490	490	927	0:SP3_SP2_SP3	C	C	B[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	B[6a]-3:B[5]-3:C-4:H-1:	C-4:B[6a]-3:H-1:H-1:	N[6a]-3:N[6a]-3:C-4:	C(B[6a]N[6a]2)(B[5]O[5]2)(CB[6a]HH)(H)	C(CB[6a]B[5]H)(B[6a]N[6a]2)(H)2	B[6a](N[6a]C[6a,6a]H)2(CB[5]CH)	C(B[6a]N[6a]2)(B[5]O[5]2)(CB[6a]HH)(H)	C(CB[6a]B[5]H)(B[6a]N[6a]2)(H)2	B[6a](N[6a]C[6a,6a]H)2(CB[5]CH){3|C<3>}	113.7420	0.095	2	113.7420	0.009	2	113.7420	0.009	2	112.1542	5.529	6	111.5821	7.699	25	111.5821	7.699	25
490	490	927	0:SP3_SP2_SP3	C	C	B[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	B[6a]-3:B[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	N[6a]-3:N[6a]-3:C-4:	C(B[6a]N[6a]2)(B[5]O[5]2)(CCHH)(H)	C(CB[6a]B[5]H)(COO)(H)2	B[6a](N[6a]C[6a,6a]H)2(CB[5]CH)	C(B[6a]N[6a]2)(B[5]O[5]2)(CCHH)(H)	C(CB[6a]B[5]H)(COO)(H)2	B[6a](N[6a]C[6a,6a]H)2(CB[5]CH){3|C<3>}	112.2477	2.304	3	112.2477	5.311	3	112.2477	5.311	3	112.1542	5.529	6	111.5821	7.699	25	111.5821	7.699	25
490	490	927	0:SP3_SP2_SP3	C	C	B[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	B[6a]-3:N[6]-3:C-4:H-1:	C-4:C[6a]-3:H-1:H-1:	N[6a]-3:N[6a]-3:C-4:	C(B[6a]N[6a]2)(N[6]C[6]2)(CC[6a]HH)(H)	C(CB[6a]N[6]H)(C[6a]C[6a]2)(H)2	B[6a](N[6a]C[6a,6a]H)2(CN[6]CH)	C(B[6a]N[6a]2)(N[6]C[6]2)(CC[6a]HH)(H)	C(CB[6a]N[6]H)(C[6a]C[6a]2)(H)2	B[6a](N[6a]C[6a,6a]H)2(CN[6]CH){3|C<3>}	108.6980	0.000	1	108.6980	0.000	1	108.6980	0.000	1	112.1542	5.529	6	111.5821	7.699	25	111.5821	7.699	25
490	490	927	0:SP3_SP2_SP3	C	C	B[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	B[6a]-3:B[5]-3:C-4:H-1:	C-4:C[5]-4:H-1:H-1:	N[6a]-3:N[6a]-3:C-4:	C(B[6a]N[6a]2)(B[5]O[5]2)(CC[5]HH)(H)	C(CB[6a]B[5]H)(C[5]C[5]2H)(H)2	B[6a](N[6a]C[6a,6a]H)2(CB[5]CH)	C(B[6a]N[6a]2)(B[5]O[5]2)(CC[5]HH)(H)	C(CB[6a]B[5]H)(C[5]C[5]2H)(H)2	B[6a](N[6a]C[6a,6a]H)2(CB[5]CH){3|C<3>}	112.6130	0.890	2	112.6130	0.791	2	112.6130	0.791	2	112.6130	0.791	2	111.5821	7.699	25	111.5821	7.699	25
490	490	927	0:SP3_SP2_SP3	C	C	B[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	B[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(B[6a]C[6a]2)(CH3)3	C(CB[6a]CC)(H)3	B[6a](C[6a]C[6a]H)2(CC3)	C(B[6a]C[6a]2)(CH3)3	C(CB[6a]CC)(H)3	B[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|N<3>}	110.5382	2.174	12	110.5014	5.343	15	110.5014	5.343	15	110.5014	5.343	15	111.5821	7.699	25	111.5821	7.699	25
490	490	927	0:SP3_SP2_SP3	C	C	B[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	B[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(B[6a]C[6a]2)(CH3)3	C(CB[6a]CC)(H)3	B[6a](C[6a]C[6a]H)2(CC3)	C(B[6a]C[6a]2)(CH3)3	C(CB[6a]CC)(H)3	B[6a](C[6a]C[6a]H)2(CC3){1|C<4>,1|H<1>,1|N<3>}	110.3543	3.371	3	110.5014	5.343	15	110.5014	5.343	15	110.5014	5.343	15	111.5821	7.699	25	111.5821	7.699	25
490	490	927	0:SP3_SP2_SP3	C	C	B[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C-4:B[6a]-3:H-1:H-1:	B[6a]-3:B[5]-3:C-4:H-1:	N[6a]-3:N[6a]-3:C-4:	C(CB[6a]B[5]H)(B[6a]N[6a]2)(H)2	C(B[6a]N[6a]2)(B[5]O[5]2)(CB[6a]HH)(H)	B[6a](N[6a]C[6a,6a]H)2(CCHH)	C(CB[6a]B[5]H)(B[6a]N[6a]2)(H)2	C(B[6a]N[6a]2)(B[5]O[5]2)(CB[6a]HH)(H)	B[6a](N[6a]C[6a,6a]H)2(CCHH){3|C<3>}	116.9400	1.587	2	116.9400	2.518	2	116.9400	2.518	2	116.9400	2.518	2	111.5821	7.699	25	111.5821	7.699	25
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	2:4:3:1:	4:2:1:	S-2:C-4:C-3:H-1:	S-2:C-4:C-3:H-1:	C-4:O-2:O-1:	C(SC[6a])(CCHS)(COO)(H)	C(SC[6a])(CCHS)(COO)(H)	C(CCHS)(OC)(O)	C(SC[6a])(CCHS)(COO)(H)	C(SC[6a])(CCHS)(COO)(H)	C(CCHS)(OC)(O)	112.0630	0.000	1	112.0630	0.000	1	112.0630	0.000	1	112.0630	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	3:4:1:	O-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(OC[4])(CH3)(CCH)(H)	C(CCHO)(H)3	C(CC[6a]H)(CCHO)(H)	C(OC[4])(CH3)(CCH)(H)	C(CCHO)(H)3	C(CC[6a]H)(CCHO)(H)	113.0860	0.000	1	113.0860	0.000	1	113.0860	0.000	1	111.9870	1.710	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	3:4:1:	O-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(H)3	C(NC[6a]H)(CCHO)(O)	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(H)3	C(NC[6a]H)(CCHO)(O)	110.5410	0.000	1	110.5410	0.000	1	110.5410	0.000	1	111.9870	1.710	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	3:4:1:	S-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(SC[5])(CH3)(CNO)(H)	C(CCHS)(H)3	C(NC[5]H)(CCHS)(O)	C(SC[5])(CH3)(CNO)(H)	C(CCHS)(H)3	C(NC[5]H)(CCHS)(O)	112.3340	0.000	1	112.3340	0.000	1	112.3340	0.000	1	111.9870	1.710	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:1:1:	O-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(OC[4])(CH3)(CHH)(H)	C(CCHO)(H)3	C(CCHO)(H)2	C(OC[4])(CH3)(CHH)(H)	C(CCHO)(H)3	C(CCHO)(H)2	109.7310	0.000	1	109.7310	0.000	1	109.7310	0.000	1	110.1550	2.660	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:1:1:	O-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(OC[6a])(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(O)2	C(OC[6a])(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(O)2	110.2398	1.809	5	110.2398	3.271	5	110.2398	3.271	5	110.1550	2.660	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:2:1:	N-2:C-4:C-3:H-1:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(NC[5])(CF3)(COO)(H)	C(CCHN)(F)3	C(CCHN)(OC)(O)	C(NC[5])(CF3)(COO)(H)	C(CCHN)(F)3	C(CCHN)(OC)(O)	110.8335	0.506	2	110.8335	0.256	2	110.8335	0.256	2	109.4074	1.467	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:2:1:	N-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NC[6a])(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	C(NC[6a])(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	108.6853	0.791	3	108.6853	0.625	3	108.6853	0.625	3	109.4074	1.467	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:2:1:	O-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(OC[6])(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	C(OC[6])(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	110.2650	0.000	1	110.2650	0.000	1	109.3888	1.472	37	109.4074	1.467	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:2:1:	O-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(OC[6a])(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	C(OC[6a])(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	110.3376	0.646	7	110.3376	0.417	7	109.3888	1.472	37	109.4074	1.467	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:2:1:	O-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(OC[6a])(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OH)(O)	C(OC[6a])(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OH)(O)	108.9627	0.836	28	108.9627	0.699	28	109.3888	1.472	37	109.4074	1.467	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:2:1:	O-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(ON[5])(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	C(ON[5])(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	113.8020	0.000	1	113.8020	0.000	1	109.3888	1.472	37	109.4074	1.467	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:3:1:	N-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(NC[6a])(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NHH)(O)	C(NC[6a])(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NHH)(O)	107.8850	0.000	1	107.8850	0.000	1	107.8850	0.000	1	111.2308	1.512	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:3:1:	O-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(OC[6])(CH3)(CNO)(H)	C(CCHO)(H)3	C(CCHO)(NCC)(O)	C(OC[6])(CH3)(CNO)(H)	C(CCHO)(H)3	C(CCHO)(NCC)(O)	111.3812	0.441	4	111.3812	0.194	4	111.4904	1.050	18	111.2308	1.512	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:3:1:	O-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(H)3	C(CCHO)(NCC)(O)	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(H)3	C(CCHO)(NCC)(O)	112.0039	0.873	10	112.0039	0.762	10	111.4904	1.050	18	111.2308	1.512	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:3:1:	O-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(H)3	C(CCHO)(NCH)(O)	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(H)3	C(CCHO)(NCH)(O)	110.9115	0.251	2	110.9115	0.063	2	111.4904	1.050	18	111.2308	1.512	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:3:1:	O-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(H)3	C(CCHO)(NHN)(O)	C(OC[6a])(CH3)(CNO)(H)	C(CCHO)(H)3	C(CCHO)(NHN)(O)	109.7205	0.848	2	109.7205	0.719	2	111.4904	1.050	18	111.2308	1.512	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:3:1:	S-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(SC[6a])(CH3)(CNO)(H)	C(CCHS)(H)3	C(CCHS)(NCH)(O)	C(SC[6a])(CH3)(CNO)(H)	C(CCHS)(H)3	C(CCHS)(NCH)(O)	110.7883	0.672	3	110.7883	0.452	3	110.7883	0.452	3	111.2308	1.512	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:1:1:1:	4:4:1:	S-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(SC[6a])(CH3)(CCO)(H)	C(CCHS)(H)3	C(CCHS)2(O)	C(SC[6a])(CH3)(CCO)(H)	C(CCHS)(H)3	C(CCHS)2(O)	113.6877	0.246	3	113.6877	0.061	3	113.6877	0.061	3	113.6877	0.061	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:2:1:1:	4:2:2:	S-2:C-4:C-3:H-1:	C-4:C-2:H-1:H-1:	C-4:N-2:O-2:	C(SC[6a])(CCHH)(CNO)(H)	C(CCHS)(CC)(H)2	C(CCHS)(NS)(OC)	C(SC[6a])(CCHH)(CNO)(H)	C(CCHS)(CC)(H)2	C(CCHS)(NS)(OC)	113.2290	0.000	1	113.2290	0.000	1	113.2290	0.000	1	113.2290	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:3:1:1:	3:4:1:	S-2:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(SC[6a])(CCHH)(CCH)(H)	C(CCHS)(CCC)(H)2	C(CC[6a]2)(CCHS)(H)	C(SC[6a])(CCHH)(CCH)(H)	C(CCHS)(CCC)(H)2	C(CC[6a]2)(CCHS)(H)	111.5040	0.000	1	111.5040	0.000	1	111.5040	0.000	1	111.5040	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:3:1:1:	4:3:1:	O-2:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C(OC[6a])(CHHN)(CCH)(H)	C(CCHO)(NCS)(H)2	C(CCHO)(CHH)(H)	C(OC[6a])(CHHN)(CCH)(H)	C(CCHO)(NCS)(H)2	C(CCHO)(CHH)(H)	112.6300	0.000	1	112.6300	0.000	1	112.6300	0.000	1	112.6300	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:4:1:1:	3:4:1:	O-2:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(ON[5])(CCHH)(CNO)(H)	C(CCHO)(CC3)(H)2	C(NC[6a]C)(CCHO)(O)	C(ON[5])(CCHH)(CNO)(H)	C(CCHO)(CC3)(H)2	C(NC[6a]C)(CCHO)(O)	107.6790	0.000	1	107.6790	0.000	1	107.6790	0.000	1	107.6790	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:4:1:1:	4:1:1:	S-2:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(SC[5a])(CCHH)(COO)(H)	C(CCHS)(CH3)(H)2	C(CCHS)(O)2	C(SC[5a])(CCHH)(COO)(H)	C(CCHS)(CH3)(H)2	C(CCHS)(O)2	110.7420	0.000	1	110.7420	0.000	1	110.7420	0.000	1	110.7420	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:4:1:1:	4:2:1:	O-2:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(OC[6a])(CCHH)(COO)(H)	C(CCHO)(CH3)(H)2	C(CCHO)(OH)(O)	C(OC[6a])(CCHH)(COO)(H)	C(CCHO)(CH3)(H)2	C(CCHO)(OH)(O)	113.3800	0.000	1	113.3800	0.000	1	113.3800	0.000	1	111.8355	4.771	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:4:1:1:	4:2:1:	S-2:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(SC[5])(CCHH)(COO)(H)	C(CCHS)(CH3)(H)2	C(CCHS)(OH)(O)	C(SC[5])(CCHH)(COO)(H)	C(CCHS)(CH3)(H)2	C(CCHS)(OH)(O)	110.2910	0.000	1	110.2910	0.000	1	110.2910	0.000	1	111.8355	4.771	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:4:1:1:	4:3:1:	O-2:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(OC[6])(CCHH)(CCH)(H)	C(CCHO)(CH3)(H)2	C(CCHO)(CCH)(H)	C(OC[6])(CCHH)(CCH)(H)	C(CCHO)(CH3)(H)2	C(CCHO)(CCH)(H)	112.3710	0.000	1	112.3710	0.000	1	112.3710	0.000	1	112.3710	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:4:1:1:	4:3:3:	S-2:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(SC[5a])(CCHH)(CCC)(H)	C(CCHH)(CCHS)(H)2	C(CCHS)(CCH)(COO)	C(SC[5a])(CCHH)(CCC)(H)	C(CCHH)(CCHS)(H)2	C(CCHS)(CCH)(COO)	116.9500	0.000	1	116.9500	0.000	1	116.9500	0.000	1	116.9500	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:4:2:1:	4:3:1:	O-2:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(OC[6])(CCHO)(CCH)(H)	C(CCHH)(CCHO)(OC)(H)	C(CCHO)(CCH)(H)	C(OC[6])(CCHO)(CCH)(H)	C(CCHH)(CCHO)(OC)(H)	C(CCHO)(CCH)(H)	117.4200	0.000	1	117.4200	0.000	1	117.4200	0.000	1	117.4200	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:4:3:1:	4:3:1:	S-2:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:H-1:	C(SN[5])(CCHN)(CCH)(H)	C(CCCH)(CCHS)(NCH)(H)	C(CCHS)(CHH)(H)	C(SN[5])(CCHN)(CCH)(H)	C(CCCH)(CCHS)(NCH)(H)	C(CCHS)(CHH)(H)	113.4790	0.000	1	113.4790	0.000	1	113.4790	0.000	1	113.4790	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:3:1:	4:4:4:1:	4:2:1:	N-2:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(NC[5,6])(CCCH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OC)(O)	C(NC[5,6])(CCCH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OC)(O)	113.1850	0.000	1	113.1850	0.000	1	113.1850	0.000	1	113.1850	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	3:4:1:	O-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(OC[6a])(CH3)2(CNO)	C(CCCO)(H)3	C(NC[5a]H)(CCCO)(O)	C(OC[6a])(CH3)2(CNO)	C(CCCO)(H)3	C(NC[5a]H)(CCCO)(O)	108.8271	1.385	16	108.8271	1.919	16	108.8271	1.919	16	108.8271	1.919	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	3:4:3:	O-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(OC[6a])(CH3)2(CCC)	C(CCCO)(H)3	C(CC[6a]H)(CCCO)(CCH)	C(OC[6a])(CH3)2(CCC)	C(CCCO)(H)3	C(CC[6a]H)(CCCO)(CCH)	112.3118	2.363	4	112.3118	5.582	4	112.3118	5.582	4	112.3118	5.582	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	4:1:1:	O-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(OC[5])(CH3)2(CHH)	C(CCCO)(H)3	C(CCCO)(H)2	C(OC[5])(CH3)2(CHH)	C(CCCO)(H)3	C(CCCO)(H)2	112.0330	2.000	2	112.0330	3.999	2	112.0330	3.999	2	112.0330	3.999	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	4:2:1:	O-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(OC[6a])(CH3)2(COO)	C(CCCO)(H)3	C(CCCO)(OC)(O)	C(OC[6a])(CH3)2(COO)	C(CCCO)(H)3	C(CCCO)(OC)(O)	109.6564	3.055	10	109.6564	9.335	10	109.9197	8.324	26	110.3080	8.451	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	4:2:1:	O-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(OC[6a])(CH3)2(COO)	C(CCCO)(H)3	C(CCCO)(OH)(O)	C(OC[6a])(CH3)2(COO)	C(CCCO)(H)3	C(CCCO)(OH)(O)	110.0842	2.863	16	110.0842	8.197	16	109.9197	8.324	26	110.3080	8.451	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	4:2:1:	S-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(SC[6a])(CH3)2(COO)	C(CCCS)(H)3	C(CCCS)(OH)(O)	C(SC[6a])(CH3)2(COO)	C(CCCS)(H)3	C(CCCS)(OH)(O)	111.5205	0.018	2	111.5205	0.000	2	112.1970	1.373	3	110.3080	8.451	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	4:2:1:	S-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(SC[6a])(CHHN)(CH3)(COO)	C(CCCS)(H)3	C(CCCS)(OC)(O)	C(SC[6a])(CHHN)(CH3)(COO)	C(CCCS)(H)3	C(CCCS)(OC)(O)	113.5500	0.000	1	113.5500	0.000	1	112.1970	1.373	3	110.3080	8.451	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	4:2:1:	Se-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(SeC[6a])(CCHO)(CH3)(COO)	C(CSeCC)(H)3	C(CSeCC)(OC)(O)	C(SeC[6a])(CCHO)(CH3)(COO)	C(CSeCC)(H)3	C(CSeCC)(OC)(O)	114.7380	0.000	1	114.7380	0.000	1	114.7380	0.000	1	110.3080	8.451	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	4:2:2:	O-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(OC[6a])(CH3)2(COO)	C(CCCO)(H)3	C(CCCO)(OCu)2	C(OC[6a])(CH3)2(COO)	C(CCCO)(H)3	C(CCCO)(OCu)2	109.2632	3.487	4	109.2632	12.162	4	109.2632	12.162	4	109.2632	12.162	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	4:3:1:	O-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(OC[5])(CH3)2(CCH)	C(CCCO)(H)3	C(CCCO)(CCH)(H)	C(OC[5])(CH3)2(CCH)	C(CCCO)(H)3	C(CCCO)(CCH)(H)	109.7290	1.095	2	109.7290	1.198	2	110.0008	0.965	5	110.1566	1.214	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	4:3:1:	O-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(OC[6])(CCHO)(CH3)(CCH)	C(CCCO)(H)3	C(CCCO)(CHH)(H)	C(OC[6])(CCHO)(CH3)(CCH)	C(CCCO)(H)3	C(CCCO)(CHH)(H)	108.9150	0.000	1	108.9150	0.000	1	110.0008	0.965	5	110.1566	1.214	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	4:3:1:	O-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(OC[6a])(CH3)2(CCH)	C(CCCO)(H)3	C(CCCO)(CHO)(H)	C(OC[6a])(CH3)2(CCH)	C(CCCO)(H)3	C(CCCO)(CHO)(H)	110.8155	0.093	2	110.8155	0.009	2	110.0008	0.965	5	110.1566	1.214	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	4:3:1:	O-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(OC[6a])(CH3)2(CNO)	C(CCCO)(H)3	C(CCCO)(NHO)(O)	C(OC[6a])(CH3)2(CNO)	C(CCCO)(H)3	C(CCCO)(NHO)(O)	110.5460	1.732	2	110.5460	3.001	2	110.5460	3.001	2	110.1566	1.214	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	4:4:1:	S-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(SC[6a])(CH3)2(CCO)	C(CCCS)(H)3	C(CCCS)(CCHH)(O)	C(SC[6a])(CH3)2(CCO)	C(CCCS)(H)3	C(CCCS)(CCHH)(O)	111.0440	0.371	2	111.0440	0.137	2	111.0440	0.137	2	111.0440	0.137	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:1:1:1:	4:4:3:	O-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(OC[6a])(CH3)2(CCC)	C(CCCO)(H)3	C(CCCO)(CH3)(CHH)	C(OC[6a])(CH3)2(CCC)	C(CCCO)(H)3	C(CCCO)(CH3)(CHH)	112.4850	2.432	2	112.4850	5.917	2	112.4850	5.917	2	112.4850	5.917	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:3:1:1:	4:2:1:	S-2:C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(SC[6a])(CHHN)(CH3)(COO)	C(CCCS)(NCH)(H)2	C(CCCS)(OC)(O)	C(SC[6a])(CHHN)(CH3)(COO)	C(CCCS)(NCH)(H)2	C(CCCS)(OC)(O)	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:4:2:1:	4:2:1:	Se-2:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(SeC[6a])(CCHO)(CH3)(COO)	C(CSeCC)(CCHN)(OH)(H)	C(CSeCC)(OC)(O)	C(SeC[6a])(CCHO)(CH3)(COO)	C(CSeCC)(CCHN)(OH)(H)	C(CSeCC)(OC)(O)	110.6230	0.000	1	110.6230	0.000	1	110.6230	0.000	1	110.6230	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	2:4:4:3:	4:4:2:1:	4:3:1:	O-2:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(OC[6])(CCHO)(CH3)(CCH)	C(CCCO)(CCHH)(OH)(H)	C(CCCO)(CHH)(H)	C(OC[6])(CCHO)(CH3)(CCH)	C(CCCO)(CCHH)(OH)(H)	C(CCCO)(CHH)(H)	109.0030	0.000	1	109.0030	0.000	1	109.0030	0.000	1	109.0030	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:2:4:1:	3:4:1:1:	3:4:1:	C-3:O-2:C-4:H-1:	N-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(ON[5])(CHHN)(H)	C(NC[6a]C)(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(ON[5])(CHHN)(H)	C(NC[6a]C)(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	112.5000	0.000	1	112.5000	0.000	1	112.5000	0.000	1	112.5000	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:2:4:1:	4:1:1:1:	3:4:1:	C-3:N-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(NC[6a])(CH3)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NC[6a])(CH3)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(O)	107.4470	0.000	1	107.4470	0.000	1	107.4470	0.000	1	109.8814	3.656	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:2:4:1:	4:1:1:1:	3:4:1:	C-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(OC[6a])(CH3)(H)	C(CCHO)(H)3	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(OC[6a])(CH3)(H)	C(CCHO)(H)3	C(C[6a]C[6a]2)(CCHO)(O)	109.8125	0.637	2	109.8125	0.406	2	109.8125	0.406	2	109.8814	3.656	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:2:4:1:	4:1:1:1:	3:4:1:	C-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(OC[6a])(CH3)(H)	C(CCHO)(H)3	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(OC[6a])(CH3)(H)	C(CCHO)(H)3	C(N[5]C[5]2)(CCHO)(O)	109.5290	1.011	3	109.5290	1.023	3	109.5290	1.023	3	109.8814	3.656	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:2:4:1:	4:1:1:1:	3:4:1:	C-3:S-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC[6a])(CH3)(H)	C(CCHS)(H)3	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(SC[6a])(CH3)(H)	C(CCHS)(H)3	C(C[6a]C[6a]2)(CCHS)(O)	113.5110	0.000	1	113.5110	0.000	1	113.5110	0.000	1	109.8814	3.656	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:2:4:1:	4:2:1:1:	3:4:2:	C-3:O-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(OC[6a])(CHHO)(H)	C(CCHO)(OH)(H)2	C(C[6a]C[6a]2)(CCHO)(NO)	C(CC[6a]N)(OC[6a])(CHHO)(H)	C(CCHO)(OH)(H)2	C(C[6a]C[6a]2)(CCHO)(NO)	111.9680	0.000	1	111.9680	0.000	1	111.9680	0.000	1	111.9680	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:2:4:1:	4:4:4:1:	3:4:1:	C-3:Se-2:C-4:H-1:	S-4:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SeC[6a])(CCHS)(H)	C(SC[6a]OO)(CSeCH)(CCHH)(H)	C(C[6a]C[6a]2)(CSeCH)(O)	C(CC[6a]O)(SeC[6a])(CCHS)(H)	C(SC[6a]OO)(CSeCH)(CCHH)(H)	C(C[6a]C[6a]2)(CSeCH)(O)	113.7720	0.000	1	113.7720	0.000	1	113.7720	0.000	1	113.7720	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:2:4:3:	4:1:1:1:	4:2:1:	C[6a]-3:N-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a])(CH3)(COO)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a])(CH3)(COO)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(OC)(O)	107.0280	0.000	1	107.0280	0.000	1	107.0280	0.000	1	107.0280	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:2:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:O-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(OC[6a])(CCHH)(COO)	C(CC[6a]CO)(CCH)(H)2	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(OC[6a])(CCHH)(COO)	C(CC[6a]CO)(CCH)(H)2	C(CC[6a]CO)(OC)(O)	106.7515	0.280	4	106.7515	0.078	4	106.7515	0.078	4	107.2460	1.281	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:2:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:S-2:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	C(CC[6a]CS)(NOO)(H)2	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	C(CC[6a]CS)(NOO)(H)2	C(CC[6a]CS)(OC)(O)	109.2240	0.000	1	109.2240	0.000	1	109.2240	0.000	1	107.2460	1.281	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:2:4:4:	4:1:1:1:	3:3:4:	C-3:O-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C(CC[6a]C[5])(OC[6a])(CH3)2	C(CCCO)(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCO)	C(CC[6a]C[5])(OC[6a])(CH3)2	C(CCCO)(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCO)	110.5470	2.871	2	110.5470	8.242	2	110.5470	8.242	2	110.5470	8.242	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:2:4:	4:3:1:1:	3:4:1:	C[6a]-3:C-3:S-2:C-4:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	C(CC[6a]CS)(CCH)(H)2	C(N[5]C[5,5,6]S[5])(CC[6a]CS)(O)	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	C(CC[6a]CS)(CCH)(H)2	C(N[5]C[5,5,6]S[5])(CC[6a]CS)(O)	109.4590	0.000	1	109.4590	0.000	1	109.4590	0.000	1	109.4590	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:3:4:	4:1:1:1:	3:4:3:	C[6a]-3:C-3:O-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	C(C[6a]C[6a]2)(CC[6a]N)(OPdH)(CH3)	C(CC[6a]CO)(H)3	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]Pd)	C(C[6a]C[6a]2)(CC[6a]N)(OPdH)(CH3)	C(CC[6a]CO)(H)3	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]Pd)	109.6490	0.000	1	109.6490	0.000	1	109.6490	0.000	1	109.6490	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:3:4:	4:1:1:1:	4:3:1:	C[6a]-3:B[5]-3:C-3:C-4:	C-4:H-1:H-1:H-1:	C-4:B[5]-3:C-1:	C(C[6a]C[6a]2)(B[5]O[5]2)(CB[5]C)(CH3)	C(CC[6a]B[5]C)(H)3	C(CC[6a]B[5]C)(B[5]O[5]2)(C)	C(C[6a]C[6a]2)(B[5]O[5]2)(CB[5]C)(CH3)	C(CC[6a]B[5]C)(H)3	C(CC[6a]B[5]C)(B[5]O[5]2)(C)	107.1245	0.146	2	107.1245	0.021	2	107.1245	0.021	2	107.1245	0.021	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:3:4:	4:2:1:1:	3:4:3:	C[6a]-3:C[6a]-3:C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)2(CC[6a]C)(CHHO)	C(CC[6a]2C)(OB)(H)2	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]C)(CHHO)	C(CC[6a]2C)(OB)(H)2	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]C)	112.9890	0.000	1	112.9890	0.000	1	112.9890	0.000	1	112.9890	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:3:4:	4:3:1:1:	3:4:1:	C[6a]-3:C[6a]-3:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)2(CC[6a]O)(CHHN)	C(CC[6a]2C)(NCC)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]2C)(O)	C(C[6a]C[6a]2)2(CC[6a]O)(CHHN)	C(CC[6a]2C)(NCC)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]2C)(O)	109.8350	0.000	1	109.8350	0.000	1	109.8350	0.000	1	109.8350	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:3:4:	4:4:1:1:	3:4:1:	C[6a]-3:C-3:C-3:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C(CC[6a]CC)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C(CC[6a]CC)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]CC)(O)	110.2220	0.000	1	110.2220	0.000	1	110.2220	0.000	1	110.2220	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:3:4:	4:4:1:1:	3:4:3:	C[6a]-3:C-3:C-3:C-4:	C-4:C-4:H-1:H-1:	B[5]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C(CC[6a]CC)(CH3)(H)2	C(B[5]O[5]2)(CC[6a]CC)(CHH)	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C(CC[6a]CC)(CH3)(H)2	C(B[5]O[5]2)(CC[6a]CC)(CHH)	108.3290	0.000	1	108.3290	0.000	1	108.3290	0.000	1	108.3290	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	3:4:1:1:	3:4:1:	C-3:N-3:C-4:H-1:	N-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(NC[6a]C)(CHHN)(H)	C(NC[6a]C)(CCHN)(H)2	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NC[6a]C)(CHHN)(H)	C(NC[6a]C)(CCHN)(H)2	C(C[6a]C[6a]2)(CCHN)(O)	112.7910	0.000	1	112.7910	0.000	1	112.7910	0.000	1	112.7910	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:2:4:	C-3:C-3:C-4:Cl-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C(CC[6a]N)2(CH3)(Cl)	C(CClCC)(H)3	C(C[6a]C[6a]2)(NC[6a])(CClCC)	C(CC[6a]N)2(CH3)(Cl)	C(CClCC)(H)3	C(C[6a]C[6a]2)(NC[6a])(CClCC)	108.2350	1.440	2	108.2350	2.073	2	108.2350	2.073	2	109.8197	8.570	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:2:4:	C-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C(CC[6a]C)(CC[6a]N)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CC[6a]C)(CC[6a]N)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(NC[6a])(CCCH)	112.9890	0.000	1	112.9890	0.000	1	112.9890	0.000	1	109.8197	8.570	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:3:4:	C-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CC[6a]N)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	C(CC[6a]C)(CC[6a]N)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	114.6620	0.000	1	114.6620	0.000	1	114.6620	0.000	1	114.6620	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	B[5]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(B[5]O[5]2)(CN[6]O)(CH3)(H)	C(CB[5]CH)(H)3	C(N[6]C[6]2)(CB[5]CH)(O)	C(B[5]O[5]2)(CN[6]O)(CH3)(H)	C(CB[5]CH)(H)3	C(N[6]C[6]2)(CB[5]CH)(O)	110.5660	0.000	1	110.5660	0.000	1	110.5660	0.000	1	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	109.2495	0.233	2	109.2495	0.054	2	109.3793	0.078	3	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CN[5a]O)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CN[5a]O)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	109.6390	0.000	1	109.6390	0.000	1	109.3793	0.078	3	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]O)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CC[6a]O)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,5,6]S[5])(CCCH)(O)	110.9825	0.175	2	110.9825	0.031	2	110.9825	0.031	2	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C(CC[6a]O)(CN[5a]O)(CH3)(H)	C(CCCH)(H)3	C(N[5a]C[5a]N[5a])(CCCH)(O)	C(CC[6a]O)(CN[5a]O)(CH3)(H)	C(CCCH)(H)3	C(N[5a]C[5a]N[5a])(CCCH)(O)	110.1700	0.000	1	110.1700	0.000	1	110.1700	0.000	1	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(NC[6a]H)(CH3)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NC[6a]H)(CH3)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(O)	108.1747	0.209	3	108.1747	0.044	3	108.1747	0.044	3	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C[6]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6]C[6]O[6])(CC[6a]O)(CH3)(H)	C(CC[6]CH)(H)3	C(C[6a]C[6a]2)(CC[6]CH)(O)	C(C[6]C[6]O[6])(CC[6a]O)(CH3)(H)	C(CC[6]CH)(H)3	C(C[6a]C[6a]2)(CC[6]CH)(O)	110.5860	0.000	1	110.5860	0.000	1	110.5860	0.000	1	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	C(CC[6a]CH)(Cl)3	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	C(CC[6a]CH)(Cl)3	C(C[5a]N[5a]2)(CC[6a]CH)(O)	112.0370	0.000	1	112.0370	0.000	1	112.0370	0.000	1	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(C[6a]C[6a]2)(CC[6a]CH)(O)	110.6052	0.617	6	110.6052	0.380	6	110.6052	0.380	6	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[3]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[3]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(N[3]C[3]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[3]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(N[3]C[3]2)(CC[6a]CH)(O)	109.8290	0.000	1	109.8290	0.000	1	109.8290	0.000	1	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	108.0050	1.229	2	108.0050	1.510	2	109.1826	2.309	15	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(N[5]C[5]2)(CC[6a]CH)(O)	109.7309	0.775	7	109.7309	0.601	7	109.1826	2.309	15	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(N[5]C[5]N[5])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(N[5]C[5]N[5])(CC[6a]CH)(O)	108.9355	2.096	6	108.9355	4.394	6	109.1826	2.309	15	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(N[6]C[6,6a]C[6])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(N[6]C[6,6a]C[6])(CC[6a]CH)(O)	109.1490	0.000	1	109.1490	0.000	1	109.4640	0.509	3	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C(CC[6a]CH)(H)3	C(N[6]C[6]2)(CC[6a]CH)(O)	109.6215	0.933	2	109.6215	0.870	2	109.4640	0.509	3	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	N[6]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(N[6]C[6]2)(CC[6a]O)(CH3)(H)	C(CN[6]CH)(H)3	C(C[6a]C[6a]2)(CN[6]CH)(O)	C(N[6]C[6]2)(CC[6a]O)(CH3)(H)	C(CN[6]CH)(H)3	C(C[6a]C[6a]2)(CN[6]CH)(O)	111.5180	0.000	1	111.5180	0.000	1	111.5180	0.000	1	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:1:	N[6]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(N[6]C[6]2)(CN[6]O)(CH3)(H)	C(CN[6]CH)(H)3	C(N[6]C[6]2)(CN[6]CH)(O)	C(N[6]C[6]2)(CN[6]O)(CH3)(H)	C(CN[6]CH)(H)3	C(N[6]C[6]2)(CN[6]CH)(O)	110.1905	1.112	2	110.1905	1.237	2	110.1905	1.237	2	109.7369	1.728	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:2:	C-3:C-3:C-4:Cl-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)2(CH3)(Cl)	C(CClCC)(H)3	C(C[6a]C[6a]2)(CClCC)(NTi)	C(CC[6a]N)2(CH3)(Cl)	C(CClCC)(H)3	C(C[6a]C[6a]2)(CClCC)(NTi)	111.3645	0.460	2	111.3645	0.212	2	111.3645	0.212	2	114.5565	4.848	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:2:	C[6a]-3:C-3:C-4:H-1:	C-4:Br-1:Br-1:Br-1:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(CBr3)(H)	C(CC[6a]CH)(Br)3	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CBr3)(H)	C(CC[6a]CH)(Br)3	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	116.8770	0.000	1	116.8770	0.000	1	116.8770	0.000	1	114.5565	4.848	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:2:	C[6a]-3:C-3:C-4:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	C(CC[6a]CH)(Cl)3	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	C(CC[6a]CH)(Cl)3	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	115.6150	0.509	2	115.6150	0.259	2	115.6150	0.259	2	114.5565	4.848	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:2:	C[6a]-3:C-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	115.2053	1.449	3	115.2053	2.099	3	115.2053	2.099	3	114.5565	4.848	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	3:4:3:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(CH3)(H)	C(CC[6a]CH)(H)3	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]H)	C(C[6a]C[6a]2)(CC[6a]C)(CH3)(H)	C(CC[6a]CH)(H)3	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]H)	109.7440	0.697	2	109.7440	0.486	2	109.7440	0.486	2	109.7440	0.486	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C-4:N-2:Cl-1:	C(C[6a]C[6a]2)(CClN)(CF3)(H)	C(CC[6a]CH)(F)3	C(CC[6a]CH)(NO)(Cl)	C(C[6a]C[6a]2)(CClN)(CF3)(H)	C(CC[6a]CH)(F)3	C(CC[6a]CH)(NO)(Cl)	111.6640	0.000	1	111.6640	0.000	1	111.6640	0.000	1	111.6640	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C-4:C-3:Br-1:	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C(CC[6a]CH)(F)3	C(CC[6a]CH)(CC[6a]Br)(Br)	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C(CC[6a]CH)(F)3	C(CC[6a]CH)(CC[6a]Br)(Br)	111.6380	1.675	5	111.6380	2.805	5	111.6380	2.805	5	111.6380	2.805	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:2:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CHHO)(H)	C(CC[6a]CH)(OC)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CHHO)(H)	C(CC[6a]CH)(OC)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	109.6250	0.000	1	109.6250	0.000	1	109.6250	0.000	1	109.6250	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:2:1:1:	3:4:2:	C[6a]-3:C-3:C-4:H-1:	C-4:Se-2:H-1:H-1:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(CSeHH)(H)	C(CC[6a]CH)(SeC[6a])(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(CSeHH)(H)	C(CC[6a]CH)(SeC[6a])(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(NN)	112.4145	0.121	2	112.4145	0.015	2	112.4145	0.015	2	112.4145	0.015	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:2:2:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:O-2:O-2:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CHOO)(H)	C(CC[6a]CH)(OC)2(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CHOO)(H)	C(CC[6a]CH)(OC)2(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	107.8050	0.000	1	107.8050	0.000	1	107.8050	0.000	1	107.8050	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:3:1:1:	3:4:1:	C[5a]-3:C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]CH)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5a]CH)(O)	110.0515	0.077	2	110.0515	0.006	2	110.0515	0.006	2	109.9325	1.558	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:3:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	C(CC[6a]CH)(CN[6]O)(F)2	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	C(CC[6a]CH)(CN[6]O)(F)2	C(C[5a]N[5a]2)(CC[6a]CH)(O)	112.4930	0.000	1	112.4930	0.000	1	112.4930	0.000	1	109.9325	1.558	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:3:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:F-1:H-1:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	C(CC[6a]CH)(CN[6]O)(F)(H)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	C(CC[6a]CH)(CN[6]O)(F)(H)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	110.5380	0.000	1	110.5380	0.000	1	110.5380	0.000	1	109.9325	1.558	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:3:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	109.3270	0.000	1	109.3270	0.000	1	109.3270	0.000	1	109.9325	1.558	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:3:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]N[6a])(CN[5]O)(CCHH)(H)	C(CC[6a]CH)(CCI)(H)2	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]N[6a])(CN[5]O)(CCHH)(H)	C(CC[6a]CH)(CCI)(H)2	C(N[5]C[5]2)(CC[6a]CH)(O)	108.2520	0.000	1	108.2520	0.000	1	108.2520	0.000	1	109.9325	1.558	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:3:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C(N[6]C[6]2)(CC[6a]CH)(O)	109.3735	0.366	2	109.3735	0.134	2	109.3735	0.134	2	109.9325	1.558	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:3:1:1:	3:4:2:	C[5a]-3:C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	C(CC[5a]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CC[5a]CH)(NN)	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	C(CC[5a]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CC[5a]CH)(NN)	112.2710	0.000	1	112.2710	0.000	1	112.2710	0.000	1	112.2710	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:3:3:1:	3:4:1:	C-3:C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)2(CCHN)(H)	C(CCCH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)2(CCHN)(H)	C(CCCH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	110.8445	2.109	2	110.8445	4.449	2	110.8445	4.449	2	110.3862	1.520	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:3:3:1:	3:4:1:	C[5a]-3:C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	C(CC[5a]CH)(COO)2(H)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	C(CC[5a]CH)(COO)2(H)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	110.0340	0.000	1	110.0340	0.000	1	109.7285	0.187	2	110.3862	1.520	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:3:3:1:	3:4:1:	C[5a]-3:C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	C(CC[5a]CH)(COO)2(H)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	C(CC[5a]CH)(COO)2(H)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	109.4230	0.000	1	109.4230	0.000	1	109.7285	0.187	2	110.3862	1.520	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:3:3:1:	3:4:1:	N[5]-3:C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	N[5]-3:C-4:O-1:	C(N[5]C[5]2)(CN[5]O)(CCCH)(H)	C(CN[5]CH)(CCH)2(H)	C(N[5]C[5]2)(CN[5]CH)(O)	C(N[5]C[5]2)(CN[5]O)(CCCH)(H)	C(CN[5]CH)(CCH)2(H)	C(N[5]C[5]2)(CN[5]CH)(O)	110.7850	0.000	1	110.7850	0.000	1	110.7850	0.000	1	110.3862	1.520	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:3:4:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CCCH)(H)	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CCCH)(H)	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	107.7030	0.000	1	107.7030	0.000	1	107.7030	0.000	1	107.7030	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:1:1:	3:4:1:	C-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)2(CCHH)(H)	C(CCCH)(CH3)(H)2	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(CC[5a]O)2(CCHH)(H)	C(CCCH)(CH3)(H)2	C(C[5a]C[5a]N[5a])(CCCH)(O)	111.0610	2.886	2	111.0610	8.331	2	111.0610	8.331	2	110.4524	2.956	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:1:1:	3:4:1:	C-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(NC[6a]O)(CCHH)(H)	C(CCHH)(CCHN)(H)2	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NC[6a]O)(CCHH)(H)	C(CCHH)(CCHN)(H)2	C(C[6a]C[6a]2)(CCHN)(O)	108.4710	0.000	1	108.4710	0.000	1	108.4710	0.000	1	110.4524	2.956	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	112.4310	0.000	1	112.4310	0.000	1	112.4310	0.000	1	110.4524	2.956	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(CCCH)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(CCCH)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	112.1550	0.000	1	112.1550	0.000	1	111.9005	0.130	2	110.4524	2.956	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	111.6460	0.000	1	111.6460	0.000	1	111.9005	0.130	2	110.4524	2.956	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a,6a]C[6a])(CN[5]O)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a,6a]C[6a])(CN[5]O)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C(N[5]C[5]2)(CC[6a]CH)(O)	108.8590	0.000	1	108.8590	0.000	1	108.8590	0.000	1	110.4524	2.956	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C(N[6]C[6]2)(CC[6a]CH)(O)	110.6100	0.871	2	110.6100	0.759	2	110.6100	0.759	2	110.4524	2.956	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:N-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CHHN)(H)	C(CC[6a]CH)(NCCH)(H)2	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CHHN)(H)	C(CC[6a]CH)(NCCH)(H)2	C(N[5]C[5]2)(CC[6a]CH)(O)	109.7290	0.000	1	109.7290	0.000	1	109.7290	0.000	1	110.4524	2.956	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:1:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CHHS)(H)	C(CC[6a]CH)(SC[6a]OO)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CHHS)(H)	C(CC[6a]CH)(SC[6a]OO)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	108.3430	0.000	1	108.3430	0.000	1	108.3430	0.000	1	110.4524	2.956	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:1:1:	4:4:1:	C-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)2(CCHH)(H)	C(CCCH)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCCH)(O)	C(CC[5]O)2(CCHH)(H)	C(CCCH)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCCH)(O)	110.1938	1.636	6	110.1938	2.676	6	110.1938	2.676	6	110.1938	2.676	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:1:1:	4:4:3:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C(C[6a]C[6a]2)(CC[5]C)(CCHH)(H)	C(CC[6a]CH)(CC[5]CC)(H)2	C(C[5]C[5,6a]O[5]O)(CC[6a]CH)(CCH)	C(C[6a]C[6a]2)(CC[5]C)(CCHH)(H)	C(CC[6a]CH)(CC[5]CC)(H)2	C(C[5]C[5,6a]O[5]O)(CC[6a]CH)(CCH)	112.9090	0.000	1	112.9090	0.000	1	112.9090	0.000	1	112.9090	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:3:1:	3:4:1:	C-3:C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)2(CCCH)(H)	C(CCCH)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)2(CCCH)(H)	C(CCCH)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	109.9535	2.722	2	109.9535	7.407	2	109.9535	7.407	2	109.9535	7.407	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:4:1:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:C-4:H-1:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(CCCH)(H)	C(CC[6a]CH)(CH3)2(H)	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(CCCH)(H)	C(CC[6a]CH)(CH3)2(H)	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	111.0490	0.000	1	111.0490	0.000	1	111.0490	0.000	1	111.0490	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:1:	4:4:4:4:	3:3:4:	C-3:O-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(OAl2)(CC3)(H)	C(CCHO)(CH3)3	C(C[6a]C[6a]2)(CC[6a]Al)(CCHO)	C(CC[6a]C)(OAl2)(CC3)(H)	C(CCHO)(CH3)3	C(C[6a]C[6a]2)(CC[6a]Al)(CCHO)	115.0415	2.040	2	115.0415	4.162	2	115.0415	4.162	2	115.0415	4.162	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:2:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:N-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:S-1:	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NC)	C(CC[6a]CN)(H)3	C(C[6a]C[6a]2)(CC[6a]CN)(S)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NC)	C(CC[6a]CN)(H)3	C(C[6a]C[6a]2)(CC[6a]CN)(S)	107.2740	0.000	1	107.2740	0.000	1	107.2740	0.000	1	109.3564	1.746	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:2:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:O-2:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(CF3)(OH)	C(CC[6a]CO)(F)3	C(C[5a]C[5a]O[5a])(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CF3)(OH)	C(CC[6a]CO)(F)3	C(C[5a]C[5a]O[5a])(CC[6a]CO)(O)	109.9970	0.000	1	109.9970	0.000	1	109.9970	0.000	1	109.3564	1.746	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:2:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:O-2:	C-4:F-1:F-1:F-1:	N[4]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[4]O)(CF3)(OC)	C(CC[6a]CO)(F)3	C(N[4]C[4]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[4]O)(CF3)(OC)	C(CC[6a]CO)(F)3	C(N[4]C[4]2)(CC[6a]CO)(O)	110.1960	0.209	2	110.1960	0.044	2	110.1960	0.044	2	109.3564	1.746	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:2:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:O-2:	C-4:F-1:F-1:F-1:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(CF3)(OC)	C(CC[6a]CO)(F)3	C(N[5a]C[5a,6a]N[5a])(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[5a]O)(CF3)(OC)	C(CC[6a]CO)(F)3	C(N[5a]C[5a,6a]N[5a])(CC[6a]CO)(O)	107.8830	0.000	1	107.8830	0.000	1	107.8830	0.000	1	109.3564	1.746	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:2:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:O-2:	C-4:F-1:F-1:F-1:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	C(CC[6a]CO)(F)3	C(N[6]C[6]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	C(CC[6a]CO)(F)3	C(N[6]C[6]2)(CC[6a]CO)(O)	109.9745	1.159	2	109.9745	1.343	2	109.9745	1.343	2	109.3564	1.746	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:2:	4:1:1:1:	4:4:2:	C[6a]-3:C-3:C-4:N-2:	C-4:H-1:H-1:H-1:	C-4:Si-4:C-2:	C(C[6a]C[6a]2)(CSiC)(CH3)(NC)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(CH3)(NC)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(SiC3)(CC)	108.1820	0.000	1	108.1820	0.000	1	108.1820	0.000	1	108.1820	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:2:	4:3:1:1:	3:4:1:	C[6a]-3:C-3:C-4:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CHHN)(OH)	C(CC[6a]CO)(NC[6a]H)(H)2	C(C[6a]C[6a]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CHHN)(OH)	C(CC[6a]CO)(NC[6a]H)(H)2	C(C[6a]C[6a]2)(CC[6a]CO)(O)	109.4610	0.000	1	109.4610	0.000	1	109.4610	0.000	1	109.4610	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	3:4:1:1:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[5a]-3:C-4:H-1:H-1:	C-4:N-2:O-1:	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	C(C[5a]C[5a]S[5a])(CC[6a]2C)(H)2	C(CC[6a]2C)(NC[6a])(O)	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	C(C[5a]C[5a]S[5a])(CC[6a]2C)(H)2	C(CC[6a]2C)(NC[6a])(O)	107.3350	0.000	1	107.3350	0.000	1	107.3350	0.000	1	109.8845	13.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	3:4:1:1:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(CC[6a]HH)(COO)	C(C[6a]C[6a]N[6a])(CC[6a]2C)(H)2	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CC[6a]HH)(COO)	C(C[6a]C[6a]N[6a])(CC[6a]2C)(H)2	C(CC[6a]2C)(OH)(O)	112.4340	0.000	1	112.4340	0.000	1	112.4340	0.000	1	109.8845	13.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	3:4:1:1:	4:3:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	C(C[5a]C[5a]S[5a])(CC[6a]2C)(H)2	C(CC[6a]2C)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	C(C[5a]C[5a]S[5a])(CC[6a]2C)(H)2	C(CC[6a]2C)(NC[6a]H)(O)	107.3040	0.000	1	107.3040	0.000	1	107.3040	0.000	1	107.3040	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	3:4:2:1:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C-4:N-2:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(CC[6a]HN)(COO)	C(C[6a]C[6a]2)(CC[6a]2C)(NC)(H)	C(CC[6a]2C)(OC[6])(O)	C(C[6a]C[6a]2)2(CC[6a]HN)(COO)	C(C[6a]C[6a]2)(CC[6a]2C)(NC)(H)	C(CC[6a]2C)(OC[6])(O)	109.2380	0.000	1	109.2380	0.000	1	109.2380	0.000	1	109.2380	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	C(CC[6a]CC)(H)3	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	C(CC[6a]CC)(H)3	C(C[6a]C[6a]2)(CC[6a]CC)(O)	108.3100	0.000	1	108.3100	0.000	1	108.3100	0.000	1	107.9305	2.361	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	C(CC[6a]CN)(H)3	C(C[6a]C[6a]2)(CC[6a]CN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	C(CC[6a]CN)(H)3	C(C[6a]C[6a]2)(CC[6a]CN)(O)	109.9430	0.000	1	109.9430	0.000	1	109.9430	0.000	1	107.9305	2.361	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:S-1:	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	C(CC[6a]CN)(H)3	C(C[6a]C[6a]2)(CC[6a]CN)(S)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	C(CC[6a]CN)(H)3	C(C[6a]C[6a]2)(CC[6a]CN)(S)	106.7345	0.166	2	106.7345	0.028	2	106.7345	0.028	2	107.9305	2.361	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:1:1:1:	4:1:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(C[6a]C[6a]2)2(CH3)(CHH)	C(CC[6a]2C)(H)3	C(CC[6a]2C)(H)2	C(C[6a]C[6a]2)2(CH3)(CHH)	C(CC[6a]2C)(H)3	C(CC[6a]2C)(H)2	109.7470	0.000	1	109.7470	0.000	1	109.7470	0.000	1	109.7470	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[6a]-3:C-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	111.2950	0.000	1	111.2950	0.000	1	111.2950	0.000	1	106.3872	8.361	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(CH3)(COO)	C(CC[6a]2C)(H)3	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CH3)(COO)	C(CC[6a]2C)(H)3	C(CC[6a]2C)(OH)(O)	103.8560	1.537	2	103.8560	2.363	2	103.8560	2.363	2	106.3872	8.361	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[6a]-3:N-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(OC)(O)	105.2340	0.000	1	105.2340	0.000	1	105.2340	0.000	1	106.3872	8.361	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	N[5]-3:N[5]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]N[5])2(CH3)(COO)	C(CN[5]2C)(H)3	C(CN[5]2C)(OMn)(O)	C(N[5]C[5]N[5])2(CH3)(COO)	C(CN[5]2C)(H)3	C(CN[5]2C)(OMn)(O)	107.4620	0.000	1	107.4620	0.000	1	107.0410	0.354	2	106.3872	8.361	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	N[5]-3:N[5]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]N[5])2(CH3)(COO)	C(CN[5]2C)(H)3	C(CN[5]2C)(ORu)(O)	C(N[5]C[5]N[5])2(CH3)(COO)	C(CN[5]2C)(H)3	C(CN[5]2C)(ORu)(O)	106.6200	0.000	1	106.6200	0.000	1	107.0410	0.354	2	106.3872	8.361	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:1:1:1:	4:2:2:	C[6a]-3:N-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-2:O-2:	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(NS)(OC)	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(NS)(OC)	103.3200	0.000	1	103.3200	0.000	1	103.3200	0.000	1	103.3200	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:1:1:1:	4:4:1:	C[5a]-3:C[5a]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	C(CC[5a]2C)(H)3	C(CC[5a]2C)(CH3)(O)	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	C(CC[5a]2C)(H)3	C(CC[5a]2C)(CH3)(O)	108.6150	0.889	4	108.6150	0.791	4	108.6150	0.791	4	108.6150	0.791	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:3:1:1:	3:4:1:	C[6a]-3:C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C(C[5]C[5]2)(CC[6a]CC)(H)	112.7773	0.598	6	112.7773	0.358	6	112.7773	0.358	6	112.7773	0.358	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[5a]-3:C[6a]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	C(CC[5a]C[6a]C)(NCH)(H)2	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	C(CC[5a]C[6a]C)(NCH)(H)2	C(CC[5a]C[6a]C)(OC)(O)	105.9285	1.719	2	105.9285	2.955	2	107.7600	6.016	4	107.6095	3.322	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[5a]-3:C[6a]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	C(CC[5a]C[6a]C)(NOO)(H)2	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	C(CC[5a]C[6a]C)(NOO)(H)2	C(CC[5a]C[6a]C)(OC)(O)	110.5070	0.000	1	110.5070	0.000	1	107.7600	6.016	4	107.6095	3.322	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[5a]-3:C[6a]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(COO)	C(CC[5a]C[6a]C)(NOO)(H)2	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(COO)	C(CC[5a]C[6a]C)(NOO)(H)2	C(CC[5a]C[6a]C)(OC)(O)	108.6760	0.000	1	108.6760	0.000	1	107.7600	6.016	4	107.6095	3.322	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C(CC[6a]CC)(OC)(O)	108.0743	0.676	6	108.0743	0.457	6	108.0743	0.457	6	107.6095	3.322	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CC[6a]2C)(CCC)(H)2	C(CC[6a]2C)(OC)(O)	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CC[6a]2C)(CCC)(H)2	C(CC[6a]2C)(OC)(O)	104.2180	0.000	1	104.2180	0.000	1	104.2180	0.000	1	107.6095	3.322	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:3:1:1:	4:3:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CC[6a]2C)(CCH)(H)2	C(CC[6a]2C)(CCH)(H)	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CC[6a]2C)(CCH)(H)2	C(CC[6a]2C)(CCH)(H)	105.8050	0.000	1	105.8050	0.000	1	105.8050	0.000	1	105.8050	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:3:1:1:	4:4:1:	C[6a]-3:N-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	C(CC[6a]CN)(NC[6a]C)(H)2	C(CC[6a]CN)(CH3)(O)	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	C(CC[6a]CN)(NC[6a]C)(H)2	C(CC[6a]CN)(CH3)(O)	112.2130	0.000	1	112.2130	0.000	1	112.2130	0.000	1	112.2130	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:3:4:1:	4:2:1:	C[5a]-3:C[6a]-3:C-4:C-3:	C-4:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	C(CC[5a]C[6a]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	C(CC[5a]C[6a]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]C)(OC)(O)	109.0670	0.000	1	109.0670	0.000	1	109.0670	0.000	1	109.0670	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:4:1:1:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CC[6a]2C)(CBrHH)(H)2	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CC[6a]2C)(CBrHH)(H)2	C(CC[6a]2C)(OH)(O)	109.1270	0.000	1	109.1270	0.000	1	109.1285	0.000	2	109.1285	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:4:1:1:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CC[6a]2C)(CH3)(H)2	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CC[6a]2C)(CH3)(H)2	C(CC[6a]2C)(OH)(O)	109.1300	0.000	1	109.1300	0.000	1	109.1285	0.000	2	109.1285	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CC[6a]2C)(CHHO)(H)2	C(CC[6a]2C)(CCC)(H)	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CC[6a]2C)(CHHO)(H)2	C(CC[6a]2C)(CCC)(H)	112.0600	0.000	1	112.0600	0.000	1	112.0600	0.000	1	108.0337	11.919	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CCHH)(CNO)	C(CC[6a]2C)(CF3)(H)2	C(CC[6a]2C)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CCHH)(CNO)	C(CC[6a]2C)(CF3)(H)2	C(CC[6a]2C)(NC[6a]H)(O)	104.1445	0.284	2	104.1445	0.080	2	107.2284	10.036	5	108.0337	11.919	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CCHH)(CNO)	C(CC[6a]2C)(CN[6]HH)(H)2	C(CC[6a]2C)(NCC)(O)	C(C[6a]C[6a]2)2(CCHH)(CNO)	C(CC[6a]2C)(CN[6]HH)(H)2	C(CC[6a]2C)(NCC)(O)	108.1490	0.792	2	108.1490	0.627	2	107.2284	10.036	5	108.0337	11.919	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CCHH)(CNO)	C(CC[6a]2C)(CN[6]HH)(H)2	C(CC[6a]2C)(NHH)(O)	C(C[6a]C[6a]2)2(CCHH)(CNO)	C(CC[6a]2C)(CN[6]HH)(H)2	C(CC[6a]2C)(NHH)(O)	111.5550	0.000	1	111.5550	0.000	1	107.2284	10.036	5	108.0337	11.919	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:4:1:1:	4:4:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)2(CCHH)(CCO)	C(CC[6a]2C)(CH3)(H)2	C(CC[6a]2C)(CCHH)(O)	C(C[6a]C[6a]2)2(CCHH)(CCO)	C(CC[6a]2C)(CH3)(H)2	C(CC[6a]2C)(CCHH)(O)	110.1970	0.000	1	110.1970	0.000	1	110.1970	0.000	1	110.1970	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:4:3:1:	3:4:1:	C[6a]-3:C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C(CC[6a]CC)(CH3)(CCH)(H)	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C(CC[6a]CC)(CH3)(CCH)(H)	C(C[5]C[5]2)(CC[6a]CC)(H)	113.3390	0.000	1	113.3390	0.000	1	113.3390	0.000	1	113.3390	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:4:3:1:	4:2:1:	C[6a]-3:C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C(CC[6a]CC)(CH3)(CCH)(H)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C(CC[6a]CC)(CH3)(CCH)(H)	C(CC[6a]CC)(OC)(O)	108.5040	0.000	1	108.5040	0.000	1	108.5040	0.000	1	106.9230	4.999	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:3:	4:4:3:1:	4:2:1:	C[6a]-3:N-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	C(CC[6a]CN)(CH3)(CCH)(H)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	C(CC[6a]CN)(CH3)(CCH)(H)	C(CC[6a]CN)(OC)(O)	105.3420	0.000	1	105.3420	0.000	1	105.3420	0.000	1	106.9230	4.999	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:P-3:C-4:	C(C[5]N[5]O[5])(CC[6a]P)(CH3)2	C(CC[5]CC)(H)3	C(C[6a]C[6a]2)(PC[6a]Pd)(CC[5]CC)	C(C[5]N[5]O[5])(CC[6a]P)(CH3)2	C(CC[5]CC)(H)3	C(C[6a]C[6a]2)(PC[6a]Pd)(CC[5]CC)	110.0775	1.504	2	110.0775	2.262	2	110.0775	2.262	2	110.0775	2.262	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:1:1:1:	3:4:1:	C-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)2(CH3)2	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)2(CH3)2	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(O)	108.7930	2.268	2	108.7930	5.146	2	108.7930	5.146	2	107.7469	4.792	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:1:1:1:	3:4:1:	C-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)2(CH3)2	C(CC3)(H)3	C(N[5]C[5]2)(CC3)(O)	C(CN[5]O)2(CH3)2	C(CC3)(H)3	C(N[5]C[5]2)(CC3)(O)	106.0180	2.113	4	106.0180	4.464	4	106.0180	4.464	4	107.7469	4.792	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:C-4:	C-4:Br-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	C(CC[6a]CC)(Br)(H)2	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	C(CC[6a]CC)(Br)(H)2	C(C[6a]C[6a]2)(CC[6a]CC)(O)	107.1465	3.934	2	107.1465	15.473	2	107.1465	15.473	2	107.7469	4.792	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6]H)(CH3)2	C(CC[6a]CC)(H)3	C(C[6]C[6]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6]H)(CH3)2	C(CC[6a]CC)(H)3	C(C[6]C[6]2)(CC[6a]CC)(H)	107.0805	4.115	2	107.0805	16.930	2	107.0805	16.930	2	107.7469	4.792	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	C(CC[6a]CC)(H)3	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	C(CC[6a]CC)(H)3	C(C[6a]C[6a]2)(CC[6a]CC)(O)	109.3150	0.990	2	109.3150	0.980	2	108.4035	3.476	4	107.7469	4.792	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)2	C(CC[6a]CC)(H)3	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)2	C(CC[6a]CC)(H)3	C(C[6a]C[6a]2)(CC[6a]CC)(O)	107.4920	2.475	2	107.4920	6.125	2	108.4035	3.476	4	107.7469	4.792	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	C(CC[6a]CC)(H)3	C(N[5]C[5]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	C(CC[6a]CC)(H)3	C(N[5]C[5]2)(CC[6a]CC)(O)	111.7030	0.000	1	111.7030	0.000	1	108.4227	2.298	7	107.7469	4.792	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:1:1:1:	3:4:1:	C[6a]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CH3)2	C(CC[6a]CC)(H)3	C(N[5]C[5]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)2	C(CC[6a]CC)(H)3	C(N[5]C[5]2)(CC[6a]CC)(O)	107.8760	0.497	6	107.8760	0.247	6	108.4227	2.298	7	107.7469	4.792	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:1:1:1:	4:4:1:	C-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)2(CCHH)(CH3)	C(CC3)(H)3	C(C[5]C[5]2Fe)(CC3)(O)	C(CC[5]O)2(CCHH)(CH3)	C(CC3)(H)3	C(C[5]C[5]2Fe)(CC3)(O)	108.6608	1.478	6	108.6608	2.184	6	109.8234	20.878	14	109.8234	20.878	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:1:1:1:	4:4:1:	C-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)2(CH3)2	C(CC3)(H)3	C(C[5]C[5,6a]C[5]C)(CC3)(O)	C(CC[5]O)2(CH3)2	C(CC3)(H)3	C(C[5]C[5,6a]C[5]C)(CC3)(O)	110.6953	5.932	8	110.6953	35.186	8	109.8234	20.878	14	109.8234	20.878	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:3:1:1:	3:4:1:	C[6a]-3:C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	C(CC[6a]CC)(CCH)(H)2	C(N[5]C[5]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	C(CC[6a]CC)(CCH)(H)2	C(N[5]C[5]2)(CC[6a]CC)(O)	106.4530	0.000	1	106.4530	0.000	1	106.4530	0.000	1	106.4530	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:4:1:1:	3:4:1:	C-3:C-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)2(CCHH)2	C(CC3)(CH3)(H)2	C(C[5a]C[5a]N[5a])(CC3)(O)	C(CC[5a]O)2(CCHH)2	C(CC3)(CH3)(H)2	C(C[5a]C[5a]N[5a])(CC3)(O)	108.5063	0.658	3	108.5063	0.433	3	108.5063	0.433	3	108.5063	0.433	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:3:4:4:	4:4:1:1:	4:4:1:	C-3:C-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)2(CCHH)(CH3)	C(CCHH)(CC3)(H)2	C(C[5]C[5]2Fe)(CC3)(O)	C(CC[5]O)2(CCHH)(CH3)	C(CCHH)(CC3)(H)2	C(C[5]C[5]2Fe)(CC3)(O)	108.5312	2.777	6	108.5312	7.714	6	108.5312	7.714	6	108.5312	7.714	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	2:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHS)(H)2	C(SC[6a])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHHS)(H)2	C(SC[6a])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.0090	0.000	1	112.0090	0.000	1	112.0090	0.000	1	112.0090	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	2:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	N-2:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CHHN)(H)2	C(NC[6a])(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]O)(CHHN)(H)2	C(NC[6a])(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	113.9675	1.408	2	113.9675	1.982	2	113.9675	1.982	2	113.9675	1.982	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:3:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	P-3:P-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHPP)(H)2	C(PC[6a]2)2(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHPP)(H)2	C(PC[6a]2)2(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.0260	0.000	1	114.0260	0.000	1	114.0260	0.000	1	114.0260	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	3:2:4:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C[6a]-3:N-2:C-4:	C(CC[6a]N)(CCHH)(H)2	C(CC[6a]N)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)(CCHH)(H)2	C(CC[6a]N)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	112.8687	1.002	3	112.8687	1.003	3	112.8687	1.003	3	112.3950	1.566	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	3:2:4:	C-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	C[6a]-3:N-2:C-4:	C(CC[6a]N)(CHHN)(H)2	C(NC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)(CHHN)(H)2	C(NC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	110.9740	0.000	1	110.9740	0.000	1	110.9740	0.000	1	112.3950	1.566	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(CC[5a]2)(CCHH)(H)2	C(CC[5a]2)(CCHH)(H)2	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCHH)(H)2	C(CC[5a]2)(CCHH)(H)2	C(C[5a]C[5a]N[5a])2(CCHH)	110.5965	1.309	10	110.5965	1.713	10	110.5965	1.713	10	110.6481	2.148	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C(CC[6]N)(CCHH)(H)2	C(CC[6]N)(CCHH)(H)2	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]N)(CCHH)(H)2	C(CC[6]N)(CCHH)(H)2	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	111.5520	0.763	4	111.5520	0.582	4	111.5520	0.582	4	110.6481	2.148	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CCHH)(H)2	C(CC[6]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C[6])(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C[6])(CCHH)	107.5490	0.000	1	107.5490	0.000	1	107.5490	0.000	1	110.6481	2.148	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHH)(H)2	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	113.0435	0.033	2	113.0435	0.001	2	113.0435	0.001	2	112.3985	1.962	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]O)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]O)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	113.3223	0.360	3	113.3223	0.130	3	113.3223	0.130	3	112.3985	1.962	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C(CN[5a]O)(CCHH)(H)2	C(CN[5a]O)(CCHH)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CCHH)(H)2	C(CN[5a]O)(CCHH)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	110.0210	0.246	2	110.0210	0.061	2	110.0210	0.061	2	112.3985	1.962	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHN)(H)2	C(NC[6a]H)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHHN)(H)2	C(NC[6a]H)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.3287	1.374	3	112.3287	1.887	3	112.3287	1.887	3	112.3985	1.962	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C(CN[5a]O)(CHHN)(H)2	C(NC[6a]H)(CCHH)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CHHN)(H)2	C(NC[6a]H)(CCHH)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	113.3020	0.000	1	113.3020	0.000	1	113.3020	0.000	1	112.3985	1.962	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:	C(CC[5a]O)(CCHH)(H)2	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]2)(CCHH)(OSn)	C(CC[5a]O)(CCHH)(H)2	C(CC[5a]O)(CCHH)(H)2	C(C[5a]C[5a]2)(CCHH)(OSn)	113.0730	0.000	1	113.0730	0.000	1	113.0730	0.000	1	113.0730	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	4:4:1:	C-3:C-4:F-1:F-1:	C-3:C-4:F-1:F-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCFF)(F)2	C(CC[5]O)(CCFF)(F)2	C(C[5]C[5]2Fe)(CCFF)(O)	C(CC[5]O)(CCFF)(F)2	C(CC[5]O)(CCFF)(F)2	C(C[5]C[5]2Fe)(CCFF)(O)	116.1390	0.000	1	116.1390	0.000	1	116.1390	0.000	1	113.3536	3.502	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	115.9675	0.237	2	115.9675	0.056	2	115.9675	0.056	2	113.3536	3.502	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CC[6]O)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(O)	111.4160	0.609	3	111.4160	0.370	3	111.4160	0.370	3	113.3536	3.502	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CHHN)(H)2	C(NC[6a]H)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]O)(CHHN)(H)2	C(NC[6a]H)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	112.9136	0.376	5	112.9136	0.142	5	112.9136	0.142	5	113.3536	3.502	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CCHH)(H)2	C(CC[6a]C)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(CCH)	C(CC[6]C)(CCHH)(H)2	C(CC[6a]C)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(CCH)	112.7710	0.000	1	112.7710	0.000	1	112.7710	0.000	1	112.7710	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:1:1:	5:3:4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[3x3,4,3x5,14x6]-5:C[4]-3:C-4:	C(CC[3x3,4,3x5,14x6]C[4])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	C(CC[3x3,4,3x5,14x6]C[4])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	113.0205	1.743	2	113.0205	3.038	2	113.0205	3.038	2	113.0205	3.038	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:2:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-3:C-4:C-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CC[6a]O)(CCHH)(CN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CC[6a]O)(CCHH)(CN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	109.7320	0.000	1	109.7320	0.000	1	109.7320	0.000	1	111.4228	0.913	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:2:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHO)(H)2	C(CC[6a]O)(CCHH)(OH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHO)(H)2	C(CC[6a]O)(CCHH)(OH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.7870	0.139	3	111.7870	0.019	3	111.7870	0.019	3	111.4228	0.913	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:2:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-3:C-4:S-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHS)(H)2	C(CC[6a]O)(CCHH)(SC)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHS)(H)2	C(CC[6a]O)(CCHH)(SC)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.0210	0.000	1	112.0210	0.000	1	112.0210	0.000	1	111.4228	0.913	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:3:1:	3:3:4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[5]-3:C[6a]-3:C-4:	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)	113.9330	0.000	1	113.9330	0.000	1	114.0633	0.860	3	114.0633	0.860	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:3:1:	3:3:4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[5]-3:C[6a]-3:C-4:	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	114.1285	1.302	2	114.1285	1.695	2	114.0633	0.860	3	114.0633	0.860	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CC[6a]O)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CC[6a]O)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.0940	0.000	1	112.0940	0.000	1	112.0940	0.000	1	112.0940	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:4:1:	3:3:4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[5]-3:C-4:	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	111.6710	0.000	1	111.6710	0.000	1	111.6710	0.000	1	111.6710	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:4:1:	3:4:1:	C-3:C-4:Cl-1:H-1:	N-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHN)(Cl)(H)	C(NC[6a]H)(CClCH)(CFFS)(H)	C(C[6a]C[6a]2)(CClCH)(O)	C(CC[6a]O)(CCHN)(Cl)(H)	C(NC[6a]H)(CClCH)(CFFS)(H)	C(C[6a]C[6a]2)(CClCH)(O)	111.7000	0.000	1	111.7000	0.000	1	111.7000	0.000	1	111.7000	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	3:4:4:4:	3:3:4:	C-3:C-4:H-1:H-1:	N-3:C-4:C-4:C-4:	C[6]-3:N-3:C-4:	C(CC[6]N)(CCCN)(H)2	C(NC[6a]H)(CCHH)(CH3)2	C(C[6]C[6]2)(NC[6a]H)(CCHH)	C(CC[6]N)(CCCN)(H)2	C(NC[6a]H)(CCHH)(CH3)2	C(C[6]C[6]2)(NC[6a]H)(CCHH)	114.1820	0.000	1	114.1820	0.000	1	114.1820	0.000	1	114.1820	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:2:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:S-2:C-4:	C(CC[5]S)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2)(SC[6a])(CCHH)	C(CC[5]S)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2)(SC[6a])(CCHH)	111.5090	0.000	1	111.5090	0.000	1	111.5090	0.000	1	111.5090	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:F-1:F-1:	C-4:Br-1:F-1:F-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CBrFF)(F)2	C(CCFF)(Br)(F)2	C(C[6a]C[6a]2)(CC[6a]H)(CCFF)	C(CC[6a]C)(CBrFF)(F)2	C(CCFF)(Br)(F)2	C(C[6a]C[6a]2)(CC[6a]H)(CCFF)	114.1315	0.282	2	114.1315	0.080	2	114.1315	0.080	2	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(CF3)(F)2	C(CCFF)(F)3	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	C(CC[5a]C[5])(CF3)(F)2	C(CCFF)(F)3	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	117.1020	0.000	1	117.1020	0.000	1	117.1020	0.000	1	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CF3)(H)2	C(CCHH)(F)3	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	C(CC[6a]C)(CF3)(H)2	C(CCHH)(F)3	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	113.6100	0.000	1	113.6100	0.000	1	113.6100	0.000	1	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C[6a]-3:C-4:	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(CC[5x3,5x5,20x6]C[6a])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(CC[5x3,5x5,20x6]C[6a])(C[6a]C[6a]2)(CCHH)	112.6140	0.233	2	112.6140	0.054	2	112.6140	0.054	2	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C(CC[6a]C[5])(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(CCHH)	112.3560	0.000	1	112.3560	0.000	1	112.3560	0.000	1	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N-3:C-4:	C(CC[5]N)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2)(NC[6a]H)(CCHH)	C(CC[5]N)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2)(NC[6a]H)(CCHH)	111.6877	0.190	3	111.6877	0.036	3	111.6877	0.036	3	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-3:C-4:	C(CC[5a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	C(CC[5a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	113.3820	1.274	2	113.3820	1.624	2	113.3830	0.812	3	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-3:C-4:	C(CC[5a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	113.3850	0.000	1	113.3850	0.000	1	113.3830	0.812	3	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	112.4587	0.569	3	112.4587	0.324	3	112.4587	0.324	3	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(CC[5a]2)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]N[5a])2(CCHH)	112.5498	0.547	4	112.5498	0.300	4	112.5498	0.300	4	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C(CC[5a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]2)(NC[6a]Cu)(CCHH)	C(CC[5a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]2)(NC[6a]Cu)(CCHH)	111.8550	0.000	1	111.8550	0.000	1	110.6505	2.902	2	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N-3:C-4:	C(CC[5a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	C(CC[5a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	109.4460	0.000	1	109.4460	0.000	1	110.6505	2.902	2	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:C[6a]-3:C-4:	C(CC[6a]C[6])(CH3)(H)2	C(CCHH)(H)3	C(C[6]O[6]S[6])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[6])(CH3)(H)2	C(CCHH)(H)3	C(C[6]O[6]S[6])(C[6a]C[6a]2)(CCHH)	113.1140	0.511	2	113.1140	0.261	2	113.1140	0.261	2	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C(CC[6]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]N[6])(NC[6a]Al)(CCHH)	C(CC[6]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]N[6])(NC[6a]Al)(CCHH)	112.3900	0.000	1	112.3900	0.000	1	112.4775	0.884	13	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C(CC[6]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	113.4410	0.614	2	113.4410	0.377	2	112.4775	0.884	13	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C(CC[6]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]N[6])(NC[6a]Fe)(CCHH)	C(CC[6]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]N[6])(NC[6a]Fe)(CCHH)	112.4241	1.021	8	112.4241	1.043	8	112.4775	0.884	13	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C(CC[6]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]N[6])(NC[6a]Ti)(CCHH)	C(CC[6]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]N[6])(NC[6a]Ti)(CCHH)	111.7710	0.223	2	111.7710	0.050	2	112.4775	0.884	13	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)	112.3030	0.000	1	112.3030	0.000	1	112.8833	1.141	66	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	113.1678	0.768	28	113.1678	0.590	28	112.8833	1.141	66	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	113.1968	0.495	9	113.1968	0.245	9	112.8833	1.141	66	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[6a]C[5])(CCHH)	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[6a]C[5])(CCHH)	113.1703	1.534	4	113.1703	2.352	4	112.8833	1.141	66	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[6a]N)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[6a]N)(CCHH)	113.7865	0.844	2	113.7865	0.712	2	112.8833	1.141	66	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[6a]N[6])(CCHH)	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[6a]N[6])(CCHH)	114.5640	0.000	1	114.5640	0.000	1	112.8833	1.141	66	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	112.1407	1.240	20	112.1407	1.538	20	112.8833	1.141	66	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	112.8910	0.000	1	112.8910	0.000	1	112.8833	1.141	66	112.8095	1.283	103	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CH3)(Br)(H)	C(CBrCH)(H)3	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[5a]O)(CH3)(Br)(H)	C(CBrCH)(H)3	C(C[5a]C[5a]N[5a])(CBrCH)(O)	114.6130	0.000	1	114.6130	0.000	1	114.6130	0.000	1	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(Br)(H)	C(CBrCH)(H)3	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)(CH3)(Br)(H)	C(CBrCH)(H)3	C(C[6a]C[6a]2)(CBrCH)(O)	113.3980	0.000	1	113.3980	0.000	1	113.3980	0.000	1	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(Br)(H)	C(CBrCH)(H)3	C(N[5]C[5]2)(CBrCH)(O)	C(CN[5]O)(CH3)(Br)(H)	C(CBrCH)(H)3	C(N[5]C[5]2)(CBrCH)(O)	113.8680	0.000	1	113.8680	0.000	1	113.8680	0.000	1	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CH3)(Br)(H)	C(CBrCH)(H)3	C(N[6]C[6,6]C[6])(CBrCH)(O)	C(CN[6]O)(CH3)(Br)(H)	C(CBrCH)(H)3	C(N[6]C[6,6]C[6])(CBrCH)(O)	109.7550	0.000	1	109.7550	0.000	1	109.7550	0.000	1	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:F-1:H-1:	C-4:F-1:F-1:F-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CF3)(F)(H)	C(CCFH)(F)3	C(N[5]C[5,6a]C[5])(CCFH)(O)	C(CN[5]O)(CF3)(F)(H)	C(CCFH)(F)3	C(N[5]C[5,6a]C[5])(CCFH)(O)	111.1045	0.214	2	111.1045	0.046	2	111.1045	0.046	2	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CF3)(H)2	C(CCHH)(F)3	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CF3)(H)2	C(CCHH)(F)3	C(C[6a]C[6a]2)(CCHH)(O)	113.7440	0.402	3	113.7440	0.161	3	113.7440	0.161	3	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CF3)(H)2	C(CCHH)(F)3	C(N[5]C[5,6a]C[5])(CCHH)(O)	C(CN[5]O)(CF3)(H)2	C(CCHH)(F)3	C(N[5]C[5,6a]C[5])(CCHH)(O)	113.1880	0.000	1	113.1880	0.000	1	113.1880	0.000	1	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:F-1:F-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CFFH)(H)2	C(CCHH)(F)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CFFH)(H)2	C(CCHH)(F)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.2280	0.000	1	113.2280	0.000	1	113.2280	0.000	1	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5,6]C[5])(CCHH)(H)	112.5980	0.000	1	112.5980	0.000	1	112.9300	1.478	5	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5,6a]2)(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5,6a]2)(CCHH)(H)	111.5290	0.000	1	111.5290	0.000	1	112.9300	1.478	5	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5,6a]C[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5,6a]C[5])(CCHH)(H)	114.0520	0.000	1	114.0520	0.000	1	112.9300	1.478	5	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]N[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]N[5])(CCHH)(H)	112.1420	0.000	1	112.1420	0.000	1	112.9300	1.478	5	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]O[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]O[5])(CCHH)(H)	114.3290	0.000	1	114.3290	0.000	1	112.9300	1.478	5	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C(CC[5]O)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2)(CCHH)(O)	113.0850	0.000	1	113.0850	0.000	1	113.0850	0.000	1	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	113.2752	1.146	4	113.2752	1.314	4	113.2752	1.314	4	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]O[6])(CCHH)(H)	C(CC[6]H)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]O[6])(CCHH)(H)	112.4400	0.000	1	112.4400	0.000	1	112.4400	0.000	1	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:H-1:	C(CC[6a]H)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]H)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(H)	113.6190	0.328	3	113.6190	0.107	3	113.6190	0.107	3	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	114.8070	0.000	1	114.8070	0.000	1	114.1659	0.944	16	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(O)	114.1232	0.990	15	114.1232	0.980	15	114.1659	0.944	16	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(H)2	C(CCHH)(H)3	C(N[5]C[5,5,6]C[5])(CCHH)(O)	C(CN[5]O)(CH3)(H)2	C(CCHH)(H)3	C(N[5]C[5,5,6]C[5])(CCHH)(O)	110.9930	0.000	1	110.9930	0.000	1	112.2278	1.060	6	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(H)2	C(CCHH)(H)3	C(N[5]C[5,6a]C[5])(CCHH)(O)	C(CN[5]O)(CH3)(H)2	C(CCHH)(H)3	C(N[5]C[5,6a]C[5])(CCHH)(O)	112.1840	0.000	1	112.1840	0.000	1	112.2278	1.060	6	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(H)2	C(CCHH)(H)3	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CH3)(H)2	C(CCHH)(H)3	C(N[5]C[5]2)(CCHH)(O)	111.6960	0.000	1	111.6960	0.000	1	112.2278	1.060	6	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(H)2	C(CCHH)(H)3	C(N[5]C[5]N[5])(CCHH)(O)	C(CN[5]O)(CH3)(H)2	C(CCHH)(H)3	C(N[5]C[5]N[5])(CCHH)(O)	112.6750	1.500	2	112.6750	2.251	2	112.2278	1.060	6	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(H)2	C(CCHH)(H)3	C(N[5]Se[5]C[5])(CCHH)(O)	C(CN[5]O)(CH3)(H)2	C(CCHH)(H)3	C(N[5]Se[5]C[5])(CCHH)(O)	113.1440	0.000	1	113.1440	0.000	1	112.2278	1.060	6	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:C-4:H-1:	C(CN[5a]H)(CH3)(H)2	C(CCHH)(H)3	C(N[5a]C[5a]2)(CCHH)(H)	C(CN[5a]H)(CH3)(H)2	C(CCHH)(H)3	C(N[5a]C[5a]2)(CCHH)(H)	100.5320	0.000	1	100.5320	0.000	1	100.5320	0.000	1	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C(CN[5a]O)(CH3)(H)2	C(CCHH)(H)3	C(N[5a]C[5a,6a]2)(CCHH)(O)	C(CN[5a]O)(CH3)(H)2	C(CCHH)(H)3	C(N[5a]C[5a,6a]2)(CCHH)(O)	112.1950	0.000	1	112.1950	0.000	1	112.1950	0.000	1	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6,6]-3:C-4:O-1:	C(CN[6,6]O)(CH3)(H)2	C(CCHH)(H)3	C(N[6,6]C[4,6,6]2)(CCHH)(O)	C(CN[6,6]O)(CH3)(H)2	C(CCHH)(H)3	C(N[6,6]C[4,6,6]2)(CCHH)(O)	112.2260	0.684	2	112.2260	0.469	2	112.2260	0.469	2	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CH3)(H)2	C(CCHH)(H)3	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CH3)(H)2	C(CCHH)(H)3	C(N[6]C[6]2)(CCHH)(O)	113.2250	0.292	3	113.2250	0.085	3	112.5373	0.899	6	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CH3)(H)2	C(CCHH)(H)3	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CH3)(H)2	C(CCHH)(H)3	C(N[6]C[6]N[6])(CCHH)(O)	111.8497	0.863	3	111.8497	0.745	3	112.5373	0.899	6	112.9482	4.346	57	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:2:	C-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:O-2:	C(CC[5a]O)(CF3)(F)2	C(CCFF)(F)3	C(C[5a]C[5a]2)(CCFF)(OMo)	C(CC[5a]O)(CF3)(F)2	C(CCFF)(F)3	C(C[5a]C[5a]2)(CCFF)(OMo)	112.4750	0.000	1	112.4750	0.000	1	112.4750	0.000	1	112.4455	1.668	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:2:	C-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-2:	C(CC[6a]C)(CF3)(F)2	C(CCFF)(F)3	C(C[6a]C[6a]2)(CCFF)(CC)	C(CC[6a]C)(CF3)(F)2	C(CCFF)(F)3	C(C[6a]C[6a]2)(CCFF)(CC)	114.6130	0.000	1	114.6130	0.000	1	114.6130	0.000	1	112.4455	1.668	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:Ge-2:	C(CGeC)(CH3)(H)2	C(CCHH)(H)3	C(CC[6a]C)(CCHH)(GeBr)	C(CGeC)(CH3)(H)2	C(CCHH)(H)3	C(CC[6a]C)(CCHH)(GeBr)	113.3570	0.000	1	113.3570	0.000	1	113.3570	0.000	1	112.4455	1.668	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:N-2:	C(CC[5a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C(CC[5a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[5a]C[5a]S[5a])(CCHH)(NN)	111.0880	0.000	1	111.0880	0.000	1	111.0880	0.000	1	112.4455	1.668	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NC)	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NC)	113.6847	1.863	4	113.6847	3.471	4	112.2440	1.432	17	112.4455	1.668	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NN)	111.6954	0.425	7	111.6954	0.181	7	112.2440	1.432	17	112.4455	1.668	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NO)	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NO)	112.0545	0.132	4	112.0545	0.018	4	112.2440	1.432	17	112.4455	1.668	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NS)	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NS)	111.4090	0.000	1	111.4090	0.000	1	112.2440	1.432	17	112.4455	1.668	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]N[6a])(CCHH)(NN)	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]N[6a])(CCHH)(NN)	111.9140	0.000	1	111.9140	0.000	1	112.2440	1.432	17	112.4455	1.668	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C(CC[6a]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(OH)	C(CC[6a]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(OH)	114.1320	0.000	1	114.1320	0.000	1	113.0033	3.232	3	112.4455	1.668	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C(CC[6a]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(OPd)	C(CC[6a]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(OPd)	112.4390	2.134	2	112.4390	4.554	2	113.0033	3.232	3	112.4455	1.668	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:N-3:	C(CC[5]N)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2)(CCHH)(NHN)	C(CC[5]N)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2)(CCHH)(NHN)	111.9090	0.000	1	111.9090	0.000	1	111.9090	0.000	1	111.9904	1.734	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(CCC)	112.3763	0.720	3	112.3763	0.519	3	112.9137	1.501	4	111.9904	1.734	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(CGeC)	C(CC[6a]C)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(CGeC)	114.5260	0.000	1	114.5260	0.000	1	112.9137	1.501	4	111.9904	1.734	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NCoC)	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NCoC)	112.9340	0.416	2	112.9340	0.173	2	112.3107	1.672	15	111.9904	1.734	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NFeO)	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NFeO)	111.9500	1.102	3	111.9500	1.214	3	112.3107	1.672	15	111.9904	1.734	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NHH)	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NHH)	115.6940	0.000	1	115.6940	0.000	1	112.3107	1.672	15	111.9904	1.734	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NPdN)	C(CC[6a]N)(CH3)(H)2	C(CCHH)(H)3	C(C[6a]C[6a]2)(CCHH)(NPdN)	111.9166	0.922	9	111.9166	0.850	9	112.3107	1.672	15	111.9904	1.734	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:C-4:N-3:	C(CN[5a]N)(CH3)(H)2	C(CCHH)(H)3	C(N[5a]C[5a]N[5a])(CCHH)(NPtH)	C(CN[5a]N)(CH3)(H)2	C(CCHH)(H)3	C(N[5a]C[5a]N[5a])(CCHH)(NPtH)	110.9382	0.852	8	110.9382	0.726	8	110.9382	0.726	8	111.9904	1.734	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	3:4:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[5]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2)(CCHH)(CH3)	114.2760	0.000	1	114.2760	0.000	1	114.2760	0.000	1	114.2760	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:3:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:Cl-1:	C(CClC)(CH3)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)(Cl)	C(CClC)(CH3)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)(Cl)	114.2830	0.270	2	114.2830	0.073	2	114.2830	0.073	2	114.2830	0.073	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:3:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-3:C-4:	C(CC[5]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	C(CC[5]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	112.1110	1.116	4	112.1110	1.245	4	112.1110	1.245	4	112.1110	1.245	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-4:C-4:O-1:	C(CC[5,6]O)(CH3)(H)2	C(CCHH)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(O)	C(CC[5,6]O)(CH3)(H)2	C(CCHH)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(O)	114.8490	0.000	1	114.8490	0.000	1	114.8490	0.000	1	113.7942	2.228	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5,6a]C[5]O)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5,6a]C[5]O)(CCHH)(O)	116.2780	0.000	1	116.2780	0.000	1	113.6973	6.087	3	113.7942	2.228	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2H)(CCHH)(O)	111.3620	0.000	1	111.3620	0.000	1	113.6973	6.087	3	113.7942	2.228	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]P[5]Fe)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]P[5]Fe)(CCHH)(O)	113.4520	0.000	1	113.4520	0.000	1	113.6973	6.087	3	113.7942	2.228	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:H-1:	C(CC[6]H)(CH3)(H)2	C(CCHH)(H)3	C(C[6]O[6]2H)(CCHH)(H)	C(CC[6]H)(CH3)(H)2	C(CCHH)(H)3	C(C[6]O[6]2H)(CCHH)(H)	113.4740	0.000	1	113.4740	0.000	1	113.4740	0.000	1	113.7942	2.228	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6,6a]C[6]H)(CCHH)(O)	C(CC[6]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6,6a]C[6]H)(CCHH)(O)	115.0005	0.367	2	115.0005	0.135	2	114.7018	0.606	4	113.7942	2.228	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]2C)(CCHH)(O)	113.5890	0.000	1	113.5890	0.000	1	114.7018	0.606	4	113.7942	2.228	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6]O)(CH3)(H)2	C(CCHH)(H)3	C(C[6]C[6]2H)(CCHH)(O)	115.2170	0.000	1	115.2170	0.000	1	114.7018	0.606	4	113.7942	2.228	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:I-1:	C[3]-4:C-4:O-1:	C(CC[3]O)(CHHI)(H)2	C(CCHH)(H)2(I)	C(C[3]C[3]2C[5])(CCHH)(O)	C(CC[3]O)(CHHI)(H)2	C(CCHH)(H)2(I)	C(C[3]C[3]2C[5])(CCHH)(O)	112.9760	0.000	1	112.9760	0.000	1	112.9760	0.000	1	113.7942	2.228	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:4:1:	C-3:C-4:H-1:I-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CH3)(H)(I)	C(CCHI)(H)3	C(C[6]C[5a,6]N[6]C)(CCHI)(O)	C(CC[6]O)(CH3)(H)(I)	C(CCHI)(H)3	C(C[6]C[5a,6]N[6]C)(CCHI)(O)	112.1660	0.092	2	112.1660	0.008	2	112.1660	0.008	2	113.7942	2.228	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CRuC)	C(CC[5]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CRuC)	112.2030	0.000	1	112.2030	0.000	1	112.2030	0.000	1	111.9645	0.114	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	Si-4:C-4:C-3:	C(CSiC)(CH3)(H)2	C(CCHH)(H)3	C(SiC[6a]NN)(CCHH)(CCP)	C(CSiC)(CH3)(H)2	C(CCHH)(H)3	C(SiC[6a]NN)(CCHH)(CCP)	111.7260	0.000	1	111.7260	0.000	1	111.7260	0.000	1	111.9645	0.114	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:4:4:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:C-4:	C(CC[5]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2H)(CCHH)2	C(CC[5]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5]C[5]2H)(CCHH)2	111.6025	1.266	2	111.6025	1.604	2	111.6025	1.604	2	111.6025	1.604	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	6:4:3:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:C-4:C-3:	C(CB[5x3,5x5,20x6]C)(CH3)(H)2	C(CCHH)(H)3	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CCHH)(CRuC)	C(CB[5x3,5x5,20x6]C)(CH3)(H)2	C(CCHH)(H)3	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CCHH)(CRuC)	114.0120	0.000	1	114.0120	0.000	1	114.0120	0.000	1	113.3345	0.918	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:1:1:1:	6:4:3:	C-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5x3,5x5,20x6]-6:C-4:C-3:	C(CC[5x3,5x5,20x6]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCHH)(CZrC)	C(CC[5x3,5x5,20x6]C)(CH3)(H)2	C(CCHH)(H)3	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCHH)(CZrC)	112.6570	0.000	1	112.6570	0.000	1	112.6570	0.000	1	113.3345	0.918	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CN)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CN)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	112.4850	0.000	1	112.4850	0.000	1	112.4850	0.000	1	112.1340	0.246	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CHHO)(H)2	C(CCHH)(OH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CHHO)(H)2	C(CCHH)(OH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	111.7830	0.000	1	111.7830	0.000	1	111.7830	0.000	1	112.1340	0.246	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[3]-3:C-4:Cl-1:	C(CC[3]Cl)(CCHH)(H)2	C(CCHH)(CC)(H)2	C(C[3]C[3]2)(CCHH)(Cl)	C(CC[3]Cl)(CCHH)(H)2	C(CCHH)(CC)(H)2	C(C[3]C[3]2)(CCHH)(Cl)	116.0330	0.707	2	116.0330	0.500	2	116.0330	0.500	2	113.8004	3.823	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	111.4030	0.000	1	111.4030	0.000	1	111.4030	0.000	1	113.8004	3.823	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHN)(H)2	C(CCHH)(NMo)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHHN)(H)2	C(CCHH)(NMo)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	114.4520	0.000	1	114.4520	0.000	1	112.8555	5.098	2	113.8004	3.823	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHN)(H)2	C(CCHH)(NN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHHN)(H)2	C(CCHH)(NN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	111.2590	0.000	1	111.2590	0.000	1	112.8555	5.098	2	113.8004	3.823	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CHHN)(H)2	C(CCHH)(NC)(H)2	C(N[5]C[5,5,6]S[5])(CCHH)(O)	C(CN[5]O)(CHHN)(H)2	C(CCHH)(NC)(H)2	C(N[5]C[5,5,6]S[5])(CCHH)(O)	112.8760	0.000	1	112.8760	0.000	1	112.8760	0.000	1	113.8004	3.823	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[4]-3:C-4:H-1:	C(CC[4]H)(CHHO)(H)2	C(CCHH)(OC)(H)2	C(C[4]C[4]N[4])(CCHH)(H)	C(CC[4]H)(CHHO)(H)2	C(CCHH)(OC)(H)2	C(C[4]C[4]N[4])(CCHH)(H)	113.0490	0.000	1	113.0490	0.000	1	113.0490	0.000	1	113.8004	3.823	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CHHO)(H)2	C(CCHH)(OH)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CHHO)(H)2	C(CCHH)(OH)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	115.2980	0.000	1	115.2980	0.000	1	115.2980	0.000	1	113.8004	3.823	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	3:4:3:	C-3:C-4:F-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHO)(F)(H)	C(CCFH)(OH)(H)2	C(C[6a]C[6a]2)(CCFH)(CHH)	C(CC[6a]C)(CHHO)(F)(H)	C(CCFH)(OH)(H)2	C(C[6a]C[6a]2)(CCFH)(CHH)	113.4490	0.000	1	113.4490	0.000	1	113.4490	0.000	1	112.4174	1.324	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6]-3:C-4:C-3:	C(CC[6]C)(CHHO)(H)2	C(CCHH)(OC)(H)2	C(C[6]C[6]2)(CCHH)(CCH)	C(CC[6]C)(CHHO)(H)2	C(CCHH)(OC)(H)2	C(C[6]C[6]2)(CCHH)(CCH)	111.6170	0.000	1	111.6170	0.000	1	111.6170	0.000	1	112.4174	1.324	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHO)(H)2	C(CCHH)(OC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CHHO)(H)2	C(CCHH)(OC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	112.3403	1.337	3	112.3403	1.787	3	112.3403	1.787	3	112.4174	1.324	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	3:4:4:	C-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[3]-3:C-4:C-4:	C(CC[3]C)(CHHO)(H)2	C(CCHH)(OS)(H)2	C(C[3]C[3]N[3])(CCHH)(CC3)	C(CC[3]C)(CHHO)(H)2	C(CCHH)(OS)(H)2	C(C[3]C[3]N[3])(CCHH)(CC3)	114.5788	0.439	6	114.5788	0.193	6	114.5788	0.193	6	114.5788	0.193	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CHHO)(H)2	C(CCHH)(OH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C(CC[6]O)(CHHO)(H)2	C(CCHH)(OH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	114.5060	0.191	5	114.5060	0.037	5	114.5060	0.037	5	114.5060	0.037	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CHHO)(H)2	C(CCHH)(OH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CCH)	C(CC[5]C)(CHHO)(H)2	C(CCHH)(OH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CCH)	110.5745	0.296	2	110.5745	0.088	2	110.5745	0.088	2	110.5745	0.088	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:2:2:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-2:C-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CN)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CN)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.4870	0.000	1	111.4870	0.000	1	111.4870	0.000	1	111.4870	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	111.9710	0.000	1	111.9710	0.000	1	113.1745	2.897	2	113.1307	1.454	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]2)(CC[5]H)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]2)(CC[5]H)(CCHH)	114.3780	0.000	1	114.3780	0.000	1	113.1745	2.897	2	113.1307	1.454	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C-3:C-4:	C(CC[5a]C)(CHHN)(H)2	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	C(CC[5a]C)(CHHN)(H)2	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	113.0430	0.000	1	113.0430	0.000	1	113.0430	0.000	1	113.1307	1.454	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CCHH)(H)2	C(CCHH)(CCC)(H)2	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C(CCHH)(CCC)(H)2	C(C[5]C[5,6]C[5])(CCHH)(H)	112.4870	0.000	1	112.4870	0.000	1	112.4870	0.000	1	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	113.3440	0.441	2	113.3440	0.195	2	113.2390	0.130	3	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	113.0290	0.000	1	113.0290	0.000	1	113.2390	0.130	3	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[6]C[6]2)(CCHH)(H)	109.2855	0.016	2	109.2855	0.000	2	109.2855	0.000	2	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CCHH)(COO)(H)2	C(C[6]C[6,6a]C[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CCHH)(COO)(H)2	C(C[6]C[6,6a]C[6])(CCHH)(O)	113.6910	0.000	1	113.6910	0.000	1	113.6910	0.000	1	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	113.0627	1.021	3	113.0627	1.043	3	112.7851	1.820	17	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	115.1550	0.000	1	115.1550	0.000	1	112.7851	1.820	17	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	114.2035	0.029	2	114.2035	0.001	2	112.7851	1.820	17	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	111.7327	1.489	4	111.7327	2.217	4	112.7851	1.820	17	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.5236	0.967	7	112.5236	0.935	7	112.7851	1.820	17	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(N[6]C[6]2)(CCHH)(O)	113.1580	0.000	1	113.1580	0.000	1	112.3200	11.850	3	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(N[6]C[6]2)(CCHH)(O)	111.9010	4.759	2	111.9010	22.646	2	112.3200	11.850	3	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[4]-3:C-4:H-1:	C(CC[4]H)(CHHN)(H)2	C(CCHH)(NCS)(H)2	C(C[4]C[4]2)(CCHH)(H)	C(CC[4]H)(CHHN)(H)2	C(CCHH)(NCS)(H)2	C(C[4]C[4]2)(CCHH)(H)	114.6950	1.099	2	114.6950	1.207	2	114.6950	1.207	2	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CHHN)(H)2	C(CCHH)(NCC)(H)2	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CHHN)(H)2	C(CCHH)(NCC)(H)2	C(C[5]C[5,6]C[5])(CCHH)(H)	112.3650	1.188	2	112.3650	1.411	2	112.9637	1.781	3	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CHHN)(H)2	C(CCHH)(NCH)(H)2	C(C[5]C[5,5]C[5])(CCHH)(H)	C(CC[5]H)(CHHN)(H)2	C(CCHH)(NCH)(H)2	C(C[5]C[5,5]C[5])(CCHH)(H)	114.1610	0.000	1	114.1610	0.000	1	112.9637	1.781	3	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CHHN)(H)2	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	116.0757	1.157	3	116.0757	1.339	3	114.5230	10.535	4	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CHHN)(H)2	C(CCHH)(NCH)(H)2	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	C(CCHH)(NCH)(H)2	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	109.8650	0.000	1	109.8650	0.000	1	114.5230	10.535	4	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHN)(H)2	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHHN)(H)2	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	115.8845	0.197	2	115.8845	0.039	2	115.8845	0.039	2	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CHHN)(H)2	C(CCHH)(NCC)(H)2	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CHHN)(H)2	C(CCHH)(NCC)(H)2	C(N[6]C[6]2)(CCHH)(O)	109.2255	0.250	2	109.2255	0.062	2	109.5277	0.305	3	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CHHN)(H)2	C(CCHH)(NCH)(H)2	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CHHN)(H)2	C(CCHH)(NCH)(H)2	C(N[6]C[6]2)(CCHH)(O)	110.1320	0.000	1	110.1320	0.000	1	109.5277	0.305	3	112.8170	4.681	41	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-2:	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(OH)	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(OH)	115.0950	0.000	1	115.0950	0.000	1	115.0950	0.000	1	112.5715	12.736	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	C(CC[6a]N)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	110.0480	0.000	1	110.0480	0.000	1	110.0480	0.000	1	112.5715	12.736	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	113.0740	0.000	1	113.0740	0.000	1	113.9920	0.644	3	114.0215	0.433	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	114.5610	0.000	1	114.5610	0.000	1	113.9920	0.644	3	114.0215	0.433	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	114.3410	0.000	1	114.3410	0.000	1	113.9920	0.644	3	114.0215	0.433	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHN)(H)2	C(CCHH)(NCS)(H)2	C(C[6a]C[6a]2)(CCHH)(CCO)	C(CC[6a]C)(CHHN)(H)2	C(CCHH)(NCS)(H)2	C(C[6a]C[6a]2)(CCHH)(CCO)	114.1100	0.000	1	114.1100	0.000	1	114.1100	0.000	1	114.0215	0.433	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	3:4:4:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	112.6710	0.000	1	112.6710	0.000	1	112.6710	0.000	1	112.6710	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:3:4:	C-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	Si-4:C[5]-3:C-4:	C(CC[5]Si)(CHHN)(H)2	C(CCHH)(NCS)(H)2	C(SiC[6a]CC)(C[5]C[5]2)(CCHH)	C(CC[5]Si)(CHHN)(H)2	C(CCHH)(NCS)(H)2	C(SiC[6a]CC)(C[5]C[5]2)(CCHH)	115.5940	0.000	1	115.5940	0.000	1	115.5940	0.000	1	115.5940	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	115.5380	0.000	1	115.5380	0.000	1	113.6643	1.661	7	113.3346	4.136	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[5]C[5]2Mn)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[5]C[5]2Mn)(CCHH)(O)	112.8820	0.000	1	112.8820	0.000	1	113.6643	1.661	7	113.3346	4.136	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)(COO)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)(COO)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	114.0587	0.573	3	114.0587	0.328	3	113.6643	1.661	7	113.3346	4.136	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)(COO)(H)2	C(C[5]C[5]2Mn)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)(COO)(H)2	C(C[5]C[5]2Mn)(CCHH)(O)	113.5600	0.000	1	113.5600	0.000	1	113.6643	1.661	7	113.3346	4.136	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)(COO)(H)2	C(C[5]C[5]2Mo)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)(COO)(H)2	C(C[5]C[5]2Mo)(CCHH)(O)	111.4940	0.000	1	111.4940	0.000	1	113.6643	1.661	7	113.3346	4.136	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(O)	117.4030	0.000	1	117.4030	0.000	1	113.3850	12.291	3	113.3346	4.136	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(C[6]C[6]2C)(CCHH)(O)	111.3760	0.604	2	111.3760	0.365	2	113.3850	12.291	3	113.3346	4.136	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CHHN)(H)2	C(CCHH)(NCO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(O)	C(CC[5]O)(CHHN)(H)2	C(CCHH)(NCO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(O)	110.8760	0.000	1	110.8760	0.000	1	110.8760	0.000	1	113.3346	4.136	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5,5,6]-4:C-4:C-3:	C(CC[5,5,6]C)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CHH)	C(CC[5,5,6]C)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CHH)	113.4730	0.000	1	113.4730	0.000	1	113.4730	0.000	1	114.2850	4.207	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CHH)	114.2625	4.301	2	114.2625	18.501	2	113.7770	9.958	3	114.2850	4.207	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CCC)	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CCO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CCC)	112.8060	0.000	1	112.8060	0.000	1	113.7770	9.958	3	114.2850	4.207	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CCH)	C(CC[6]C)(CCHH)(H)2	C(CCHH)(CCH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CCH)	115.5010	0.000	1	115.5010	0.000	1	115.5010	0.000	1	114.2850	4.207	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CHHN)(H)2	C(CCHH)(NCS)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]C)(CHHN)(H)2	C(CCHH)(NCS)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	114.8450	1.336	2	114.8450	1.786	2	114.8450	1.786	2	114.2850	4.207	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:1:1:	4:4:4:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CNO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)	115.9970	0.000	1	115.9970	0.000	1	115.9970	0.000	1	115.9970	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:2:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[5]-3:C-4:O-1:	C(CC[5]O)(CCHO)(H)2	C(CCHH)(CCC)(OC)(H)	C(C[5]C[5,6]C[5])(CCHH)(O)	C(CC[5]O)(CCHO)(H)2	C(CCHH)(CCC)(OC)(H)	C(C[5]C[5,6]C[5])(CCHH)(O)	112.9140	0.000	1	112.9140	0.000	1	112.9140	0.000	1	112.4823	0.410	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:2:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHO)(H)2	C(CCHH)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHO)(H)2	C(CCHH)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.2665	0.735	2	112.2665	0.540	2	112.2665	0.540	2	112.4823	0.410	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:2:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHO)(H)2	C(CCHH)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]C)(CCHO)(H)2	C(CCHH)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHH)(CHH)	110.1630	0.000	1	110.1630	0.000	1	110.1630	0.000	1	110.1630	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CCC)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CCC)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.3630	0.000	1	112.3630	0.000	1	112.3630	0.000	1	112.8083	3.291	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5,6]-3:C-4:H-1:	C(CC[5,6]H)(CCHN)(H)2	C(CCHH)(CNO)(NCH)(H)	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)	C(CC[5,6]H)(CCHN)(H)2	C(CCHH)(CNO)(NCH)(H)	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)	115.3360	0.000	1	115.3360	0.000	1	115.3360	0.000	1	112.8083	3.291	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(COO)(NHS)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(COO)(NHS)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.5140	0.000	1	112.5140	0.000	1	112.5140	0.000	1	112.8083	3.291	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHN)(H)2	C(CCHH)(COO)(NCH)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHN)(H)2	C(CCHH)(COO)(NCH)(H)	C(N[5]C[5]2)(CCHH)(O)	111.0200	0.000	1	111.0200	0.000	1	111.0200	0.000	1	112.8083	3.291	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:3:2:	3:4:1:	C-3:C-4:Cl-1:Cl-1:	C-4:C-3:C-3:O-2:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCCO)(Cl)2	C(CCl2C)(COO)2(OH)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C(CC[5a]O)(CCCO)(Cl)2	C(CCl2C)(COO)2(OH)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	112.4040	0.000	1	112.4040	0.000	1	112.4040	0.000	1	112.8180	0.343	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:3:2:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCO)(H)2	C(CCHH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCO)(H)2	C(CCHH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCHH)(O)	113.2320	0.000	1	113.2320	0.000	1	113.2320	0.000	1	112.8180	0.343	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:4:1:	3:4:3:	C-3:C-4:H-1:H-1:	S-4:C-3:C-4:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHS)(H)2	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(CClH)	C(CC[6a]C)(CCHS)(H)2	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(CClH)	112.5590	0.000	1	112.5590	0.000	1	112.5590	0.000	1	112.5590	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:3:4:4:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:O-3:C-4:C-4:	C[6a]-3:C-4:N-3:	C(CC[6a]N)(CCCO)(H)2	C(CCHH)(OZn2)(CF3)2	C(C[6a]C[6a]2)(CCHH)(NZnC)	C(CC[6a]N)(CCCO)(H)2	C(CCHH)(OZn2)(CF3)2	C(C[6a]C[6a]2)(CCHH)(NZnC)	114.2670	0.000	1	114.2670	0.000	1	114.2670	0.000	1	114.2670	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:2:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:P-2:C-4:	C(CC[6]P)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]N[6]2)(PC[6a])(CCHH)	C(CC[6]P)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]N[6]2)(PC[6a])(CCHH)	116.0007	1.302	3	116.0007	1.695	3	116.0007	1.695	3	116.0007	1.695	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(CCFF)(F)2	C(CCFF)(CF3)(F)2	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	C(CC[5a]C[5])(CCFF)(F)2	C(CCFF)(CF3)(F)2	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	114.2275	0.373	2	114.2275	0.139	2	114.2275	0.139	2	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C(CC[6a]C[5])(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CCHH)	113.0150	0.000	1	113.0150	0.000	1	114.3230	3.422	2	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C(CC[6a]C[5])(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	115.6310	0.000	1	115.6310	0.000	1	114.3230	3.422	2	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-3:C-4:	C(CC[5a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	115.0900	0.000	1	115.0900	0.000	1	115.0900	0.000	1	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	112.8110	0.000	1	112.8110	0.000	1	113.4353	2.682	6	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]2)(C[5]C[5]2)(CCHH)	C(CC[5a]C[5])(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]2)(C[5]C[5]2)(CCHH)	112.7820	3.254	2	112.7820	10.589	2	113.4353	2.682	6	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	114.0790	0.409	3	114.0790	0.167	3	113.4353	2.682	6	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(CC[5a]2)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5a]C[5a]N[5a])2(CCHH)	114.2390	0.674	3	114.2390	0.454	3	113.5008	1.008	6	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(CC[5a]2)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]N[5a])2(CCHH)	112.7627	0.656	3	112.7627	0.430	3	113.5008	1.008	6	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N-3:C-4:	C(CC[5a]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	C(CC[5a]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	112.4230	0.000	1	112.4230	0.000	1	112.4230	0.000	1	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-3:C-4:	C(CC[6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]N[6])(CC[6a]Ir)(CCHH)	C(CC[6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]N[6])(CC[6a]Ir)(CCHH)	116.0835	0.577	4	116.0835	0.332	4	116.0835	0.332	4	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C[6a]-3:C-4:	C(CC[6a]C[6])(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[6])(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(CCHH)	114.0175	1.013	2	114.0175	1.027	2	114.0175	1.027	2	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C(CC[6]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	114.0003	3.243	11	114.0003	10.520	11	113.8323	6.854	28	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C(CC[6]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]N[6])(NC[6a]Cr)(CCHH)	C(CC[6]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]N[6])(NC[6a]Cr)(CCHH)	114.3164	3.789	5	114.3164	14.356	5	113.8323	6.854	28	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C(CC[6]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]N[6])(NC[6a]Fe)(CCHH)	C(CC[6]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]N[6])(NC[6a]Fe)(CCHH)	113.5411	1.415	8	113.5411	2.003	8	113.8323	6.854	28	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:N-3:C-4:	C(CC[6]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]N[6])(NC[6a]Ni)(CCHH)	C(CC[6]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]N[6])(NC[6a]Ni)(CCHH)	113.3477	1.329	4	113.3477	1.767	4	113.8323	6.854	28	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:P-3:C-4:	C(CC[6]P)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]N[6]2)(PC[6a]Pd)(CCHH)	C(CC[6]P)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]N[6]2)(PC[6a]Pd)(CCHH)	114.2670	0.000	1	114.2670	0.000	1	114.2670	0.000	1	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	113.5710	0.000	1	113.5710	0.000	1	112.6816	1.956	9	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	112.8153	0.851	3	112.8153	0.725	3	112.6816	1.956	9	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CC[6a]Br)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CC[6a]Br)(CCHH)	112.3355	0.606	2	112.3355	0.367	2	112.6816	1.956	9	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	114.4550	0.000	1	114.4550	0.000	1	112.6816	1.956	9	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	113.3380	0.000	1	113.3380	0.000	1	112.6816	1.956	9	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	109.6530	0.000	1	109.6530	0.000	1	112.6816	1.956	9	113.7791	4.311	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CBrCH)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CBrCH)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	111.6520	0.000	1	111.6520	0.000	1	111.6520	0.000	1	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(Br)(H)	C(CBrCH)(CH3)(H)2	C(N[5]C[5,5,6]S[5])(CBrCH)(O)	C(CN[5]O)(CCHH)(Br)(H)	C(CBrCH)(CH3)(H)2	C(N[5]C[5,5,6]S[5])(CBrCH)(O)	114.7990	0.000	1	114.7990	0.000	1	114.7990	0.000	1	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHH)(Br)(H)	C(CBrCH)(CH3)(H)2	C(N[6]C[6,6]C[6])(CBrCH)(O)	C(CN[6]O)(CCHH)(Br)(H)	C(CBrCH)(CH3)(H)2	C(N[6]C[6,6]C[6])(CBrCH)(O)	115.7130	0.000	1	115.7130	0.000	1	115.7130	0.000	1	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:Cl-1:Cl-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(Cl)2	C(CC[6a]CO)(CCl2C)(H)2	C(C[6a]C[6a]2)(CCl2C)(O)	C(CC[6a]O)(CCHH)(Cl)2	C(CC[6a]CO)(CCl2C)(H)2	C(C[6a]C[6a]2)(CCl2C)(O)	109.9250	0.000	1	109.9250	0.000	1	109.9250	0.000	1	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CClCH)(Cl)(H)	C(CClCH)2(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(O)	C(CC[6a]O)(CClCH)(Cl)(H)	C(CClCH)2(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(O)	112.0230	0.000	1	112.0230	0.000	1	112.0230	0.000	1	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[5]-3:C-4:O-1:	C(CC[5]O)(CCFF)(F)2	C(CCFF)(CF3)(F)2	C(C[5]C[5,6]N[5])(CCFF)(O)	C(CC[5]O)(CCFF)(F)2	C(CCFF)(CF3)(F)2	C(C[5]C[5,6]N[5])(CCFF)(O)	112.2270	0.000	1	112.2270	0.000	1	112.2270	0.000	1	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:F-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCFH)(H)2	C(CCHH)(CH3)(F)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCFH)(H)2	C(CCHH)(CH3)(F)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.4530	0.000	1	114.4530	0.000	1	114.4530	0.000	1	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[4]-3:C-4:Cl-1:	C(CC[4]Cl)(CCHH)(H)2	C(CCHH)2(H)2	C(C[4]C[4]2)(CCHH)(Cl)	C(CC[4]Cl)(CCHH)(H)2	C(CCHH)2(H)2	C(C[4]C[4]2)(CCHH)(Cl)	111.0490	0.000	1	111.0490	0.000	1	111.0490	0.000	1	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[4]-3:C-4:H-1:	C(CC[4]H)(CCHH)(H)2	C(CCHH)2(H)2	C(C[4]C[4]2)(CCHH)(H)	C(CC[4]H)(CCHH)(H)2	C(CCHH)2(H)2	C(C[4]C[4]2)(CCHH)(H)	109.7840	0.000	1	109.7840	0.000	1	109.7840	0.000	1	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5]C[5,6]O[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5]C[5,6]O[5])(CCHH)(H)	113.6850	0.000	1	113.6850	0.000	1	114.2443	1.480	7	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5]C[5]N[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5]C[5]N[5])(CCHH)(H)	113.5250	0.000	1	113.5250	0.000	1	114.2443	1.480	7	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,5a]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,5a]2)(CCHH)(H)	114.1200	0.000	2	114.1200	0.000	2	114.2443	1.480	7	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2)(CCHH)(H)	113.9395	1.808	2	113.9395	3.269	2	114.2443	1.480	7	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(H)	116.3810	0.000	1	116.3810	0.000	1	114.2443	1.480	7	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2)(CCHH)(O)	112.1050	0.000	1	112.1050	0.000	1	114.2565	9.258	2	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]N[5])(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]N[5])(CCHH)(O)	116.4080	0.000	1	116.4080	0.000	1	114.2565	9.258	2	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(CCHN)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(CCHN)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(O)	112.7910	0.000	1	112.7910	0.000	1	113.8138	5.621	32	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	114.2160	0.240	6	114.2160	0.058	6	113.8138	5.621	32	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	112.4606	2.309	5	112.4606	5.332	5	113.8138	5.621	32	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(CHHS)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(CHHS)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	113.1670	0.000	1	113.1670	0.000	1	113.8138	5.621	32	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]2)(CCHH)(O)	113.4110	0.368	3	113.4110	0.136	3	113.8138	5.621	32	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	115.6617	3.700	8	115.6617	13.687	8	113.8138	5.621	32	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	112.8697	1.196	8	112.8697	1.431	8	113.8138	5.621	32	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6]C[6,6a]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6]C[6,6a]C[6])(CCHH)(H)	112.6968	0.601	5	112.6968	0.361	5	112.9531	5.011	14	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6]C[6,6a]N[5,6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6]C[6,6a]N[5,6])(CCHH)(H)	114.1130	3.403	2	114.1130	11.578	2	112.9531	5.011	14	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[5,6]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[5,6]C[6])(CCHH)(H)	111.9050	0.000	1	111.9050	0.000	1	112.9531	5.011	14	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]2)(CCHH)(H)	112.3023	1.693	3	112.3023	2.865	3	112.9531	5.011	14	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(H)	111.0460	0.601	2	111.0460	0.361	2	112.9531	5.011	14	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C(C[6]C[5,6]N[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C(C[6]C[5,6]N[6])(CCHH)(H)	118.7290	0.000	1	118.7290	0.000	1	112.9531	5.011	14	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:I-1:	C(CC[6]I)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6,6a]O[6])(CCHH)(I)	C(CC[6]I)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6,6a]O[6])(CCHH)(I)	113.6645	0.940	2	113.6645	0.883	2	113.6645	0.883	2	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[5,6]C[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[5,6]C[6])(CCHH)(O)	109.8710	0.000	1	109.8710	0.000	1	112.0848	7.418	5	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]2)(CCHH)(O)	113.7825	4.272	2	113.7825	18.247	2	112.0848	7.418	5	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(O)	111.4940	0.245	2	111.4940	0.060	2	112.0848	7.418	5	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:	C(CC[6a]H)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]H)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(H)	110.2220	0.000	2	110.2220	0.000	2	110.2220	0.000	2	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CCNP)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CCNP)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	113.6915	0.764	2	113.6915	0.584	2	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CCNS)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CCNS)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	111.0680	0.000	1	111.0680	0.000	1	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6a]C[6,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6a]C[6,6a]C[6a])(CCHH)(O)	114.4850	0.035	2	114.4850	0.001	2	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	113.7791	0.617	12	113.7791	0.380	12	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CHHN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CHHN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	114.5220	1.498	4	114.5220	2.243	4	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[5a,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[5a,6a]C[6a])(CCHH)(O)	113.9710	0.000	1	113.9710	0.000	1	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(O)	113.9899	1.184	32	113.9899	1.403	32	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CC[6]HH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CC[6]HH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	113.3970	0.000	1	113.3970	0.000	1	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]CH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]CH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.7845	2.034	2	112.7845	4.139	2	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]CO)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]CO)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.2410	0.000	1	112.2410	0.000	1	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]C[6]H)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]C[6]H)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	113.8860	0.000	1	113.8860	0.000	1	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]HO)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]HO)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	117.3535	1.456	2	117.3535	2.120	2	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CCdOO)(CCHH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CCdOO)(CCHH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	111.6840	0.000	1	111.6840	0.000	1	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CClHH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CClHH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	115.0660	0.000	1	115.0660	0.000	1	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CN[5]HH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CN[5]HH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	113.7890	0.000	1	113.7890	0.000	1	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(H)2	C(CN[6]HH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	C(CN[6]HH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	113.8552	1.206	36	113.8552	1.454	36	113.9163	1.602	100	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[4]-3:C-4:O-1:	C(CN[4]O)(CCHH)(H)2	C(CC[6a]CO)(CCHH)(H)2	C(N[4]C[4]2)(CCHH)(O)	C(CN[4]O)(CCHH)(H)2	C(CC[6a]CO)(CCHH)(H)2	C(N[4]C[4]2)(CCHH)(O)	114.0280	1.202	2	114.0280	1.445	2	114.0280	1.445	2	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:H-1:	C(CN[5]H)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(N[5]C[5]2)(CCHH)(H)	C(CN[5]H)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(N[5]C[5]2)(CCHH)(H)	106.3770	0.000	1	106.3770	0.000	1	107.5045	2.543	2	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:H-1:	C(CN[5]H)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5]C[5]2)(CCHH)(H)	C(CN[5]H)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5]C[5]2)(CCHH)(H)	108.6320	0.000	1	108.6320	0.000	1	107.5045	2.543	2	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(H)2	C(CCHH)(CCHN)(H)2	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	C(CCHH)(CCHN)(H)2	C(N[5]C[5]2)(CCHH)(O)	113.3710	0.000	1	113.3710	0.000	1	113.0448	4.089	43	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(N[5]C[5]2)(CCHH)(O)	113.4590	0.000	1	113.4590	0.000	1	113.0448	4.089	43	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(N[5]C[5]N[5])(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(N[5]C[5]N[5])(CCHH)(O)	112.5523	0.150	3	112.5523	0.022	3	113.0448	4.089	43	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5]C[5]2)(CCHH)(O)	113.1303	1.627	7	113.1303	2.646	7	113.0448	4.089	43	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5]C[5]N[5])(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5]C[5]N[5])(CCHH)(O)	111.5615	0.326	2	111.5615	0.106	2	113.0448	4.089	43	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(H)2	C(CC[4]HH)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	C(CC[4]HH)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	111.4260	0.000	1	111.4260	0.000	1	113.0448	4.089	43	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(H)2	C(CC[5]ClH)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	C(CC[5]ClH)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	110.9710	0.000	1	110.9710	0.000	1	113.0448	4.089	43	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C(N[5]C[5,5]C[5])(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C(N[5]C[5,5]C[5])(CCHH)(O)	114.6294	0.683	5	114.6294	0.466	5	113.0448	4.089	43	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(H)2	C(CC[6]HH)(CCHH)(H)2	C(N[5]C[5,6]C[5])(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	C(CC[6]HH)(CCHH)(H)2	C(N[5]C[5,6]C[5])(CCHH)(O)	113.8349	1.660	18	113.8349	2.754	18	113.0448	4.089	43	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(H)2	C(CC[6a]2H)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	C(CC[6a]2H)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	109.5090	0.000	1	109.5090	0.000	1	113.0448	4.089	43	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	106.3140	0.000	1	106.3140	0.000	1	113.0448	4.089	43	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	110.5040	0.382	2	110.5040	0.146	2	113.0448	4.089	43	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:S-1:	C(CN[5]S)(CCHH)(H)2	C(CC[5]HO)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(S)	C(CN[5]S)(CCHH)(H)2	C(CC[5]HO)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(S)	112.2810	0.000	1	112.2810	0.000	1	112.2810	0.000	1	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C(CN[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5a]C[5a,5a]2)(CCHH)(O)	C(CN[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5a]C[5a,5a]2)(CCHH)(O)	112.3080	0.308	2	112.3080	0.095	2	112.7622	0.714	4	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C(CN[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	113.2165	1.105	2	113.2165	1.221	2	112.7622	0.714	4	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHH)(H)2	C(CCHH)(CF3)(H)2	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	C(CCHH)(CF3)(H)2	C(N[6]C[6]2)(CCHH)(O)	110.6690	0.000	1	110.6690	0.000	1	112.5995	2.509	6	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[6]C[6]2)(CCHH)(O)	112.1440	0.841	2	112.1440	0.708	2	112.5995	2.509	6	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[6]C[6]N[6])(CCHH)(O)	114.3860	0.881	2	114.3860	0.776	2	112.5995	2.509	6	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHH)(H)2	C(CC[6]HH)(CCHH)(H)2	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	C(CC[6]HH)(CCHH)(H)2	C(N[6]C[6]N[6])(CCHH)(O)	111.8680	0.000	1	111.8680	0.000	1	112.5995	2.509	6	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-3:C-4:O-1:	C(CN[6a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[6a]C[6a]2)(CCHH)(O)	C(CN[6a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(N[6a]C[6a]2)(CCHH)(O)	112.0570	0.427	2	112.0570	0.182	2	112.0570	0.182	2	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CHHN)(H)2	C(CCHH)(NCCH)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	C(CCHH)(NCCH)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	109.9750	0.000	1	109.9750	0.000	1	109.9750	0.000	1	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CHHN)(H)2	C(CCHH)(NCCH)(H)2	C(C[6]C[6,6a]2)(CCHH)(H)	C(CC[6]H)(CHHN)(H)2	C(CCHH)(NCCH)(H)2	C(C[6]C[6,6a]2)(CCHH)(H)	108.3300	0.018	2	108.3300	0.000	2	108.3300	0.000	2	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHN)(H)2	C(CCHH)(NCCH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHHN)(H)2	C(CCHH)(NCCH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	111.5490	2.758	4	111.5490	7.605	4	111.5991	4.327	7	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHN)(H)2	C(CCHH)(NCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHHN)(H)2	C(CCHH)(NCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	111.6660	1.250	3	111.6660	1.562	3	111.5991	4.327	7	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHS)(H)2	C(CCHH)(SCOO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHHS)(H)2	C(CCHH)(SCOO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	111.3520	0.000	1	111.3520	0.000	1	111.3520	0.000	1	113.3167	3.924	244	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	B[6a]-3:C-4:C-2:	C(CB[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(B[6a]N[6a]2)(CCHH)(CC)	C(CB[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(B[6a]N[6a]2)(CCHH)(CC)	115.0850	0.000	1	115.0850	0.000	1	115.0850	0.000	1	114.2256	7.762	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[3]-3:C-4:N-2:	C(CC[3]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[3]C[3]N[3])(CCHH)(NO)	C(CC[3]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[3]C[3]N[3])(CCHH)(NO)	112.4725	0.962	2	112.4725	0.926	2	112.4725	0.926	2	114.2256	7.762	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:O-2:	C(CC[5]O)(CCHH)(H)2	C(CCCH)(CCHH)(H)2	C(C[5]C[3x5,6]C[5])(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	C(CCCH)(CCHH)(H)2	C(C[5]C[3x5,6]C[5])(CCHH)(OH)	117.4295	3.463	2	117.4295	11.990	2	115.8137	7.853	4	114.2256	7.762	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:O-2:	C(CC[5]O)(CCHH)(H)2	C(CCCH)(CCHH)(H)2	C(C[5]C[5,5,6,6]C[5])(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	C(CCCH)(CCHH)(H)2	C(C[5]C[5,5,6,6]C[5])(CCHH)(OH)	113.4480	0.000	1	113.4480	0.000	1	115.8137	7.853	4	114.2256	7.762	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:O-2:	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2)(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2)(CCHH)(OH)	114.9480	0.000	1	114.9480	0.000	1	115.8137	7.853	4	114.2256	7.762	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:	C(CC[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]2)(CCHH)(OMo)	C(CC[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]2)(CCHH)(OMo)	113.1930	0.000	1	113.1930	0.000	1	116.2613	7.230	4	114.2256	7.762	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:	C(CC[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]2)(CCHH)(ORu)	C(CC[5a]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5a]C[5a]2)(CCHH)(ORu)	117.2840	2.137	3	117.2840	4.568	3	116.2613	7.230	4	114.2256	7.762	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:O-2:	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]2)(CCHH)(OH)	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]2)(CCHH)(OH)	109.5670	0.000	1	109.5670	0.000	1	109.5670	0.000	1	114.2256	7.762	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-2:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(CC)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(CC)	114.8770	0.000	1	114.8770	0.000	1	114.8770	0.000	1	114.2256	7.762	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CCHH)(H)2	C(CCHH)(CHHS)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	C(CC[6a]N)(CCHH)(H)2	C(CCHH)(CHHS)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	113.4250	0.000	1	113.4250	0.000	1	111.8193	2.295	3	114.2256	7.762	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	111.0165	0.851	2	111.0165	0.724	2	111.8193	2.295	3	114.2256	7.762	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:2:	C-3:C-4:H-1:H-1:	N-4:C-4:H-1:H-1:	N[5,6]-3:C-4:O-2:	C(CN[5,6]O)(CHHN)(H)2	C(NCuCC)(CCHH)(H)2	C(N[5,6]C[5,5,6]C[5,6])(CCHH)(OCu)	C(CN[5,6]O)(CHHN)(H)2	C(NCuCC)(CCHH)(H)2	C(N[5,6]C[5,5,6]C[5,6])(CCHH)(OCu)	113.6030	0.000	1	113.6030	0.000	1	113.6030	0.000	1	114.2256	7.762	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[5a]-3:C-4:C-3:	C(CC[5a]C)(CCFF)(F)2	C(CCFF)2(F)2	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	C(CC[5a]C)(CCFF)(F)2	C(CCFF)2(F)2	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	114.1575	1.051	2	114.1575	1.106	2	114.1575	1.106	2	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	B[5]-3:C-4:C-3:	C(CB[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(B[5]O[5]2)(CCHH)(CHO)	C(CB[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(B[5]O[5]2)(CCHH)(CHO)	114.0970	0.000	1	114.0970	0.000	1	114.0970	0.000	1	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5]C[5]2)(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5]C[5]2)(CCHH)(CCH)	113.6290	0.000	1	113.6290	0.000	1	114.9687	4.739	6	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CHHN)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CHHN)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	112.8430	0.000	1	112.8430	0.000	1	114.9687	4.739	6	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CNO)	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CNO)	116.4580	0.000	1	116.4580	0.000	1	114.9687	4.739	6	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2)(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2)(CCHH)(CCH)	118.6670	0.000	1	118.6670	0.000	1	114.9687	4.739	6	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CCHH)(H)2	C(CC[6]HO)(CCHH)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C(CC[6]HO)(CCHH)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CHH)	114.1075	0.067	2	114.1075	0.005	2	114.9687	4.739	6	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:N-3:	C(CC[5]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2)(CCHH)(NHN)	C(CC[5]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2)(CCHH)(NHN)	112.2310	0.000	1	112.2310	0.000	1	112.2310	0.000	1	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:C-3:	C(CC[6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]N[6]2)(CCHH)(CCC)	C(CC[6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]N[6]2)(CCHH)(CCC)	113.2980	0.280	2	113.2980	0.078	2	113.2980	0.078	2	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	112.4555	2.019	2	112.4555	4.076	2	113.7610	9.642	18	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	111.7802	0.666	4	111.7802	0.443	4	113.7610	9.642	18	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CHHN)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CHHN)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	115.1960	0.000	1	115.1960	0.000	1	113.7610	9.642	18	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CHHO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CHHO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	116.4543	0.611	3	116.4543	0.373	3	113.7610	9.642	18	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[5,6a]C[6a])(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[5,6a]C[6a])(CCHH)(CCH)	107.2290	0.000	1	107.2290	0.000	1	113.7610	9.642	18	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(CBrC)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(CBrC)	111.2480	0.000	1	111.2480	0.000	1	113.7610	9.642	18	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	121.4100	0.000	1	121.4100	0.000	1	113.7610	9.642	18	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	114.0865	1.761	2	114.0865	3.103	2	113.7610	9.642	18	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	113.6440	0.151	2	113.6440	0.023	2	113.7610	9.642	18	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]N[6a]2)(CCHH)(CHN)	C(CC[6a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6a]N[6a]2)(CCHH)(CHN)	115.7590	0.000	1	115.7590	0.000	1	113.7610	9.642	18	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:C-3:	C(CN[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5]C[5]2)(CCHH)(CCC)	C(CN[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5]C[5]2)(CCHH)(CCC)	109.7390	0.000	1	109.7390	0.000	1	109.7390	0.000	1	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:C-4:C-3:	C(CN[5a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5a]C[5a]N[5a])(CCHH)(CHH)	C(CN[5a]C)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5a]C[5a]N[5a])(CCHH)(CHH)	115.4600	0.000	1	115.4600	0.000	1	115.4600	0.000	1	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6]-3:C-4:C-3:	C(CN[6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(N[6]C[6]2)(CCHH)(CCC)	C(CN[6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(N[6]C[6]2)(CCHH)(CCC)	114.9970	0.000	1	114.9970	0.000	1	114.9970	0.000	1	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	S[6]-3:C-4:C-3:	C(CS[6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(S[6]C[6,6a]2)(CCHH)(CCH)	C(CS[6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(S[6]C[6,6a]2)(CCHH)(CCH)	115.8250	0.000	1	115.8250	0.000	1	115.8250	0.000	1	113.9638	6.794	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	111.4200	0.000	1	111.4200	0.000	1	112.5343	2.009	4	115.7813	38.259	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,6a]2)(CCHH)2	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,6a]2)(CCHH)2	112.0530	0.100	2	112.0530	0.010	2	112.5343	2.009	4	115.7813	38.259	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2)(CCHH)(CH3)	114.6110	0.000	1	114.6110	0.000	1	112.5343	2.009	4	115.7813	38.259	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:Si-4:C-4:	C(CC[5]Si)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,6a]N[5])(SiC[6a]CC)(CCHH)	C(CC[5]Si)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,6a]N[5])(SiC[6a]CC)(CCHH)	111.3670	0.000	1	111.3670	0.000	1	111.3670	0.000	1	115.7813	38.259	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:C-4:	C(CN[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5]C[5]2)(CCHH)2	C(CN[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(N[5]C[5]2)(CCHH)2	126.1590	3.666	2	126.1590	13.437	2	126.1590	13.437	2	115.7813	38.259	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	3:4:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6]-3:C-4:C-4:	C(CN[6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(N[6]C[6]N[6])(CCHH)2	C(CN[6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(N[6]C[6]N[6])(CCHH)2	114.1050	1.984	2	114.1050	3.937	2	114.1050	3.937	2	115.7813	38.259	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-3:C-4:	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CHHN)(H)2	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CHHN)(H)2	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	109.9580	1.078	2	109.9580	1.161	2	111.8397	5.468	4	111.8397	5.468	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-3:C-4:	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,5]C[5]O)(CC[6a]H)(CCHH)	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,5]C[5]O)(CC[6a]H)(CCHH)	114.4560	0.000	1	114.4560	0.000	1	111.8397	5.468	4	111.8397	5.468	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-3:C-4:	C(CC[5]C)(CCHH)(H)2	C(CN[5]HH)(CCHH)(H)2	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	C(CC[5]C)(CCHH)(H)2	C(CN[5]HH)(CCHH)(H)2	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	112.9870	0.000	1	112.9870	0.000	1	111.8397	5.468	4	111.8397	5.468	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCFF)(F)2	C(CC[5]FH)(CCFF)(F)2	C(C[5]C[5]2Fe)(CCFF)(O)	C(CC[5]O)(CCFF)(F)2	C(CC[5]FH)(CCFF)(F)2	C(C[5]C[5]2Fe)(CCFF)(O)	117.5960	0.000	1	117.5960	0.000	1	117.5960	0.000	1	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[3]-4:C-4:O-1:	C(CC[3]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[3]C[3]2H)(CCHH)(O)	C(CC[3]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[3]C[3]2H)(CCHH)(O)	112.2460	0.000	1	112.2460	0.000	1	112.2460	0.000	1	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C(CC[3x6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[3x6]C[5,6,6]C[6,6]2)(CCHH)(O)	C(CC[3x6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[3x6]C[5,6,6]C[6,6]2)(CCHH)(O)	113.9710	0.000	1	113.9710	0.000	1	114.2280	0.132	2	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C(CC[3x6]O)(CCHH)(H)2	C(CN[6]HH)(CCHH)(H)2	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	C(CC[3x6]O)(CCHH)(H)2	C(CN[6]HH)(CCHH)(H)2	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	114.4850	0.000	1	114.4850	0.000	1	114.2280	0.132	2	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6]-4:C-4:O-1:	C(CC[5,6]O)(CCHH)(H)2	C(CCCH)(CCHH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)	C(CC[5,6]O)(CCHH)(H)2	C(CCCH)(CCHH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)	113.5320	0.000	1	113.5320	0.000	1	112.3175	1.680	4	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6]-4:C-4:O-1:	C(CC[5,6]O)(CCHH)(H)2	C(CCHH)(CC3)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C(CC[5,6]O)(CCHH)(H)2	C(CCHH)(CC3)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	110.5110	0.000	1	110.5110	0.000	1	112.3175	1.680	4	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6]-4:C-4:O-1:	C(CC[5,6]O)(CCHH)(H)2	C(CCHH)(CCHO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)	C(CC[5,6]O)(CCHH)(H)2	C(CCHH)(CCHO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)	112.6135	0.356	2	112.6135	0.127	2	112.3175	1.680	4	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:H-1:	C(CC[5]H)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)	115.5150	0.000	1	115.5150	0.000	1	115.5150	0.000	1	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCCH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCCH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	115.9610	1.898	2	115.9610	3.602	2	114.2585	5.069	36	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)(CCHN)(H)2	C(C[5]C[5]O[5]H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)(CCHN)(H)2	C(C[5]C[5]O[5]H)(CCHH)(O)	118.2435	0.091	2	118.2435	0.008	2	114.2585	5.069	36	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)(CCHO)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)(CCHO)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	114.5870	0.000	1	114.5870	0.000	1	114.2585	5.069	36	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)(CHHO)(H)2	C(C[5]C[5]2Co)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)(CHHO)(H)2	C(C[5]C[5]2Co)(CCHH)(O)	114.8650	0.000	1	114.8650	0.000	1	114.2585	5.069	36	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	113.1690	2.256	12	113.1690	5.090	12	114.2585	5.069	36	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(O)	114.8645	1.897	2	114.8645	3.599	2	114.2585	5.069	36	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	112.0760	0.000	1	112.0760	0.000	1	114.2585	5.069	36	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	113.8907	0.988	4	113.8907	0.977	4	114.2585	5.069	36	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2H)(CCHH)(O)	114.1507	4.251	3	114.1507	18.068	3	114.2585	5.069	36	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2Mn)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2Mn)(CCHH)(O)	113.4100	0.000	1	113.4100	0.000	1	114.2585	5.069	36	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2Re)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2Re)(CCHH)(O)	114.4540	0.000	1	114.4540	0.000	1	114.2585	5.069	36	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]O[5]H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]O[5]H)(CCHH)(O)	115.7155	3.365	2	115.7155	11.324	2	114.2585	5.069	36	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(H)2	C(CC[3]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C(CC[3]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	114.5757	0.155	4	114.5757	0.024	4	114.2585	5.069	36	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C(CC[6,6]O)(CCHH)(H)2	C(CC[6,6]HH)(CCHH)(H)2	C(C[6,6]C[3x6]C[6,6]C)(CCHH)(O)	C(CC[6,6]O)(CCHH)(H)2	C(CC[6,6]HH)(CCHH)(H)2	C(C[6,6]C[3x6]C[6,6]C)(CCHH)(O)	120.8360	0.000	2	120.8360	0.000	2	118.6467	14.380	3	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C(CC[6,6]O)(CCHH)(H)2	C(CN[6]HH)(CCHH)(H)2	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	C(CC[6,6]O)(CCHH)(H)2	C(CN[6]HH)(CCHH)(H)2	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	114.2680	0.000	1	114.2680	0.000	1	118.6467	14.380	3	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CCCH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CCCH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	115.0810	0.000	1	115.0810	0.000	1	112.4825	5.622	22	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6]C[6]2Ru)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CH3)(H)2	C(C[6]C[6]2Ru)(CCHH)(O)	113.6560	0.436	3	113.6560	0.190	3	112.4825	5.622	22	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CHHN)(H)2	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CHHN)(H)2	C(C[6]C[6]2H)(CCHH)(O)	111.2980	0.000	1	111.2980	0.000	1	112.4825	5.622	22	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(O)	110.2940	0.000	1	110.2940	0.000	1	112.4825	5.622	22	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	115.2930	0.000	1	115.2930	0.000	1	112.4825	5.622	22	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]2C)(CCHH)(O)	110.4500	0.000	1	110.4500	0.000	1	112.4825	5.622	22	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]2H)(CCHH)(O)	109.6220	0.956	6	109.6220	0.915	6	112.4825	5.622	22	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]O[6]H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]O[6]H)(CCHH)(O)	114.8235	0.124	2	114.8235	0.015	2	112.4825	5.622	22	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CC[3]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CC[3]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	114.4265	0.060	2	114.4265	0.004	2	112.4825	5.622	22	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(C[6]C[6a]C[6]O[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(C[6]C[6a]C[6]O[6])(CCHH)(O)	111.3780	0.000	1	111.3780	0.000	1	112.4825	5.622	22	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(H)2	C(CN[5]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C(CN[5]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	114.5400	1.106	3	114.5400	1.224	3	112.4825	5.622	22	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	B[5,5]-4:C-4:O-1:	C(CB[5,5]O)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(B[5,5]N[5,5]O[5]2)(CCHH)(O)	C(CB[5,5]O)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(B[5,5]N[5,5]O[5]2)(CCHH)(O)	115.0743	1.156	3	115.0743	1.337	3	115.0743	1.337	3	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:1:	C-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C-4:O-1:	C(CC[5,6]O)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C(CC[5,6]O)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	114.1880	0.000	1	114.1880	0.000	1	114.1880	0.000	1	113.8697	6.601	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:N-2:	C(CC[5]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2H)(CCHH)(NN)	C(CC[5]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2H)(CCHH)(NN)	116.9200	0.352	3	116.9200	0.124	3	116.9200	0.124	3	116.4195	1.085	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:N-2:	C(CC[6]N)(CCHH)(H)2	C(CN[6]HH)(CCHH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(NN)	C(CC[6]N)(CCHH)(H)2	C(CN[6]HH)(CCHH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(NN)	114.9180	0.000	1	114.9180	0.000	1	114.9180	0.000	1	116.4195	1.085	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[4]-4:C-4:C-3:	C(CC[4]C)(CCHH)(H)2	C(CCHH)(CCHO)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	C(CC[4]C)(CCHH)(H)2	C(CCHH)(CCHO)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	115.4535	0.282	2	115.4535	0.080	2	115.4535	0.080	2	113.1051	7.185	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	111.6550	0.369	3	111.6550	0.136	3	112.8363	5.672	4	113.1051	7.185	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]N[5]H)(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]N[5]H)(CCHH)(CHH)	116.3800	0.000	1	116.3800	0.000	1	112.8363	5.672	4	113.1051	7.185	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:N-3:	C(CC[5]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2Fe)(CCHH)(NPtH)	C(CC[5]N)(CCHH)(H)2	C(CCHH)2(H)2	C(C[5]C[5]2Fe)(CCHH)(NPtH)	108.6450	0.000	1	108.6450	0.000	1	108.6450	0.000	1	113.1051	7.185	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]2H)(CCHH)(CHH)	C(CC[6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[6]C[6]2H)(CCHH)(CHH)	111.4240	0.000	1	111.4240	0.000	1	113.5245	8.824	2	113.1051	7.185	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CCHH)(H)2	C(CC[5]CH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CHH)	C(CC[6]C)(CCHH)(H)2	C(CC[5]CH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CHH)	115.6250	0.000	1	115.6250	0.000	1	113.5245	8.824	2	113.1051	7.185	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	5:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[3x3,4,3x5,14x6]-5:C[4]-3:C-4:	C(CC[3x3,4,3x5,14x6]C[4])(CCHH)(H)2	C(CClHH)(CCHH)(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	C(CC[3x3,4,3x5,14x6]C[4])(CCHH)(H)2	C(CClHH)(CCHH)(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	116.4740	1.052	2	116.4740	1.107	2	116.4740	1.107	2	116.4740	1.107	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:1:1:	5:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[3x3,4,3x5,14x6]-5:C-4:C-3:	C(CC[3x3,4,3x5,14x6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)(CZrP)	C(CC[3x3,4,3x5,14x6]C)(CCHH)(H)2	C(CCHH)2(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)(CZrP)	113.2910	0.000	1	113.2910	0.000	1	113.2910	0.000	1	113.2910	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:2:1:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHO)(Br)(H)	C(CBrCH)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)(CCHO)(Br)(H)	C(CBrCH)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	110.3780	0.000	1	110.3780	0.000	1	110.3780	0.000	1	112.0625	2.860	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:2:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:N-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(CF3)(NN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(CF3)(NN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.8150	0.000	1	111.8150	0.000	1	111.8150	0.000	1	112.0625	2.860	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:2:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHO)(H)2	C(CCHH)2(OH)(H)	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHO)(H)2	C(CCHH)2(OH)(H)	C(C[5a]C[5a]O[5a])(CCHH)(O)	113.5300	0.000	1	113.5300	0.000	1	113.5300	0.000	1	112.0625	2.860	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:2:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(H)2	C(CCHH)(CCHN)(OC)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHO)(H)2	C(CCHH)(CCHN)(OC)(H)	C(N[5]C[5]2)(CCHH)(O)	110.0030	0.000	1	110.0030	0.000	1	111.1865	2.801	2	112.0625	2.860	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:2:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(H)2	C(CCHH)(CH3)(OH)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHO)(H)2	C(CCHH)(CH3)(OH)(H)	C(N[5]C[5]2)(CCHH)(O)	112.3700	0.000	1	112.3700	0.000	1	111.1865	2.801	2	112.0625	2.860	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:2:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:S-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHS)(H)2	C(CCHH)2(SC)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHS)(H)2	C(CCHH)2(SC)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.2790	0.000	1	114.2790	0.000	1	114.2790	0.000	1	112.0625	2.860	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:2:1:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:C-2:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CCCH)(H)2	C(CCHH)(CCHO)(CC)(H)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CCCH)(H)2	C(CCHH)(CCHO)(CC)(H)	C(C[6a]C[6a]2)(CCHH)(NN)	114.7395	2.033	2	114.7395	4.133	2	114.7395	4.133	2	114.7395	4.133	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:2:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHO)(H)2	C(CCHH)2(OC)(H)	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CCHO)(H)2	C(CCHH)2(OC)(H)	C(C[6]C[6]2C)(CCHH)(O)	112.3020	0.000	1	112.3020	0.000	1	112.9250	0.776	2	112.9250	0.776	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:2:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHO)(H)2	C(CCHH)2(OH)(H)	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CCHO)(H)2	C(CCHH)2(OH)(H)	C(C[6]C[6]2C)(CCHH)(O)	113.5480	0.000	1	113.5480	0.000	1	112.9250	0.776	2	112.9250	0.776	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:Br-1:Br-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHN)(Br)2	C(CBr2C)(CBrCH)(NHS)(H)	C(C[6a]C[6a]2)(CBr2C)(O)	C(CC[6a]O)(CCHN)(Br)2	C(CBr2C)(CBrCH)(NHS)(H)	C(C[6a]C[6a]2)(CBr2C)(O)	110.2130	0.000	1	110.2130	0.000	1	110.2130	0.000	1	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:F-1:F-1:	C-4:C-4:N-3:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHN)(F)2	C(CCFF)(CF3)(NHS)(H)	C(C[5a]C[5a]S[5a])(CCFF)(O)	C(CC[5a]O)(CCHN)(F)2	C(CCFF)(CF3)(NHS)(H)	C(C[5a]C[5a]S[5a])(CCFF)(O)	111.2990	0.000	1	111.2990	0.000	1	111.2990	0.000	1	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.4170	0.000	1	111.4170	0.000	1	113.5314	1.910	10	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.4880	0.000	1	114.4880	0.000	1	113.5314	1.910	10	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.1020	0.888	4	114.1020	0.789	4	113.5314	1.910	10	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.7990	0.000	1	112.7990	0.000	1	113.5314	1.910	10	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CHHN)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CHHN)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.5445	1.774	2	112.5445	3.148	2	113.5314	1.910	10	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CC[6a]CH)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CC[6a]CH)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	115.1130	0.000	1	115.1130	0.000	1	113.5314	1.910	10	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(COO)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(COO)(H)	C(N[5]C[5]2)(CCHH)(O)	113.2540	0.000	1	113.2540	0.000	1	113.2540	0.000	1	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(CF3)(NCO)(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(CF3)(NCO)(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	111.3730	0.000	1	111.3730	0.000	1	111.8986	0.818	5	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(CF3)(NHS)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(CF3)(NHS)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.5945	1.283	2	112.5945	1.647	2	111.8986	0.818	5	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(CH3)(NHS)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(CH3)(NHS)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.5040	0.000	1	111.5040	0.000	1	111.8986	0.818	5	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.4270	0.000	1	111.4270	0.000	1	111.8986	0.818	5	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(NH3)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHN)(H)2	C(CCHH)(NH3)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.1500	0.000	1	113.1500	0.000	1	113.1500	0.000	1	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	3:4:1:	C-3:C-4:H-1:H-1:	P-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHP)(H)2	C(PC[6a]2O)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHP)(H)2	C(PC[6a]2O)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.7020	0.000	1	111.7020	0.000	1	111.7020	0.000	1	112.7213	2.117	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[5,6]-4:C-4:O-1:	C(CC[5,6]O)(CCHN)(H)2	C(CCHH)2(NCH)(H)	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C(CC[5,6]O)(CCHN)(H)2	C(CCHH)2(NCH)(H)	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	113.6920	1.550	2	113.6920	2.402	2	113.6920	2.402	2	113.6920	2.402	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:1:	4:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CCCH)(H)2	C(CCHH)2(CCO)(H)	C(C[6]C[6]2H)(CCHH)(CCH)	C(CC[6]C)(CCCH)(H)2	C(CCHH)2(CCO)(H)	C(C[6]C[6]2H)(CCHH)(CCH)	108.4790	0.262	5	108.4790	0.069	5	108.4790	0.069	5	108.4790	0.069	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:2:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCCO)(H)2	C(CCHH)(CF3)(COO)(OH)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCCO)(H)2	C(CCHH)(CF3)(COO)(OH)	C(C[6a]C[6a]2)(CCHH)(CCH)	111.3440	0.570	2	111.3440	0.325	2	111.9433	0.631	4	111.9433	0.631	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:2:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCCO)(H)2	C(CCHH)(CF3)(COO)(OH)	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]C)(CCCO)(H)2	C(CCHH)(CF3)(COO)(OH)	C(C[6a]C[6a]2)(CCHH)(CHH)	112.5425	0.364	2	112.5425	0.133	2	111.9433	0.631	4	111.9433	0.631	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:2:	3:4:4:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:O-2:	C[5]-3:C-4:C-4:	C(CC[5]C)(CCCO)(H)2	C(CCHH)(CF3)(CCH)(OH)	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	C(CC[5]C)(CCCO)(H)2	C(CCHH)(CF3)(CCH)(OH)	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	116.9080	0.000	1	116.9080	0.000	1	116.9080	0.000	1	116.9080	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:3:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CC3)(H)2	C(CCHH)2(CCH)(COO)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CC3)(H)2	C(CCHH)2(CCH)(COO)	C(C[6a]C[6a]2)(CCHH)(O)	114.6920	0.000	1	114.6920	0.000	1	114.6920	0.000	1	114.6920	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:3:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CC3)(H)2	C(CCHH)2(COO)2	C(C[6a]C[6a]2)(CCHH)(CCO)	C(CC[6a]C)(CC3)(H)2	C(CCHH)2(COO)2	C(C[6a]C[6a]2)(CCHH)(CCO)	112.7520	0.000	1	112.7520	0.000	1	113.1455	0.310	2	113.1455	0.310	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:3:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CC3)(H)2	C(CC[6]HH)(CCHH)(COO)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CC3)(H)2	C(CC[6]HH)(CCHH)(COO)2	C(C[6a]C[6a]2)(CCHH)(CCH)	113.5390	0.000	1	113.5390	0.000	1	113.1455	0.310	2	113.1455	0.310	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:3:3:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6]-4:C-4:O-1:	C(CC[6]O)(CC3)(H)2	C(CCHH)(CH3)(CCH)(CCO)	C(C[6]C[5,6]C[6]C)(CCHH)(O)	C(CC[6]O)(CC3)(H)2	C(CCHH)(CH3)(CCH)(CCO)	C(C[6]C[5,6]C[6]C)(CCHH)(O)	115.9390	0.000	1	115.9390	0.000	1	115.9390	0.000	1	115.9390	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(CC[5a]2)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[5a]C[5a]N[5a])2(CCHH)	114.4667	1.128	7	114.4667	1.273	7	114.4667	1.273	7	113.9578	3.163	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:3:4:	C-3:C-4:H-1:H-1:	Si-4:Si-4:C-4:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CSi2H)(H)2	C(SiCl2C)2(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CSi2H)(H)2	C(SiCl2C)2(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	110.3950	0.000	1	110.3950	0.000	1	110.3950	0.000	1	113.9578	3.163	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCCH)(H)2	C(CCCH)2(CCHH)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCCH)(H)2	C(CCCH)2(CCHH)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	114.0980	0.000	1	114.0980	0.000	1	115.5645	1.013	4	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCCH)(H)2	C(CCHH)2(CH3)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCCH)(H)2	C(CCHH)2(CH3)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	115.7580	0.000	1	115.7580	0.000	1	115.5645	1.013	4	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCCH)(H)2	C(CC[6a]CC)(CCHH)(CH3)(H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CCCH)(H)2	C(CC[6a]CC)(CCHH)(CH3)(H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	116.2010	0.198	2	116.2010	0.039	2	115.5645	1.013	4	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[6a]C[5,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[6a]C[5,6a]C[6a])(CCHH)(O)	114.6080	0.000	1	114.6080	0.000	1	114.2920	3.267	14	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[6a]C[5a,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[6a]C[5a,6a]C[6a])(CCHH)(O)	111.6560	0.000	1	111.6560	0.000	1	114.2920	3.267	14	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[6a]C[6,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[6a]C[6,6a]C[6a])(CCHH)(O)	114.2510	0.000	1	114.2510	0.000	1	114.2920	3.267	14	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	115.4355	1.078	4	115.4355	1.163	4	114.2920	3.267	14	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CHHN)(CF3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CHHN)(CF3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.3000	0.062	2	112.3000	0.004	2	114.2920	3.267	14	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CHHN)(CHHO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCHH)(CHHN)(CHHO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	115.6640	0.000	1	115.6640	0.000	1	114.2920	3.267	14	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CCHH)2(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CCHH)2(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	116.1810	1.308	2	116.1810	1.711	2	114.2920	3.267	14	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(H)2	C(CC[6a]CN)(CCHH)(CF3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	C(CC[6a]CN)(CCHH)(CF3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.6025	1.522	2	112.6025	2.318	2	114.2920	3.267	14	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(H)2	C(CCCN)(CCHH)(CF3)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCCH)(H)2	C(CCCN)(CCHH)(CF3)(H)	C(N[5]C[5]2)(CCHH)(O)	111.2890	0.000	1	111.2890	0.000	1	112.6115	3.532	8	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(H)2	C(CCHH)(CF3)(CH3)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCCH)(H)2	C(CCHH)(CF3)(CH3)(H)	C(N[5]C[5]2)(CCHH)(O)	110.6210	0.000	1	110.6210	0.000	1	112.6115	3.532	8	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	C(CN[5]O)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	113.9450	1.963	2	113.9450	3.853	2	112.6115	3.532	8	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(H)2	C(CCHH)(CHHN)(CH3)(H)	C(N[5]C[5,6a]C[5])(CCHH)(O)	C(CN[5]O)(CCCH)(H)2	C(CCHH)(CHHN)(CH3)(H)	C(N[5]C[5,6a]C[5])(CCHH)(O)	114.4160	0.742	2	114.4160	0.551	2	112.6115	3.532	8	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(H)2	C(CC[6a]2O)(CCHH)(CH3)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCCH)(H)2	C(CC[6a]2O)(CCHH)(CH3)(H)	C(N[5]C[5]2)(CCHH)(O)	111.1300	0.385	2	111.1300	0.148	2	112.6115	3.532	8	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	N[5a]-3:C-4:O-1:	C(CN[5a]O)(CCCH)(H)2	C(CCCN)(CCHH)(CH3)(H)	C(N[5a]C[5a]2)(CCHH)(O)	C(CN[5a]O)(CCCH)(H)2	C(CCCN)(CCHH)(CH3)(H)	C(N[5a]C[5a]2)(CCHH)(O)	111.9090	0.000	1	111.9090	0.000	1	111.9090	0.000	1	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	N[6a]-3:C-4:O-1:	C(CN[6a]O)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(N[6a]C[6a]2)(CCHH)(O)	C(CN[6a]O)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(N[6a]C[6a]2)(CCHH)(O)	112.2810	0.000	1	112.2810	0.000	1	112.2810	0.000	1	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:1:	C-3:C-4:H-1:H-1:	S-4:C-4:C-4:H-1:	N[5a]-3:C-4:O-1:	C(CN[5a]O)(CCHS)(H)2	C(SC[6a]OO)(CCHH)(CH3)(H)	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CCHS)(H)2	C(SC[6a]OO)(CCHH)(CH3)(H)	C(N[5a]C[5a]N[5a])(CCHH)(O)	111.6430	0.000	1	111.6430	0.000	1	111.6430	0.000	1	113.7611	3.852	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[5]N[5,5]C[5])(CCHH)(COO)	C(CC[5]C)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[5]N[5,5]C[5])(CCHH)(COO)	112.2860	0.000	1	112.2860	0.000	1	112.0800	0.085	2	114.4516	5.833	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CCCH)(H)2	C(CCHH)(CHHO)(CH3)(H)	C(C[5]C[5]O[5])(CCHH)(CCO)	C(CC[5]C)(CCCH)(H)2	C(CCHH)(CHHO)(CH3)(H)	C(C[5]C[5]O[5])(CCHH)(CCO)	111.8740	0.000	1	111.8740	0.000	1	112.0800	0.085	2	114.4516	5.833	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[6a]C[6a]2)(CCHH)(CNiO)	C(CC[6a]C)(CCCH)(H)2	C(CCHH)(CH3)2(H)	C(C[6a]C[6a]2)(CCHH)(CNiO)	116.0327	1.500	3	116.0327	2.250	3	116.0327	2.250	3	114.4516	5.833	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	4:4:1:	C-3:C-4:Br-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCCH)(Br)(H)	C(CBrCH)(CCHH)(CH3)(H)	C(C[5]C[5]2H)(CBrCH)(O)	C(CC[5]O)(CCCH)(Br)(H)	C(CBrCH)(CCHH)(CH3)(H)	C(C[5]C[5]2H)(CBrCH)(O)	117.4110	0.000	1	117.4110	0.000	1	118.2470	1.398	2	116.3721	7.242	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	4:4:1:	C-3:C-4:Br-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCCH)(Br)(H)	C(CBrCH)2(CH3)(H)	C(C[5]C[5]2H)(CBrCH)(O)	C(CC[5]O)(CCCH)(Br)(H)	C(CBrCH)2(CH3)(H)	C(C[5]C[5]2H)(CBrCH)(O)	119.0830	0.000	1	119.0830	0.000	1	118.2470	1.398	2	116.3721	7.242	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCCH)(H)2	C(CBrCH)(CCHH)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CCCH)(H)2	C(CBrCH)(CCHH)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(O)	120.3220	0.000	1	120.3220	0.000	1	115.8364	7.917	7	116.3721	7.242	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCCH)(H)2	C(CCHH)2(CH3)(H)	C(C[5]C[5]2Br)(CCHH)(O)	C(CC[5]O)(CCCH)(H)2	C(CCHH)2(CH3)(H)	C(C[5]C[5]2Br)(CCHH)(O)	113.8750	0.000	1	113.8750	0.000	1	115.8364	7.917	7	116.3721	7.242	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCCH)(H)2	C(CCHH)2(CH3)(H)	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CCCH)(H)2	C(CCHH)2(CH3)(H)	C(C[5]C[5]2H)(CCHH)(O)	116.7203	1.974	3	116.7203	3.896	3	115.8364	7.917	7	116.3721	7.242	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:1:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCCH)(H)2	C(CC[5]HH)(CCHH)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CCCH)(H)2	C(CC[5]HH)(CCHH)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(O)	113.2485	0.064	2	113.2485	0.004	2	115.8364	7.917	7	116.3721	7.242	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:2:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:N-3:C-4:	C(CC[6a]N)(CCCO)(H)2	C(CCHH)(CF3)2(OAl)	C(C[6a]C[6a]2)(NC[6a]Al)(CCHH)	C(CC[6a]N)(CCCO)(H)2	C(CCHH)(CF3)2(OAl)	C(C[6a]C[6a]2)(NC[6a]Al)(CCHH)	116.0555	1.240	2	116.0555	1.537	2	115.5265	0.909	4	115.5265	0.909	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:2:	3:3:4:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:N-3:C-4:	C(CC[6a]N)(CCCO)(H)2	C(CCHH)(CF3)2(OZn)	C(C[6a]C[6a]2)(NC[6]Zn)(CCHH)	C(CC[6a]N)(CCCO)(H)2	C(CCHH)(CF3)2(OZn)	C(C[6a]C[6a]2)(NC[6]Zn)(CCHH)	114.9975	0.267	2	114.9975	0.071	2	115.5265	0.909	4	115.5265	0.909	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:2:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:P-4:O-2:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCOP)(H)2	C(CCHH)(CH3)(PO3)(OH)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCOP)(H)2	C(CCHH)(CH3)(PO3)(OH)	C(C[6a]C[6a]2)(CCHH)(O)	108.1370	0.000	1	108.1370	0.000	1	108.1370	0.000	1	108.1370	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:2:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C-4:N-3:	C(CC[6a]N)(CCCO)(H)2	C(CCHH)(CF3)2(OAl)	C(C[6a]C[6a]2)(CCHH)(NAlC)	C(CC[6a]N)(CCCO)(H)2	C(CCHH)(CF3)2(OAl)	C(C[6a]C[6a]2)(CCHH)(NAlC)	114.6855	0.343	2	114.6855	0.118	2	114.9040	0.202	3	114.9040	0.202	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:2:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C-4:N-3:	C(CC[6a]N)(CCCO)(H)2	C(CCHH)(CF3)2(OZn)	C(C[6a]C[6a]2)(CCHH)(NZnC)	C(CC[6a]N)(CCCO)(H)2	C(CCHH)(CF3)2(OZn)	C(C[6a]C[6a]2)(CCHH)(NZnC)	115.3410	0.000	1	115.3410	0.000	1	114.9040	0.202	3	114.9040	0.202	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:2:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:O-2:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCCO)(H)2	C(CCCH)(CCHH)2(OH)	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CCCO)(H)2	C(CCCH)(CCHH)2(OH)	C(C[5]C[5]2H)(CCHH)(O)	119.8630	0.000	1	119.8630	0.000	1	119.8630	0.000	1	119.8630	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:3:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-3:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CC3)(H)2	C(CCHH)(CH3)2(CHO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C(CCHH)(CH3)2(CHO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	113.5775	0.832	2	113.5775	0.693	2	113.5775	0.693	2	115.1173	7.460	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:3:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CC3)(H)2	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CC3)(H)2	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C(C[6a]C[6a]2)(CCHH)(O)	118.1970	0.000	1	118.1970	0.000	1	118.1970	0.000	1	115.1173	7.460	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:3:	3:4:3:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:N-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(CCCN)(H)2	C(CCHH)(CH3)2(NCH)	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C(CC[5]C)(CCCN)(H)2	C(CCHH)(CH3)2(NCH)	C(C[5]C[5,6]C[5])(CCHH)(CHH)	114.9985	0.124	2	114.9985	0.015	2	114.9985	0.015	2	114.9985	0.015	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	3:4:1:	C-3:C-4:Br-1:Br-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CC3)(Br)2	C(CBr2C)(CH3)3	C(C[6a]C[6a]2)(CBr2C)(O)	C(CC[6a]O)(CC3)(Br)2	C(CBr2C)(CH3)3	C(C[6a]C[6a]2)(CBr2C)(O)	117.3520	0.000	1	117.3520	0.000	1	117.3520	0.000	1	117.7517	3.733	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CC3)(H)2	C(CCHH)(CH3)3	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C(CCHH)(CH3)3	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	116.2770	0.000	1	116.2770	0.000	1	117.3692	6.086	4	117.7517	3.733	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CC3)(H)2	C(CCHH)2(CH3)2	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C(CCHH)2(CH3)2	C(C[5a]C[5a]2)(CCHH)(O)	119.2990	0.000	1	119.2990	0.000	1	117.3692	6.086	4	117.7517	3.733	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CC3)(H)2	C(CCHH)2(CH3)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C(CCHH)2(CH3)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	119.4990	0.000	1	119.4990	0.000	1	117.3692	6.086	4	117.7517	3.733	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CC3)(H)2	C(CCHH)2(CH3)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C(CCHH)2(CH3)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	114.4020	0.000	1	114.4020	0.000	1	117.3692	6.086	4	117.7517	3.733	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CC3)(H)2	C(CCCH)(CCHH)(CH3)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CC3)(H)2	C(CCCH)(CCHH)(CH3)2	C(C[6a]C[6a]2)(CCHH)(O)	119.5920	0.000	1	119.5920	0.000	1	118.7165	1.533	2	117.7517	3.733	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	3:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CC3)(H)2	C(CCHH)(CCHN)(CF3)(CH3)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CC3)(H)2	C(CCHH)(CCHN)(CF3)(CH3)	C(C[6a]C[6a]2)(CCHH)(O)	117.8410	0.000	1	117.8410	0.000	1	118.7165	1.533	2	117.7517	3.733	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:C-4:O-2:	C(CC[5a]O)(CC3)(H)2	C(CCHH)(CH3)3	C(C[5a]C[5a]2)(CCHH)(OBa)	C(CC[5a]O)(CC3)(H)2	C(CCHH)(CH3)3	C(C[5a]C[5a]2)(CCHH)(OBa)	115.3120	0.000	1	115.3120	0.000	1	114.8167	0.302	3	115.6030	1.010	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:C-4:O-2:	C(CC[5a]O)(CC3)(H)2	C(CCHH)(CH3)3	C(C[5a]C[5a]2)(CCHH)(OCd)	C(CC[5a]O)(CC3)(H)2	C(CCHH)(CH3)3	C(C[5a]C[5a]2)(CCHH)(OCd)	114.9130	0.000	1	114.9130	0.000	1	114.8167	0.302	3	115.6030	1.010	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:C-4:O-2:	C(CC[5a]O)(CC3)(H)2	C(CCHH)(CH3)3	C(C[5a]C[5a]2)(CCHH)(OMo)	C(CC[5a]O)(CC3)(H)2	C(CCHH)(CH3)3	C(C[5a]C[5a]2)(CCHH)(OMo)	114.2250	0.000	1	114.2250	0.000	1	114.8167	0.302	3	115.6030	1.010	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	3:4:2:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CC3)(H)2	C(CCHH)(CH3)3	C(C[6a]C[6a]2)(CCHH)(NC)	C(CC[6a]N)(CC3)(H)2	C(CCHH)(CH3)3	C(C[6a]C[6a]2)(CCHH)(NC)	116.3893	0.606	3	116.3893	0.367	3	116.3893	0.367	3	115.6030	1.010	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[3,5]-4:C-4:O-1:	C(CC[3,5]O)(CC3)(H)2	C(CCHH)2(CH3)2	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	C(CC[3,5]O)(CC3)(H)2	C(CCHH)2(CH3)2	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	116.5390	0.000	1	116.5390	0.000	1	116.5390	0.000	1	115.3093	5.506	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[3]-4:C-4:O-1:	C(CC[3]O)(CC3)(H)2	C(CCHH)2(CH3)2	C(C[3]C[3,5]2H)(CCHH)(O)	C(CC[3]O)(CC3)(H)2	C(CCHH)2(CH3)2	C(C[3]C[3,5]2H)(CCHH)(O)	115.3570	0.000	1	115.3570	0.000	1	115.3570	0.000	1	115.3093	5.506	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5]-4:C-4:O-1:	C(CC[5]O)(CC3)(H)2	C(CCHH)2(CH3)2	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CC3)(H)2	C(CCHH)2(CH3)2	C(C[5]C[5]2H)(CCHH)(O)	114.7570	0.000	1	114.7570	0.000	1	115.0465	0.168	2	115.3093	5.506	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5]-4:C-4:O-1:	C(CC[5]O)(CC3)(H)2	C(CC[5]HH)(CCHH)(CH3)2	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CC3)(H)2	C(CC[5]HH)(CCHH)(CH3)2	C(C[5]C[5]2H)(CCHH)(O)	115.3360	0.000	1	115.3360	0.000	1	115.0465	0.168	2	115.3093	5.506	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6]-4:C-4:O-1:	C(CC[6]O)(CC3)(H)2	C(CCHH)(CCHO)(CH3)2	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6]O)(CC3)(H)2	C(CCHH)(CCHO)(CH3)2	C(C[6]C[6]2H)(CCHH)(O)	118.4990	0.000	1	118.4990	0.000	1	114.9335	25.426	2	115.3093	5.506	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:1:1:	4:4:4:4:	4:4:1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6]-4:C-4:O-1:	C(CC[6]O)(CC3)(H)2	C(CCHH)3(CH3)	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CC3)(H)2	C(CCHH)3(CH3)	C(C[6]C[6]2C)(CCHH)(O)	111.3680	0.000	1	111.3680	0.000	1	114.9335	25.426	2	115.3093	5.506	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	3:4:1:1:	3:4:1:	C-3:C-4:C-2:H-1:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CN)(H)	C(CC[6a]O)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CN)(H)	C(CC[6a]O)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	112.0420	0.000	1	112.0420	0.000	1	112.0420	0.000	1	112.0312	0.776	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	3:4:1:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(OH)(H)	C(CC[6a]O)(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHH)(OH)(H)	C(CC[6a]O)(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	112.5250	0.433	3	112.5250	0.188	3	112.5250	0.188	3	112.0312	0.776	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	3:4:1:1:	3:4:1:	C-3:C-4:O-2:H-1:	N-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHN)(OC)(H)	C(NC[6a]C)(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CHHN)(OC)(H)	C(NC[6a]C)(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	110.3740	0.000	1	110.3740	0.000	1	110.3740	0.000	1	112.0312	0.776	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	3:4:1:1:	3:4:1:	C-3:C-4:S-2:H-1:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(SC)(H)	C(CC[6a]O)(CCHS)(H)2	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(CCHH)(SC)(H)	C(CC[6a]O)(CCHS)(H)2	C(C[6a]C[6a]2)(CCHS)(O)	112.1960	0.000	1	112.1960	0.000	1	112.1960	0.000	1	112.0312	0.776	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	3:4:3:1:	3:4:1:	C-3:C-4:O-2:H-1:	N-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHN)(OH)(H)	C(NC[6a]H)(CCHO)(COO)(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHN)(OH)(H)	C(NC[6a]H)(CCHO)(COO)(H)	C(C[6a]C[6a]2)(CCHO)(O)	112.5230	0.000	1	112.5230	0.000	1	112.5230	0.000	1	112.5230	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	3:4:4:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(OSi)(H)	C(CN[5]O)(CCHO)(CF3)(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCCH)(OSi)(H)	C(CN[5]O)(CCHO)(CF3)(H)	C(C[6a]C[6a]2)(CCHO)(O)	114.1045	0.421	2	114.1045	0.177	2	114.1045	0.177	2	114.1045	0.177	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:1:1:1:	3:3:4:	C-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C(CC[6a]C[5])(CH3)(OH)(H)	C(CCHO)(H)3	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CCHO)	C(CC[6a]C[5])(CH3)(OH)(H)	C(CCHO)(H)3	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CCHO)	111.2390	1.245	2	111.2390	1.549	2	111.2390	1.549	2	111.2390	1.549	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:1:1:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(OC)(H)	C(CCHO)(H)3	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CH3)(OC)(H)	C(CCHO)(H)3	C(C[6a]C[6a]2)(CCHO)(O)	110.7108	0.270	4	110.7108	0.073	4	110.7108	0.073	4	111.0667	1.628	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:1:1:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(OC)(H)	C(CCHO)(H)3	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CH3)(OC)(H)	C(CCHO)(H)3	C(N[5]C[5]2)(CCHO)(O)	110.4830	0.000	1	110.4830	0.000	1	111.5960	2.478	2	111.0667	1.628	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:1:1:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(OH)(H)	C(CCHO)(H)3	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CH3)(OH)(H)	C(CCHO)(H)3	C(N[5]C[5]2)(CCHO)(O)	112.7090	0.000	1	112.7090	0.000	1	111.5960	2.478	2	111.0667	1.628	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:1:1:1:	3:4:1:	C-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(SC)(H)	C(CCHS)(H)3	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(CH3)(SC)(H)	C(CCHS)(H)3	C(C[6a]C[6a]2)(CCHS)(O)	108.7550	0.000	1	108.7550	0.000	1	108.7550	0.000	1	111.0667	1.628	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:1:1:1:	3:4:1:	C-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(SC)(H)	C(CCHS)(H)3	C(N[5]C[5]2)(CCHS)(O)	C(CN[5]O)(CH3)(SC)(H)	C(CCHS)(H)3	C(N[5]C[5]2)(CCHS)(O)	111.3450	0.000	1	111.3450	0.000	1	111.3450	0.000	1	111.0667	1.628	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:1:1:1:	3:4:1:	C-3:C-4:Se-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(SeC)(H)	C(CSeCH)(H)3	C(C[6a]C[6a]2)(CSeCH)(O)	C(CC[6a]O)(CH3)(SeC)(H)	C(CSeCH)(H)3	C(C[6a]C[6a]2)(CSeCH)(O)	112.2660	1.611	2	112.2660	2.595	2	112.2660	2.595	2	111.0667	1.628	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:1:1:1:	4:2:1:	C-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:N-2:Cl-1:	C(CClN)(CH3)(OC)(H)	C(CCHO)(H)3	C(CCHO)(NO)(Cl)	C(CClN)(CH3)(OC)(H)	C(CCHO)(H)3	C(CCHO)(NO)(Cl)	113.3280	0.000	1	113.3280	0.000	1	113.3280	0.000	1	113.3280	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:1:1:1:	4:4:1:	C-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CH3)(OC)(H)	C(CCHO)(H)3	C(C[6]C[6]2C)(CCHO)(O)	C(CC[6]O)(CH3)(OC)(H)	C(CCHO)(H)3	C(C[6]C[6]2C)(CCHO)(O)	111.6810	0.000	1	111.6810	0.000	1	111.6810	0.000	1	112.5775	1.607	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:1:1:1:	4:4:1:	C-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)(SC)(H)	C(CCHS)(H)3	C(C[5]C[5]2Fe)(CCHS)(O)	C(CC[5]O)(CH3)(SC)(H)	C(CCHS)(H)3	C(C[5]C[5]2Fe)(CCHS)(O)	113.4740	0.000	1	113.4740	0.000	1	113.4740	0.000	1	112.5775	1.607	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:2:1:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:O-2:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CHHO)(OC)(H)	C(CCHO)(OC)(H)2	C(C[5]C[5]O[5])(CCHO)(H)	C(CC[5]H)(CHHO)(OC)(H)	C(CCHO)(OC)(H)2	C(C[5]C[5]O[5])(CCHO)(H)	109.5570	0.000	1	109.5570	0.000	1	111.4575	7.224	2	111.4575	7.224	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:2:1:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:O-2:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CHHO)(OSi)(H)	C(CCHO)(OC)(H)2	C(C[5]C[5]O[5])(CCHO)(H)	C(CC[5]H)(CHHO)(OSi)(H)	C(CCHO)(OC)(H)2	C(C[5]C[5]O[5])(CCHO)(H)	113.3580	0.000	1	113.3580	0.000	1	111.4575	7.224	2	111.4575	7.224	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:3:1:1:	3:4:1:	C-3:C-4:N-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(NS)(H)	C(CCHN)(CCC)(H)2	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCHH)(NS)(H)	C(CCHN)(CCC)(H)2	C(C[6a]C[6a]2)(CCHN)(O)	108.7010	0.000	1	108.7010	0.000	1	108.7010	0.000	1	109.7083	3.809	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:3:1:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CCHH)(OH)(H)	C(CCHO)(CCH)(H)2	C(C[6]C[6]2)(CCHO)(H)	C(CC[6]H)(CCHH)(OH)(H)	C(CCHO)(CCH)(H)2	C(C[6]C[6]2)(CCHO)(H)	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1	109.7083	3.809	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:3:1:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(OC)(H)	C(CCHO)(COO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHH)(OC)(H)	C(CCHO)(COO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	112.2140	0.000	2	112.2140	0.000	2	110.3220	4.809	4	109.7083	3.809	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:3:1:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(OH)(H)	C(CCHO)(CCC)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHH)(OH)(H)	C(CCHO)(CCC)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	108.4300	0.331	2	108.4300	0.110	2	110.3220	4.809	4	109.7083	3.809	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:1:1:	3:4:1:	C-3:C-4:N-2:H-1:	C-4:C-4:H-1:H-1:	C[4]-3:C-4:H-1:	C(CC[4]H)(CCHH)(NN)(H)	C(CCHN)(CH3)(H)2	C(C[4]C[4]2)(CCHN)(H)	C(CC[4]H)(CCHH)(NN)(H)	C(CCHN)(CH3)(H)2	C(C[4]C[4]2)(CCHN)(H)	112.4360	0.000	1	112.4360	0.000	1	112.4360	0.000	1	111.0417	5.203	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:1:1:	3:4:1:	C-3:C-4:N-2:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(NC)(H)	C(CCHH)(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHH)(NC)(H)	C(CCHH)(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	109.3320	1.827	2	109.3320	3.339	2	109.4763	1.732	3	111.0417	5.203	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:1:1:	3:4:1:	C-3:C-4:N-2:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(NN)(H)	C(CCHN)(CC3)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHH)(NN)(H)	C(CCHN)(CC3)(H)2	C(N[5]C[5]2)(CCHN)(O)	109.7650	0.000	1	109.7650	0.000	1	109.4763	1.732	3	111.0417	5.203	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:1:1:	3:4:1:	C-3:C-4:N-2:H-1:	C-4:N-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CHHN)(NC)(H)	C(CCHN)(NCCH)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHN)(NC)(H)	C(CCHN)(NCCH)(H)2	C(N[5]C[5]2)(CCHN)(O)	110.2220	0.000	1	110.2220	0.000	1	110.2220	0.000	1	111.0417	5.203	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:1:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(OH)(H)	C(CCHO)(CHHN)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHH)(OH)(H)	C(CCHO)(CHHN)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	110.9470	0.000	1	110.9470	0.000	1	110.9470	0.000	1	111.0417	5.203	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:1:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(OC)(H)	C(CCCH)(CCHO)(H)2	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CCHH)(OC)(H)	C(CCCH)(CCHO)(H)2	C(N[5]C[5]2)(CCHO)(O)	115.2580	0.000	1	115.2580	0.000	1	115.2580	0.000	1	111.0417	5.203	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:1:1:	4:4:1:	C-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[5,6]-4:C-4:O-1:	C(CC[5,6]O)(CCHH)(OC)(H)	C(CCHO)2(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	C(CC[5,6]O)(CCHH)(OC)(H)	C(CCHO)2(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	115.4850	1.745	2	115.4850	3.046	2	115.4850	3.046	2	115.4850	3.046	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:2:1:	3:4:1:	C-3:C-4:N-2:H-1:	C-4:C-4:N-2:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHN)(NC)(H)	C(CClCC)(CCHN)(NS)(H)	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHN)(NC)(H)	C(CClCC)(CCHN)(NS)(H)	C(N[6]C[6]2)(CCHN)(O)	110.4880	0.000	1	110.4880	0.000	1	110.4880	0.000	1	111.6577	7.506	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:2:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHN)(OC)(H)	C(CCHN)(CCHO)(NN)(H)	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CCHN)(OC)(H)	C(CCHN)(CCHO)(NN)(H)	C(N[5]C[5]2)(CCHO)(O)	114.7880	0.000	1	114.7880	0.000	1	114.7880	0.000	1	111.6577	7.506	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:2:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHO)(OH)(H)	C(CC[6a]HH)(CCHO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHO)(OH)(H)	C(CC[6a]HH)(CCHO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	109.6970	0.000	1	109.6970	0.000	1	109.6970	0.000	1	111.6577	7.506	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:2:2:	3:4:1:	C-3:C-4:N-2:H-1:	C-4:C-4:C-2:O-2:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCO)(NN)(H)	C(CCHN)(CF3)(CC)(OH)	C(N[5]C[5,6a]C[5])(CCHN)(O)	C(CN[5]O)(CCCO)(NN)(H)	C(CCHN)(CF3)(CC)(OH)	C(N[5]C[5,6a]C[5])(CCHN)(O)	111.8980	1.674	2	111.8980	2.804	2	111.8980	2.804	2	111.8980	2.804	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:3:1:	3:4:1:	C-3:C-4:N-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(NN)(H)	C(CCHN)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCCH)(NN)(H)	C(CCHN)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	111.5170	0.000	1	111.5170	0.000	1	111.5170	0.000	1	109.3822	4.813	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:3:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHN)(OH)(H)	C(CCHO)(CH3)(NCC)(H)	C(C[5a]C[5a]O[5a])(CCHO)(O)	C(CC[5a]O)(CCHN)(OH)(H)	C(CCHO)(CH3)(NCC)(H)	C(C[5a]C[5a]O[5a])(CCHO)(O)	110.9000	0.000	1	110.9000	0.000	1	110.9000	0.000	1	109.3822	4.813	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:3:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHN)(OH)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CCHN)(OH)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(N[5]C[5]2)(CCHO)(O)	107.5560	0.953	2	107.5560	0.909	2	107.5560	0.909	2	109.3822	4.813	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:4:1:	3:4:1:	C-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[5,6]-3:C-4:O-1:	C(CC[5,6]O)(CCCH)(OC)(H)	C(CCHH)(CCHO)(CH3)(H)	C(C[5,6]C[5,5,6]C[5,6])(CCHO)(O)	C(CC[5,6]O)(CCCH)(OC)(H)	C(CCHH)(CCHO)(CH3)(H)	C(C[5,6]C[5,5,6]C[5,6])(CCHO)(O)	113.6905	0.565	2	113.6905	0.319	2	113.6905	0.319	2	113.6905	0.319	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:4:4:	3:3:4:	C-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-4:	N[5]-3:C-3:C-4:	C(CN[5]C)(CC3)(OH)(H)	C(CCHO)(CH3)3	C(N[5]C[5]N[5])(CC[6a]H)(CCHO)	C(CN[5]C)(CC3)(OH)(H)	C(CCHO)(CH3)3	C(N[5]C[5]N[5])(CC[6a]H)(CCHO)	114.8805	0.475	6	114.8805	0.226	6	114.8805	0.226	6	114.9064	0.188	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:4:4:	3:3:4:	C-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-4:	N[5a]-3:C-3:C-4:	C(CN[5a]C)(CC3)(OH)(H)	C(CCHO)(CH3)3	C(N[5a]C[5a]N[5a])(CC[6a]H)(CCHO)	C(CN[5a]C)(CC3)(OH)(H)	C(CCHO)(CH3)3	C(N[5a]C[5a]N[5a])(CC[6a]H)(CCHO)	114.9840	0.419	2	114.9840	0.175	2	114.9840	0.175	2	114.9064	0.188	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:1:	4:4:4:4:	3:4:1:	C-3:C-4:N-2:H-1:	C-4:C-4:C-4:C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(CC3)(NN)(H)	C(CCHH)3(CCHN)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CC3)(NN)(H)	C(CCHH)3(CCHN)	C(N[5]C[5]2)(CCHN)(O)	114.4470	0.000	1	114.4470	0.000	1	114.4470	0.000	1	114.4470	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:2:	4:1:1:1:	3:4:1:	C-3:C-4:C-2:O-2:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(CC)(OH)	C(CCCO)(H)3	C(N[5]C[5,6a]C[5])(CCCO)(O)	C(CN[5]O)(CH3)(CC)(OH)	C(CCCO)(H)3	C(N[5]C[5,6a]C[5])(CCCO)(O)	109.9095	0.339	2	109.9095	0.115	2	109.9095	0.115	2	109.9095	0.115	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:2:	4:1:1:1:	3:4:3:	C-3:C-4:C-2:C-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CH3)(CN)2	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(CCH)	C(CC[6a]C)(CH3)(CN)2	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(CCH)	111.5830	0.000	1	111.5830	0.000	1	111.5830	0.000	1	111.5830	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:2:	4:2:1:1:	3:4:1:	C-3:C-4:N-2:N-2:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHO)(NN)2	C(CCNN)(OC)(H)2	C(C[6a]C[6a]2)(CCNN)(O)	C(CC[6a]O)(CHHO)(NN)2	C(CCNN)(OC)(H)2	C(C[6a]C[6a]2)(CCNN)(O)	110.6740	0.000	1	110.6740	0.000	1	110.6740	0.000	1	110.6740	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:2:	4:3:1:1:	3:4:3:	C-3:C-4:C-2:C-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(CN)2	C(CC3)(CCH)(H)2	C(C[6a]C[6a]2)(CC3)(CCC)	C(CC[6a]C)(CCHH)(CN)2	C(CC3)(CCH)(H)2	C(C[6a]C[6a]2)(CC3)(CCC)	110.6800	0.000	1	110.6800	0.000	1	110.6800	0.000	1	110.6800	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:2:	4:4:1:1:	3:4:1:	C-3:C-4:C-2:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CN)(OC)	C(CC[6a]HH)(CCCO)(H)2	C(C[6a]C[6a]2)(CCCO)(O)	C(CC[6a]O)(CCHH)(CN)(OC)	C(CC[6a]HH)(CCCO)(H)2	C(C[6a]C[6a]2)(CCCO)(O)	109.2190	0.000	1	109.2190	0.000	1	109.2190	0.000	1	109.2190	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:3:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	C(CC[6a]CS)(OC)(O)	108.3280	0.000	1	108.3280	0.000	1	108.3280	0.000	1	108.6835	0.253	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:3:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(NC[6a]H)(H)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(NC[6a]H)(H)	C(CC[6a]CS)(OC)(O)	109.0390	0.000	1	109.0390	0.000	1	109.0390	0.000	1	108.6835	0.253	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:3:	3:4:3:1:	4:3:1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C(CC[6a]CS)(NC[6a]S)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C(CC[6a]CS)(NC[6a]S)(O)	108.3790	0.000	1	108.3790	0.000	1	108.3790	0.000	1	108.3790	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:2:3:	3:4:4:1:	4:2:1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(CCHH)(H)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(CCHH)(H)	C(CC[6a]CS)(OC)(O)	110.7500	0.000	1	110.7500	0.000	1	110.7500	0.000	1	110.7500	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	2:4:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	S-2:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CHHS)(NCH)(H)	C(SC[6a])(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHS)(NCH)(H)	C(SC[6a])(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	109.6900	0.000	1	109.6900	0.000	1	109.6900	0.000	1	109.6900	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	2:4:2:1:	3:3:4:	C-3:C-4:C-3:H-1:	O-2:C-4:O-2:H-1:	C[5a]-3:C-3:C-4:	C(CC[5a]C)(CHOO)(COO)(H)	C(OC[6a])(CCCH)(OC)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	C(CC[5a]C)(CHOO)(COO)(H)	C(OC[6a])(CCCH)(OC)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	115.0090	0.000	1	115.0090	0.000	1	115.0090	0.000	1	115.0090	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	2:4:2:1:	4:2:1:	C-3:C-4:C-3:H-1:	O-2:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[5a]C)(CHOO)(COO)(H)	C(OC[6a])(CCCH)(OC)(H)	C(CCCH)(OC)(O)	C(CC[5a]C)(CHOO)(COO)(H)	C(OC[6a])(CCCH)(OC)(H)	C(CCCH)(OC)(O)	107.1260	0.000	1	107.1260	0.000	1	107.1260	0.000	1	107.1260	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:3:4:1:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	110.7525	0.288	2	110.7525	0.083	2	110.7525	0.083	2	109.6483	5.803	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:3:4:1:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	N[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]H)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(N[5]C[5]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]H)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(N[5]C[5]2)(CC[6a]CH)(H)	106.0490	0.000	1	106.0490	0.000	1	106.0490	0.000	1	109.6483	5.803	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:3:4:1:	3:4:1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5]CH)(H)	C(C[6a]C[6a]2)(CN[5]CH)(O)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5]CH)(H)	C(C[6a]C[6a]2)(CN[5]CH)(O)	111.0390	0.000	1	111.0390	0.000	1	111.0390	0.000	1	109.6483	5.803	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:3:4:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5]CH)(H)	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5]CH)(H)	C(CN[5]CH)(OC)(O)	107.6190	0.000	1	107.6190	0.000	1	107.6190	0.000	1	107.6190	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CCO)(H)	C(CC[6a]O)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CCO)(H)	C(CC[6a]O)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	111.2380	0.000	1	111.2380	0.000	1	111.2380	0.000	1	110.0628	1.319	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	3:4:1:	C[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C(N[5]C[5,5,6]S[5])(CC[5a]CH)(O)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C(N[5]C[5,5,6]S[5])(CC[5a]CH)(O)	108.3630	0.000	1	108.3630	0.000	1	108.3630	0.000	1	110.0628	1.319	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:F-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	C(C[6a]C[6a]2)(CC[6a]CF)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	C(C[6a]C[6a]2)(CC[6a]CF)(O)	109.9790	0.297	2	109.9790	0.088	2	109.9790	0.088	2	110.0628	1.319	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	109.4180	0.000	1	109.4180	0.000	1	109.4180	0.000	1	110.0628	1.319	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	111.3250	0.000	1	111.3250	0.000	1	111.3250	0.000	1	110.0628	1.319	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	3:4:1:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]CH)(O)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]CH)(O)	111.6770	0.000	1	111.6770	0.000	1	111.6770	0.000	1	110.0628	1.319	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	3:4:1:	N[5a]-3:C-4:C-3:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CC[6a]O)(H)	C(N[5a]C[5a,6a]N[5a])(CN[5a]CH)(H)2	C(C[6a]C[6a]2)(CN[5a]CH)(O)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CC[6a]O)(H)	C(N[5a]C[5a,6a]N[5a])(CN[5a]CH)(H)2	C(C[6a]C[6a]2)(CN[5a]CH)(O)	109.2930	0.615	2	109.2930	0.378	2	109.2930	0.378	2	110.0628	1.319	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:1:1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(CN[5]CH)(O)2	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(CN[5]CH)(O)2	113.5745	3.109	2	113.5745	9.667	2	113.5745	9.667	2	113.5702	2.132	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:1:1:	N[6]-3:C-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	C(C[5]C[5]N[5])(CN[6]CH)(H)2	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	C(C[5]C[5]N[5])(CN[6]CH)(H)2	C(CN[6]CH)(O)2	113.9344	1.073	9	113.9344	1.152	9	113.9344	1.152	9	113.5702	2.132	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:1:1:	N[6]-3:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(CN[6]CH)(H)2	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(CN[6]CH)(H)2	C(CN[6]CH)(O)2	111.9270	0.328	2	111.9270	0.108	2	111.9270	0.108	2	113.5702	2.132	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(CC[5a]CH)(H)2	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(CC[5a]CH)(H)2	C(CC[5a]CH)(OC)(O)	110.4965	1.471	2	110.4965	2.165	2	110.4965	2.165	2	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C(CC[5a]CH)(OC)(O)	109.2013	1.733	3	109.2013	3.003	3	109.2013	3.003	3	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	C[6]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6]N[5,6]C[6])(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(CC[6]CH)(OC)(O)	C(C[6]N[5,6]C[6])(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(CC[6]CH)(OC)(O)	112.5430	0.000	1	112.5430	0.000	1	112.5430	0.000	1	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	B[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CB[5]HH)(COO)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CB[5]HH)(COO)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(OH)(O)	111.3950	0.000	1	111.3950	0.000	1	111.3950	0.000	1	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C(C[6]C[5,6]C[6])(CC[6a]CH)(H)2	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C(C[6]C[5,6]C[6])(CC[6a]CH)(H)2	C(CC[6a]CH)(OC)(O)	109.6830	0.052	2	109.6830	0.003	2	109.6830	0.003	2	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(OC)(O)	111.9655	3.052	4	111.9655	9.314	4	111.5617	7.468	6	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(OH)(O)	110.7540	2.728	2	110.7540	7.442	2	111.5617	7.468	6	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CN[5]HH)(COO)(H)	C(N[5]C[5]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(OC[5])(O)	C(C[6a]C[6a]2)(CN[5]HH)(COO)(H)	C(N[5]C[5]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(OC[5])(O)	109.5890	0.000	1	109.5890	0.000	1	109.5890	0.000	1	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CC[5a]HH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CN[5]CH)(H)2	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CC[5a]HH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CN[5]CH)(H)2	C(CN[5]CH)(OH)(O)	116.4200	0.000	1	116.4200	0.000	1	116.4200	0.000	1	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(CN[5]CH)(OC)(O)	112.5440	1.818	6	112.5440	3.304	6	112.1860	2.599	13	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(CN[5]CH)(OH)(O)	111.8791	1.485	7	111.8791	2.206	7	112.1860	2.599	13	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(CN[5a]CH)(OH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(CN[5a]CH)(OH)(O)	113.1850	0.000	1	113.1850	0.000	1	113.1850	0.000	1	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	C(C[5]C[5]N[5])(CN[6]CH)(H)2	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	C(C[5]C[5]N[5])(CN[6]CH)(H)2	C(CN[6]CH)(OH)(O)	113.3905	1.189	8	113.3905	1.414	8	113.3905	1.414	8	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[6]B[6]C[6])(CC[5a]HH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CN[6]CH)(H)2	C(CN[6]CH)(OH)(O)	C(N[6]B[6]C[6])(CC[5a]HH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CN[6]CH)(H)2	C(CN[6]CH)(OH)(O)	111.9110	0.000	1	111.9110	0.000	1	111.5770	0.223	2	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CN[6]CH)(H)2	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CN[6]CH)(H)2	C(CN[6]CH)(OC)(O)	111.2430	0.000	1	111.2430	0.000	1	111.5770	0.223	2	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(CN[6]CH)(OC)(O)	110.6575	0.771	2	110.6575	0.595	2	110.6575	0.595	2	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[6a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[6a]C[6a]2)(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(CN[6a]CH)(H)2	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(CN[6a]CH)(H)2	C(CN[6a]CH)(OC)(O)	111.8125	1.216	2	111.8125	1.477	2	111.8125	1.477	2	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[6a]CH)(H)2	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[6a]CH)(H)2	C(CN[6a]CH)(OC)(O)	112.6745	0.170	2	112.6745	0.029	2	112.6745	0.029	2	111.9032	3.841	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:2:2:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-2:	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(CN[5]CH)(ORh)2	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(CN[5]CH)(ORh)2	112.8828	0.266	4	112.8828	0.071	4	112.8828	0.071	4	112.8828	0.071	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	B[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CB[5]HH)(CCH)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CB[5]HH)(CCH)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(CHH)(H)	111.4755	2.997	2	111.4755	8.985	2	111.4755	8.985	2	112.2030	7.570	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	B[5]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CB[5]HH)(CNO)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CB[5]HH)(CNO)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(NC[6a]H)(O)	109.3970	0.352	2	109.3970	0.124	2	109.3970	0.124	2	112.2030	7.570	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(CFF)(H)	C(C[6a]C[6a]2)(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(CFF)(H)	110.5330	0.000	1	110.5330	0.000	1	110.5330	0.000	1	112.2030	7.570	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-4:F-1:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CC[6a]FH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(F)(H)	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CC[6a]FH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(F)(H)	C(CN[5]CH)(NCH)(O)	116.7690	1.205	2	116.7690	1.452	2	116.7690	1.452	2	112.2030	7.570	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(CN[5]CH)(NCC)(O)	C(N[5]C[5]2)(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(CN[5]CH)(NCC)(O)	109.1940	0.000	1	109.1940	0.000	1	109.1940	0.000	1	112.2030	7.570	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(N[5]C[5,6a]C[5])(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CN[5]CH)(H)2	C(CN[5]CH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CN[5]CH)(H)2	C(CN[5]CH)(CHH)(H)	114.0367	1.428	6	114.0367	2.038	6	114.0367	2.038	6	112.2030	7.570	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:1:	N[5a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(N[5a]C[5a]N[5a])(CC[5a]HH)(CNO)(H)	C(C[5a]C[5a,6a]C[5a])(CN[5a]CH)(H)2	C(CN[5a]CH)(NCH)(O)	C(N[5a]C[5a]N[5a])(CC[5a]HH)(CNO)(H)	C(C[5a]C[5a,6a]C[5a])(CN[5a]CH)(H)2	C(CN[5a]CH)(NCH)(O)	112.5795	2.993	2	112.5795	8.959	2	112.5795	8.959	2	112.2030	7.570	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:1:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(N[5a]C[5a]2)(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(CN[5a]CH)(NCH)(O)	C(N[5a]C[5a]2)(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(CN[5a]CH)(NCH)(O)	111.1525	3.318	2	111.1525	11.012	2	110.6293	6.327	3	112.2030	7.570	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:1:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(CN[5a]CH)(NCH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(CN[5a]CH)(NCH)(O)	109.5830	0.000	1	109.5830	0.000	1	110.6293	6.327	3	112.2030	7.570	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:1:	N[6]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(CN[6]CH)(NCH)(O)	112.1412	2.316	4	112.1412	5.365	4	111.3192	7.402	5	112.2030	7.570	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:1:	N[6]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(N[6]C[6]N[6])(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]N[6])(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(CN[6]CH)(NCH)(O)	108.0310	0.000	1	108.0310	0.000	1	111.3192	7.402	5	112.2030	7.570	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(CC[6a]CH)(CHH)(COO)	110.6190	0.000	1	110.6190	0.000	1	111.7037	2.057	3	111.3376	1.381	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C(CC[6a]CH)(CHH)(COO)	112.2460	1.533	2	112.2460	2.350	2	111.7037	2.057	3	111.3376	1.381	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)2	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)2	C(CC[6a]CH)(CHH)(COO)	111.2380	0.000	1	111.2380	0.000	1	111.2380	0.000	1	111.3376	1.381	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	C(N[5a]N[5a]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	C(N[5a]N[5a]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(CHH)(COO)	110.3390	0.000	1	110.3390	0.000	1	110.3390	0.000	1	111.3376	1.381	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:4:1:	C-3:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]O)(CCHH)(CCO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(CH3)(O)	C(CC[6a]O)(CCHH)(CCO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(CH3)(O)	108.7960	0.000	1	108.7960	0.000	1	108.7960	0.000	1	110.0725	3.259	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:4:1:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(CN[5a]CH)(CC3)(O)	111.3490	0.000	1	111.3490	0.000	1	111.3490	0.000	1	110.0725	3.259	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:4:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(CH3)(CHH)	110.7820	0.000	1	110.7820	0.000	1	110.7820	0.000	1	111.9385	2.675	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:1:1:	4:4:3:	N-3:C-4:C-3:H-1:	N-3:C-4:H-1:H-1:	C-4:C-4:C-3:	C(NC[6a]H)(CHHN)(CCC)(H)	C(NC[6a]C)(CCHN)(H)2	C(CCHN)(CH3)(CHH)	C(NC[6a]H)(CHHN)(CCC)(H)	C(NC[6a]C)(CCHN)(H)2	C(CCHN)(CH3)(CHH)	113.0950	0.000	1	113.0950	0.000	1	113.0950	0.000	1	111.9385	2.675	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	3:3:4:	C-3:C-4:C-3:H-1:	N-3:C-4:O-2:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CHNO)(COO)(H)	C(NC[6a]S)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	C(CC[6a]C)(CHNO)(COO)(H)	C(NC[6a]S)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	114.6260	0.000	1	114.6260	0.000	1	114.6260	0.000	1	114.6260	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NS)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NS)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	110.6750	0.000	1	110.6750	0.000	1	110.6750	0.000	1	110.6750	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:2:1:	C-3:C-4:C-3:H-1:	N-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]C)(CHNO)(COO)(H)	C(NC[6a]S)(CCCH)(OC)(H)	C(CCCH)(OC)(O)	C(CC[6a]C)(CHNO)(COO)(H)	C(NC[6a]S)(CCCH)(OC)(H)	C(CCCH)(OC)(O)	109.1220	0.000	1	109.1220	0.000	1	109.1220	0.000	1	109.8616	0.425	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-2:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(CC[6a]CH)(CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(CC[6a]CH)(CC)(H)	110.6610	0.000	1	110.6610	0.000	1	110.6610	0.000	1	109.8616	0.425	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C(CC[6a]CH)(OC)(O)	109.8760	0.000	1	109.8760	0.000	1	110.1025	0.103	2	109.8616	0.425	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(CC[6a]CH)(OH)(O)	110.3290	0.000	1	110.3290	0.000	1	110.1025	0.103	2	109.8616	0.425	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(NC[6a]H)(CCHO)(COO)(H)	C(CC[6a]O)(CCHN)(OH)(H)	C(CCHN)(OC)(O)	C(NC[6a]H)(CCHO)(COO)(H)	C(CC[6a]O)(CCHN)(OH)(H)	C(CCHN)(OC)(O)	109.3200	0.000	1	109.3200	0.000	1	109.3200	0.000	1	109.8616	0.425	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[5]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	C(C[5]C[5]2)(CC[6a]CH)(OC)(H)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	C(C[5]C[5]2)(CC[6a]CH)(OC)(H)	C(CC[6a]CH)(CCH)(H)	110.6190	0.000	1	110.6190	0.000	1	110.6190	0.000	1	110.1744	6.159	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]HO)(CCH)(H)	C(C[6]C[6]2)(CC[6a]CH)(OC)(H)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6]HO)(CCH)(H)	C(C[6]C[6]2)(CC[6a]CH)(OC)(H)	C(CC[6a]CH)(CCH)(H)	109.2355	0.466	2	109.2355	0.217	2	109.2355	0.217	2	110.1744	6.159	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN)(H)	C(CC[6a]CH)(CHH)(H)	109.4790	0.000	1	109.4790	0.000	1	109.4790	0.000	1	110.1744	6.159	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NN)(H)	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NN)(H)	C(CC[6a]CH)(CCN)(H)	113.8780	0.000	1	113.8780	0.000	1	112.4115	4.301	2	110.1744	6.159	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NS)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NS)(H)	C(CC[6a]CH)(CHH)(H)	110.9450	0.000	1	110.9450	0.000	1	112.4115	4.301	2	110.1744	6.159	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	110.0490	0.000	1	110.0490	0.000	1	111.4070	3.688	2	110.1744	6.159	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(CC[6a]CH)(CHH)(H)	112.7650	0.000	1	112.7650	0.000	1	111.4070	3.688	2	110.1744	6.159	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C(CC[6a]CH)(NCO)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C(CC[6a]CH)(NCO)(H)	106.5450	0.000	2	106.5450	0.000	2	106.5450	0.000	2	110.1744	6.159	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(CC[6a]CH)(NCC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(CC[6a]CH)(NCC)(O)	108.6870	0.000	1	108.6870	0.000	1	108.6870	0.000	1	110.1744	6.159	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(OC[6a])(H)	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(OC[6a])(H)	C(CN[5]CH)(NCH)(O)	114.1100	0.000	1	114.1100	0.000	1	114.1100	0.000	1	110.1744	6.159	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:3:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:S-2:C-3:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(CC[6a]CH)(OC)(O)	113.3210	0.000	1	113.3210	0.000	1	113.3210	0.000	1	113.3210	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:2:3:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:S-2:C-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C(CC[6a]CH)(CHH)(H)	110.5800	0.000	1	110.5800	0.000	1	110.5800	0.000	1	110.5800	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(COO)(H)	C(CC[6a]O)(CCCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(COO)(H)	C(CC[6a]O)(CCCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	111.2202	2.168	8	111.2202	4.699	8	111.2202	4.699	8	110.3879	4.861	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C(C[5]N[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C(C[5]N[5]2)(CC[6a]CH)(O)	107.9720	0.000	1	107.9720	0.000	1	107.9720	0.000	1	110.3879	4.861	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	109.5373	0.943	3	109.5373	0.890	3	109.5373	0.890	3	110.3879	4.861	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	112.1450	0.000	1	112.1450	0.000	1	112.1450	0.000	1	110.3879	4.861	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	3:4:1:	N-3:C-4:C-3:H-1:	N-3:C-4:C-3:H-1:	N-3:C-4:H-1:	C(NC[6a]Al)(CCHN)(CHN)(H)	C(NC[6a]Al)(CCHN)(CHN)(H)	C(NC[6a]Al)(CCHN)(H)	C(NC[6a]Al)(CCHN)(CHN)(H)	C(NC[6a]Al)(CCHN)(CHN)(H)	C(NC[6a]Al)(CCHN)(H)	106.9400	0.000	1	106.9400	0.000	1	106.9400	0.000	1	110.3879	4.861	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:2:1:	C-3:C-4:C-3:H-1:	C-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]O)(CCCH)(COO)(H)	C(CC[6a]O)(CCCH)(COO)(H)	C(CCCH)(OC)(O)	C(CC[6a]O)(CCCH)(COO)(H)	C(CC[6a]O)(CCCH)(COO)(H)	C(CCCH)(OC)(O)	111.4234	3.411	8	111.4234	11.633	8	111.4234	11.633	8	111.0130	5.189	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:2:1:	C[5a]-3:C-4:C-3:F-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C(CC[5a]CF)(OC)(O)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C(CC[5a]CF)(OC)(O)	112.6670	1.984	2	112.6670	3.937	2	112.6670	3.937	2	111.0130	5.189	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(CC[6a]CH)(OC)(O)	109.5770	0.000	1	109.5770	0.000	1	110.9309	2.031	7	111.0130	5.189	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(CC[6a]CH)(OC)(O)	110.8570	0.255	2	110.8570	0.065	2	110.9309	2.031	7	111.0130	5.189	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(CC[6a]CH)(OH)(O)	111.3063	1.799	4	111.3063	3.238	4	110.9309	2.031	7	111.0130	5.189	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCC)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCC)(H)	C(CC[6a]CH)(OH)(O)	110.1120	0.000	1	110.1120	0.000	1	109.8003	1.718	3	111.0130	5.189	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(CC[6a]CH)(OC)(O)	108.3620	0.000	1	108.3620	0.000	1	109.8003	1.718	3	111.0130	5.189	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(CC[6a]CH)(OC)(O)	110.9270	0.000	1	110.9270	0.000	1	109.8003	1.718	3	111.0130	5.189	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C(CC[6a]CH)(OC)(O)	110.2203	0.076	3	110.2203	0.006	3	110.2203	0.006	3	111.0130	5.189	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C(CC[5a]CH)(NCC)(O)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C(CC[5a]CH)(NCC)(O)	108.8730	0.615	2	108.8730	0.378	2	108.8730	0.378	2	110.5559	2.228	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:C-3:F-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	C(CC[6a]CH)(CHH)(H)	109.8405	0.564	2	109.8405	0.318	2	109.8405	0.318	2	110.5559	2.228	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C(CC[6a]CH)(CHH)(H)	110.1000	2.257	2	110.1000	5.094	2	110.1000	5.094	2	110.5559	2.228	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(CC[6a]CH)(CCoC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(CC[6a]CH)(CCoC)(H)	109.4510	0.546	2	109.4510	0.298	2	109.4510	0.298	2	110.5559	2.228	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:F-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(CC[6a]CH)(CHH)(F)	111.4800	0.641	2	111.4800	0.410	2	111.4800	0.410	2	110.5559	2.228	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(CC[6a]CH)(CHH)(H)	111.3750	2.027	4	111.3750	4.109	4	111.3750	4.109	4	110.5559	2.228	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C(CN[5]CH)(NC[6a]H)(O)	111.4870	0.382	3	111.4870	0.146	3	111.4870	0.146	3	110.5559	2.228	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(CC[6a]CH)(CC[6a]H)(CCC)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(CC[6a]CH)(CC[6a]H)(CCC)	107.6430	1.286	2	107.6430	1.653	2	109.2087	8.180	3	109.9175	7.463	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(CC[6a]CH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(CC[6a]CH)(CC[6a]H)(COO)	112.3400	0.000	1	112.3400	0.000	1	109.2087	8.180	3	109.9175	7.463	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C(CC[6a]CH)(CHH)(NOO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C(CC[6a]CH)(CHH)(NOO)	112.0440	0.000	1	112.0440	0.000	1	112.0440	0.000	1	109.9175	7.463	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C(CC[6a]CH)(CCN)(H)	110.7770	0.000	1	110.7770	0.000	1	112.0750	7.330	3	112.0750	7.330	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C(CC[6a]CH)(CCO)(H)	115.1870	0.000	1	115.1870	0.000	1	112.0750	7.330	3	112.0750	7.330	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(CC[6a]CH)(CHH)(H)	110.2610	0.000	1	110.2610	0.000	1	112.0750	7.330	3	112.0750	7.330	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:3:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:N-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	C(CC[6a]CH)(CHH)(H)	110.7100	0.000	1	110.7100	0.000	1	110.7100	0.000	1	110.7100	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	N[6]-3:C-4:C-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	C(CC[6a]CH)(CHH)(H)	115.0000	0.000	1	115.0000	0.000	1	115.0000	0.000	1	115.0000	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:1:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	109.4130	0.000	1	109.4130	0.000	1	109.4130	0.000	1	109.4130	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:1:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(CC[6a]CH)(H)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(CC[6a]CH)(H)(O)	111.1410	0.000	1	111.1410	0.000	1	111.1410	0.000	1	111.1410	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(OC)(O)	109.8385	0.803	2	109.8385	0.644	2	110.1613	0.635	3	110.1613	0.635	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(OH)(O)	110.8070	0.000	1	110.8070	0.000	1	110.1613	0.635	3	110.1613	0.635	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:1:	4:2:2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:N-2:O-2:	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(CC[6a]CH)(NS)(OC)	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(CC[6a]CH)(NS)(OC)	109.3840	0.000	1	109.3840	0.000	1	109.3840	0.000	1	109.3840	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CHH)(H)	110.7980	0.000	1	110.7980	0.000	1	110.7980	0.000	1	111.0943	2.870	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(CCCH)(H)	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(CCCH)(H)	C(CN[5]CH)(NC[6a]H)(O)	109.0040	0.000	1	109.0040	0.000	1	111.1930	4.246	3	111.0943	2.870	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(CCHH)(H)	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(CCHH)(H)	C(CN[5]CH)(NC[6a]H)(O)	112.2875	1.142	2	112.2875	1.304	2	111.1930	4.246	3	111.0943	2.870	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C(C[5a]N[5a]O[5a])(CC[6a]CH)(CH3)(H)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C(C[5a]N[5a]O[5a])(CC[6a]CH)(CH3)(H)	C(CC[6a]CH)(CHH)(COO)	112.9500	0.000	1	112.9500	0.000	1	112.9500	0.000	1	112.9640	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6]-3:C-4:C-4:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[6]CH)(CCC)(H)	C(C[6]C[5a,6]2)(CC[6a]CH)(CH3)(H)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[6]CH)(CCC)(H)	C(C[6]C[5a,6]2)(CC[6a]CH)(CH3)(H)	C(CC[6a]CH)(CHH)(COO)	112.9780	0.000	1	112.9780	0.000	1	112.9780	0.000	1	112.9640	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:1:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(H)	C(CC[6a]CH)2(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(H)	C(CC[6a]CH)2(O)	110.7720	0.563	2	110.7720	0.317	2	111.7047	2.768	3	112.1124	1.705	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:1:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CH3)(O)	113.5700	0.000	1	113.5700	0.000	1	111.7047	2.768	3	112.1124	1.705	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:1:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[3]-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[3]C[3]2H)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[3]C[3]2H)(CC[6a]CH)(O)	112.7240	0.197	2	112.7240	0.039	2	112.7240	0.039	2	112.1124	1.705	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:2:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(OH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(OH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	114.5187	3.636	3	114.5187	13.223	3	114.5187	13.223	3	114.5187	13.223	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]CO)(CCH)(H)	C(C[6]C[6]2)(CC[6a]CH)(CF3)(OH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6]CO)(CCH)(H)	C(C[6]C[6]2)(CC[6a]CH)(CF3)(OH)	C(CC[6a]CH)(CHH)(H)	110.3120	0.000	1	110.3120	0.000	1	110.3120	0.000	1	111.6876	4.543	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:F-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(CC[6a]CH)(CHH)(F)	114.5430	0.000	1	114.5430	0.000	1	114.5430	0.000	1	111.6876	4.543	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CBrHH)(OH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CBrHH)(OH)	C(CC[6a]CH)(CHH)(H)	112.4310	0.000	1	112.4310	0.000	1	111.4038	3.823	4	111.6876	4.543	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(OH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(OH)	C(CC[6a]CH)(CHH)(H)	110.2320	0.000	1	110.2320	0.000	1	111.4038	3.823	4	111.6876	4.543	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(CC[6a]CH)(CHH)(H)	113.6010	0.000	1	113.6010	0.000	1	111.4038	3.823	4	111.6876	4.543	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OH)	C(CC[6a]CH)(CHH)(H)	109.3510	0.000	1	109.3510	0.000	1	111.4038	3.823	4	111.6876	4.543	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCFF)(OH)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCFF)(OH)	C(CC[6a]CH)(NCH)(O)	113.1020	0.656	2	113.1020	0.431	2	111.5727	7.232	3	111.6876	4.543	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C(CC[6a]CH)(NCS)(O)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C(CC[6a]CH)(NCS)(O)	108.5140	0.000	1	108.5140	0.000	1	111.5727	7.232	3	111.6876	4.543	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	3:4:4:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]CH)(CCHH)(CHHO)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]CH)(CCHH)(CHHO)	C(CC[6a]CH)(CHH)(H)	115.4610	0.000	1	115.4610	0.000	1	115.4610	0.000	1	115.4610	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	2:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CC[6a]O)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[6a])(CCCH)(O)	C(CC[6a]O)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[6a])(CCCH)(O)	110.6420	0.000	1	110.6420	0.000	1	110.6420	0.000	1	110.7727	1.274	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	2:4:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(OC[5,5,6])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(OC[5,5,6])(CC[6a]CH)(O)	110.8380	1.588	2	110.8380	2.522	2	110.8380	2.522	2	110.7727	1.274	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	2:4:3:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:C-3:	C(CN[5]O)(CH3)(CCN)(H)	C(CCCH)(H)3	C(NC[6a])(CCCH)(CCH)	C(CN[5]O)(CH3)(CCN)(H)	C(CCCH)(H)3	C(NC[6a])(CCCH)(CCH)	111.6415	0.272	2	111.6415	0.074	2	111.6415	0.074	2	111.6415	0.074	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	C(CC[6a]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	113.1680	1.387	3	113.1680	1.924	3	113.1680	1.924	3	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(H)3	C(C[5]C[5]2)(CCCH)(H)	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(H)3	C(C[5]C[5]2)(CCCH)(H)	110.1865	1.194	2	110.1865	1.426	2	111.0987	2.046	6	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(H)3	C(C[5]C[5]O[5])(CCCH)(H)	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(H)3	C(C[5]C[5]O[5])(CCCH)(H)	110.9165	2.163	2	110.9165	4.679	2	111.0987	2.046	6	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)(COO)(H)	C(CCCH)(H)3	C(C[5]N[5]2)(CCCH)(H)	C(CC[5]H)(CH3)(COO)(H)	C(CCCH)(H)3	C(C[5]N[5]2)(CCCH)(H)	112.1930	0.000	2	112.1930	0.000	2	111.0987	2.046	6	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	110.7397	0.653	3	110.7397	0.426	3	111.0050	0.566	4	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(COO)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CH3)(COO)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	111.8010	0.000	1	111.8010	0.000	1	111.0050	0.566	4	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(N[5]C[5,5,6]S[5])(CCCH)(O)	107.1140	0.000	1	107.1140	0.000	1	109.2767	2.089	4	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(CCN)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CH3)(CCN)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	109.9760	0.168	2	109.9760	0.028	2	109.2767	2.089	4	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(CCO)(H)	C(CCCH)(H)3	C(N[5]C[5,5]C[5])(CCCH)(O)	C(CN[5]O)(CH3)(CCO)(H)	C(CCCH)(H)3	C(N[5]C[5,5]C[5])(CCCH)(O)	110.0410	0.000	1	110.0410	0.000	1	109.2767	2.089	4	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)(NCH)(H)	C(CCHN)(H)3	C(C[5]C[5]2)(CCHN)(H)	C(CC[5]H)(CH3)(NCH)(H)	C(CCHN)(H)3	C(C[5]C[5]2)(CCHN)(H)	112.0590	0.000	1	112.0590	0.000	1	112.0590	0.000	1	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C(CC[5]O)(CH3)(NCH)(H)	C(CCHN)(H)3	C(C[5]C[5]2)(CCHN)(O)	C(CC[5]O)(CH3)(NCH)(H)	C(CCHN)(H)3	C(C[5]C[5]2)(CCHN)(O)	109.6550	0.508	2	109.6550	0.258	2	109.6550	0.258	2	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(NCH)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CH3)(NCH)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(O)	109.2187	0.276	3	109.2187	0.076	3	109.2187	0.076	3	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	N[4]-3:C-4:O-1:	C(CN[4]O)(CH3)(NCH)(H)	C(CCHN)(H)3	C(N[4]C[4]2)(CCHN)(O)	C(CN[4]O)(CH3)(NCH)(H)	C(CCHN)(H)3	C(N[4]C[4]2)(CCHN)(O)	110.8940	0.000	1	110.8940	0.000	1	110.8940	0.000	1	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(NCH)(H)	C(CCHN)(H)3	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CH3)(NCH)(H)	C(CCHN)(H)3	C(N[5]C[5]2)(CCHN)(O)	110.0528	2.121	30	110.0528	4.497	30	110.0201	4.381	31	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(NHS)(H)	C(CCHN)(H)3	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CH3)(NHS)(H)	C(CCHN)(H)3	C(N[5]C[5]2)(CCHN)(O)	109.0390	0.000	1	109.0390	0.000	1	110.0201	4.381	31	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:C-4:S-1:	C(CN[5a]S)(CH3)(NCH)(H)	C(CCHN)(H)3	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	C(CN[5a]S)(CH3)(NCH)(H)	C(CCHN)(H)3	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	110.7330	0.000	1	110.7330	0.000	1	110.7330	0.000	1	110.3303	3.616	56	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:2:	C-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:C-2:	C(CC[6a]C)(CH3)(NSS)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(CC)	C(CC[6a]C)(CH3)(NSS)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(CC)	113.6120	0.000	1	113.6120	0.000	1	113.6120	0.000	1	113.6120	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	3:4:4:	O-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(OZn2)(CH3)(CCN)(H)	C(CCHO)(H)3	C(NC[6a]Zn)(CCHO)(CH3)	C(OZn2)(CH3)(CCN)(H)	C(CCHO)(H)3	C(NC[6a]Zn)(CCHO)(CH3)	108.5750	0.000	1	108.5750	0.000	1	108.5750	0.000	1	108.5750	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:1:1:	C[6]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(C[6]C[6]2)(CH3)(CHH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(H)2	C(C[6]C[6]2)(CH3)(CHH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(H)2	109.7795	0.598	2	109.7795	0.357	2	109.7795	0.357	2	111.2592	15.505	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(H)2	112.5857	5.324	16	112.5857	28.341	16	112.5857	28.341	16	111.2592	15.505	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(O)2	109.5895	1.815	13	109.5895	3.294	13	109.5895	3.294	13	111.2592	15.505	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:1:1:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(NC[5]H)(CH3)(CHH)(H)	C(CCHN)(H)3	C(CCHN)(H)2	C(NC[5]H)(CH3)(CHH)(H)	C(CCHN)(H)3	C(CCHN)(H)2	114.0890	0.000	1	114.0890	0.000	1	113.0845	2.018	2	111.2592	15.505	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:1:1:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(NP[4]C)(CH3)(CHH)(H)	C(CCHN)(H)3	C(CCHN)(H)2	C(NP[4]C)(CH3)(CHH)(H)	C(CCHN)(H)3	C(CCHN)(H)2	112.0800	0.000	1	112.0800	0.000	1	113.0845	2.018	2	111.2592	15.505	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:1:1:	N[5]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(N[5]C[5]2)(CH3)(CHH)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(H)2	C(N[5]C[5]2)(CH3)(CHH)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(H)2	111.2035	0.465	2	111.2035	0.216	2	111.2035	0.216	2	111.2592	15.505	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:1:1:	P-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(PC[6]C)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	C(PC[6]C)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	111.1620	0.000	1	111.1620	0.000	1	111.1620	0.000	1	111.2592	15.505	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]H)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CC[5]H)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	110.8840	0.000	2	110.8840	0.000	2	110.1373	1.673	3	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]O)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CC[6]O)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	108.6440	0.000	1	108.6440	0.000	1	110.1373	1.673	3	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C(CC[5a]CH)(H)3	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C(CC[5a]CH)(H)3	C(CC[5a]CH)(OC)(O)	114.0605	3.128	2	114.0605	9.781	2	112.9400	8.657	3	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C(CC[5a]CH)(H)3	C(CC[5a]CH)(OH)(O)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C(CC[5a]CH)(H)3	C(CC[5a]CH)(OH)(O)	110.6990	0.000	1	110.6990	0.000	1	112.9400	8.657	3	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6]-3:C-4:C-3:H-1:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(C[6]C[6]2)(CF3)(COO)(H)	C(CC[6]CH)(F)3	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(CF3)(COO)(H)	C(CC[6]CH)(F)3	C(CC[6]CH)(OC)(O)	110.1440	0.000	1	110.1440	0.000	1	110.1440	0.000	1	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:F-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(F)	C(CC[6a]CF)(H)3	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(F)	C(CC[6a]CF)(H)3	C(CC[6a]CF)(OC)(O)	112.8690	0.000	1	112.8690	0.000	1	112.8690	0.000	1	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(H)	C(CC[6a]CH)(F)3	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(H)	C(CC[6a]CH)(F)3	C(CC[6a]CH)(OC)(O)	111.1610	0.000	1	111.1610	0.000	1	111.1610	0.000	1	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-2:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NC)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NC)(O)	109.9360	0.000	1	109.9360	0.000	1	109.9275	0.000	2	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-2:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NN)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NN)(O)	109.9190	0.000	1	109.9190	0.000	1	109.9275	0.000	2	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]N[6a])(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a,6a]N[6a])(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OC)(O)	110.6585	0.943	2	110.6585	0.888	2	111.0231	1.737	98	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OC)(O)	110.8276	0.721	14	110.8276	0.521	14	111.0231	1.737	98	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OC[5,6])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OC[5,6])(O)	110.6100	0.000	1	110.6100	0.000	1	111.0231	1.737	98	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OC[6])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OC[6])(O)	110.2900	0.086	2	110.2900	0.007	2	111.0231	1.737	98	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OC[6a])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OC[6a])(O)	110.7880	0.000	1	110.7880	0.000	1	111.0231	1.737	98	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OCo)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OCo)(O)	112.6630	0.677	2	112.6630	0.459	2	111.0231	1.737	98	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OCu)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OCu)(O)	111.5583	1.670	6	111.5583	2.788	6	111.0231	1.737	98	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OH)(O)	110.8337	1.356	61	110.8337	1.839	61	111.0231	1.737	98	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(ONi)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(ONi)(O)	112.4730	0.472	4	112.4730	0.223	4	111.0231	1.737	98	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(ORe)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(ORe)(O)	112.7320	0.000	1	112.7320	0.000	1	111.0231	1.737	98	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OZn)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(OZn)(O)	111.8063	1.845	4	111.8063	3.405	4	111.0231	1.737	98	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NC[5]H)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	C(NC[5]H)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	109.1420	0.000	1	109.1420	0.000	1	110.1625	4.210	11	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NC[6a]C)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	C(NC[6a]C)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	110.5895	4.888	2	110.5895	23.895	2	110.1625	4.210	11	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NCrH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	C(NCrH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	110.5975	0.050	2	110.5975	0.003	2	110.1625	4.210	11	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NNiC)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(ONi)(O)	C(NNiC)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(ONi)(O)	109.0383	1.755	3	109.0383	3.080	3	110.1625	4.210	11	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NRuH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(ORu)(O)	C(NRuH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(ORu)(O)	111.7335	1.142	2	111.7335	1.304	2	110.1625	4.210	11	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NSnC)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OSn)(O)	C(NSnC)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OSn)(O)	109.6900	0.000	1	109.6900	0.000	1	110.1625	4.210	11	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5,6a]C[5])(CH3)(COO)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CH3)(COO)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(OC)(O)	115.0050	0.085	2	115.0050	0.007	2	113.5827	2.204	7	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CH3)(COO)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CH3)(COO)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(OC)(O)	111.9250	0.000	1	111.9250	0.000	1	113.5827	2.204	7	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CH3)(COO)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CH3)(COO)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(OH)(O)	113.2860	1.422	4	113.2860	2.023	4	113.5827	2.204	7	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	N[5a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(N[5a]B[5a]C[5a])(CH3)(COO)(H)	C(CN[5a]CH)(H)3	C(CN[5a]CH)(OC)(O)	C(N[5a]B[5a]C[5a])(CH3)(COO)(H)	C(CN[5a]CH)(H)3	C(CN[5a]CH)(OC)(O)	110.8270	0.000	1	110.8270	0.000	1	110.8270	0.000	1	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(N[6]C[6]2)(CH3)(COO)(H)	C(CN[6]CH)(H)3	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CH3)(COO)(H)	C(CN[6]CH)(H)3	C(CN[6]CH)(OH)(O)	112.9350	0.515	2	112.9350	0.265	2	112.9350	0.265	2	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	N[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(N[6a]C[6a]2)(CH3)(COO)(H)	C(CN[6a]CH)(H)3	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CH3)(COO)(H)	C(CN[6a]CH)(H)3	C(CN[6a]CH)(OC)(O)	111.8180	0.000	1	111.8180	0.000	1	113.6020	6.365	2	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	N[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(N[6a]C[6a]2)(CH3)(COO)(H)	C(CN[6a]CH)(H)3	C(CN[6a]CH)(OH)(O)	C(N[6a]C[6a]2)(CH3)(COO)(H)	C(CN[6a]CH)(H)3	C(CN[6a]CH)(OH)(O)	115.3860	0.000	1	115.3860	0.000	1	113.6020	6.365	2	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	O-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(OCoH)(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OCo)(O)	C(OCoH)(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OCo)(O)	113.3385	1.880	2	113.3385	3.535	2	112.6734	2.907	10	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	O-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(OCuH)(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OCu)(O)	C(OCuH)(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OCu)(O)	112.0780	0.000	1	112.0780	0.000	1	112.6734	2.907	10	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	O-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(OMgH)(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OMg)(O)	C(OMgH)(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OMg)(O)	111.5480	0.180	2	111.5480	0.032	2	112.6734	2.907	10	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	O-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(OMnH)(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OMn)(O)	C(OMnH)(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OMn)(O)	113.1600	0.000	1	113.1600	0.000	1	112.6734	2.907	10	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	O-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(ONiH)(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(ONi)(O)	C(ONiH)(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(ONi)(O)	113.3827	2.817	3	113.3827	7.933	3	112.6734	2.907	10	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	O-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(OZnH)(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OZn)(O)	C(OZnH)(CH3)(COO)(H)	C(CCHO)(H)3	C(CCHO)(OZn)(O)	111.5750	0.000	1	111.5750	0.000	1	112.6734	2.907	10	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	O[4]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(O[4]Ga[4]2)(CH3)(COO)(H)	C(CO[4]CH)(H)3	C(CO[4]CH)(OC)(O)	C(O[4]Ga[4]2)(CH3)(COO)(H)	C(CO[4]CH)(H)3	C(CO[4]CH)(OC)(O)	112.1150	0.260	2	112.1150	0.068	2	112.3545	1.430	4	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:2:1:	O[4]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(O[4]In[4]2)(CH3)(COO)(H)	C(CO[4]CH)(H)3	C(CO[4]CH)(OC)(O)	C(O[4]In[4]2)(CH3)(COO)(H)	C(CO[4]CH)(H)3	C(CO[4]CH)(OC)(O)	112.5940	1.998	2	112.5940	3.993	2	112.3545	1.430	4	111.3044	2.751	146	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	C(CC[5]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	110.9464	1.360	14	110.9464	1.849	14	110.9504	1.717	15	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CClC)(H)	C(CN[5]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CClC)(H)	111.0070	0.000	1	111.0070	0.000	1	110.9504	1.717	15	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C[5]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5])(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5])(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCH)(H)	108.4680	0.000	1	108.4680	0.000	1	109.4230	1.824	2	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C[5]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CC[6a]H)(H)	110.3780	0.000	1	110.3780	0.000	1	109.4230	1.824	2	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CC[5a]CH)(H)3	C(CC[5a]CH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CC[5a]CH)(H)3	C(CC[5a]CH)(CCH)(H)	108.8220	0.000	1	108.8220	0.000	1	109.0650	0.118	2	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CC[5a]CH)(H)3	C(CC[5a]CH)(CN[5]O)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CC[5a]CH)(H)3	C(CC[5a]CH)(CN[5]O)(H)	109.3080	0.000	1	109.3080	0.000	1	109.0650	0.118	2	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C[6]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6]C[6]2)(CH3)(CNO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(NCH)(O)	C(C[6]C[6]2)(CH3)(CNO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(NCH)(O)	109.6800	2.102	2	109.6800	4.416	2	109.6800	4.416	2	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(CC[6a]H)(H)	113.6044	1.778	5	113.6044	3.160	5	113.6044	3.160	5	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NCC)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NCC)(O)	110.3660	0.901	2	110.3660	0.812	2	110.3133	1.487	46	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NCH)(O)	110.9050	1.202	19	110.9050	1.444	19	110.3133	1.487	46	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NC[6a]C)(O)	109.2380	0.000	1	109.2380	0.000	1	110.3133	1.487	46	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NC[6a]H)(O)	109.8796	1.345	7	109.8796	1.810	7	110.3133	1.487	46	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NHH)(O)	111.1470	0.095	2	111.1470	0.009	2	110.3133	1.487	46	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NHN)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NHN)(O)	109.7469	1.011	14	109.7469	1.022	14	110.3133	1.487	46	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NN[5]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(NN[5]H)(O)	109.3380	0.000	1	109.3380	0.000	1	110.3133	1.487	46	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(NC[6a]H)(CH3)(CCH)(H)	C(CCHN)(H)3	C(CCHN)(CHH)(H)	C(NC[6a]H)(CH3)(CCH)(H)	C(CCHN)(H)3	C(CCHN)(CHH)(H)	110.1940	0.298	2	110.1940	0.089	2	110.1940	0.089	2	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(NC[6a]H)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NHH)(O)	C(NC[6a]H)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NHH)(O)	108.5357	0.423	3	108.5357	0.179	3	110.4200	4.241	7	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(NCuC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NCuC)(O)	C(NCuC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NCuC)(O)	112.5527	0.344	3	112.5527	0.118	3	110.4200	4.241	7	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(NTcC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NTcN)(O)	C(NTcC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NTcN)(O)	109.6750	0.000	1	109.6750	0.000	1	110.4200	4.241	7	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CH3)(CNO)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(NCC)(O)	C(N[5]C[5]2)(CH3)(CNO)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(NCC)(O)	109.8910	0.000	1	109.8910	0.000	1	111.3560	1.646	3	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CH3)(CNO)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CH3)(CNO)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(NCH)(O)	112.0885	0.268	2	112.0885	0.072	2	111.3560	1.646	3	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	N[5a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(N[5a]C[5a]N[5a])(CH3)(CNO)(H)	C(CN[5a]CH)(H)3	C(CN[5a]CH)(NC[6a]H)(O)	C(N[5a]C[5a]N[5a])(CH3)(CNO)(H)	C(CN[5a]CH)(H)3	C(CN[5a]CH)(NC[6a]H)(O)	110.9493	1.399	6	110.9493	1.958	6	110.9493	1.958	6	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	N[6,6]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:I-1:	C(N[6,6]C[6,6]2)(CH3)(CCI)(H)	C(CN[6,6]CH)(H)3	C(CN[6,6]CH)(CHH)(I)	C(N[6,6]C[6,6]2)(CH3)(CCI)(H)	C(CN[6,6]CH)(H)3	C(CN[6,6]CH)(CHH)(I)	110.8860	0.000	1	110.8860	0.000	1	110.8860	0.000	1	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	N[6]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(N[6]C[6]2)(CH3)(CNO)(H)	C(CN[6]CH)(H)3	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]2)(CH3)(CNO)(H)	C(CN[6]CH)(H)3	C(CN[6]CH)(NCH)(O)	112.8930	0.000	1	112.8930	0.000	1	112.8930	0.000	1	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:1:	S-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(SC[6a]O)(CH3)(CNO)(H)	C(CCHS)(H)3	C(CCHS)(NCO)(O)	C(SC[6a]O)(CH3)(CNO)(H)	C(CCHS)(H)3	C(CCHS)(NCO)(O)	112.6070	0.000	1	112.6070	0.000	1	112.6070	0.000	1	110.6721	2.396	93	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:2:	O-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-2:	C(OMnH)(CH3)(CNO)(H)	C(CCHO)(H)3	C(CCHO)(NHH)(OMn)	C(OMnH)(CH3)(CNO)(H)	C(CCHO)(H)3	C(CCHO)(NHH)(OMn)	110.6245	1.951	2	110.6245	3.806	2	110.1097	2.698	3	110.1097	2.698	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:2:	O-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-2:	C(OZnH)(CH3)(CNO)(H)	C(CCHO)(H)3	C(CCHO)(NHH)(OZn)	C(OZnH)(CH3)(CNO)(H)	C(CCHO)(H)3	C(CCHO)(NHH)(OZn)	109.0800	0.000	1	109.0800	0.000	1	110.1097	2.698	3	110.1097	2.698	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(CCO)(CSS)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(CCO)(CSS)	110.2340	0.000	1	110.2340	0.000	1	112.1110	7.046	2	112.1110	7.046	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(CC[6a]H)(COO)	113.9880	0.000	1	113.9880	0.000	1	112.1110	7.046	2	112.1110	7.046	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:4:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(NNiC)(CH3)(CCN)(H)	C(CCHN)(H)3	C(CCHN)(NNiN)(CH3)	C(NNiC)(CH3)(CCN)(H)	C(CCHN)(H)3	C(CCHN)(NNiN)(CH3)	112.3250	0.305	2	112.3250	0.093	2	111.7890	0.909	3	111.7890	0.909	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:3:4:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(NTcC)(CH3)(CCN)(H)	C(CCHN)(H)3	C(CCHN)(NTcO)(CH3)	C(NTcC)(CH3)(CCN)(H)	C(CCHN)(H)3	C(CCHN)(NTcO)(CH3)	110.7170	0.000	1	110.7170	0.000	1	111.7890	0.909	3	111.7890	0.909	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:H-1:	C(CC[5,6,6]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(H)	C(CC[5,6,6]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(H)	116.0680	0.000	1	116.0680	0.000	1	116.0680	0.000	1	109.7738	4.264	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CC3)(O)	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CC3)(O)	110.0040	3.272	2	110.0040	10.709	2	108.5102	6.006	5	109.7738	4.264	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	106.2210	0.000	1	106.2210	0.000	1	108.5102	6.006	5	109.7738	4.264	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[3]HH)(CCCH)(O)	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[3]HH)(CCCH)(O)	106.8630	0.000	1	106.8630	0.000	1	108.5102	6.006	5	109.7738	4.264	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CN[5]O)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	C(CN[5]O)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	109.4590	0.000	1	109.4590	0.000	1	108.5102	6.006	5	109.7738	4.264	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[5,6,6]-4:C-4:O-1:	C(CC[5,6,6]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(CCCH)(O)	C(CC[5,6,6]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(CCCH)(O)	109.0590	0.000	1	109.0590	0.000	1	109.0590	0.000	1	109.7738	4.264	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(C[5]C[5]2H)(CCCH)(O)	110.6970	0.000	1	110.6970	0.000	1	109.5090	1.476	14	109.7738	4.264	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(C[5]C[5]2O)(CCCH)(O)	C(CC[5]O)(CH3)(CCH)(H)	C(CCCH)(H)3	C(C[5]C[5]2O)(CCCH)(O)	109.4176	1.214	13	109.4176	1.473	13	109.5090	1.476	14	109.7738	4.264	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CH3)(COO)(H)	C(CCCH)(H)3	C(C[6]C[5a,6]N[6]C)(CCCH)(O)	C(CC[6]O)(CH3)(COO)(H)	C(CCCH)(H)3	C(C[6]C[5a,6]N[6]C)(CCCH)(O)	109.7100	0.000	1	109.7100	0.000	1	109.7100	0.000	1	109.7738	4.264	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]O[6a])(CH3)(CCO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(CCCH)(O)	C(C[6a]C[6a]O[6a])(CH3)(CCO)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(CCCH)(O)	112.0085	0.203	2	112.0085	0.041	2	112.0085	0.041	2	109.7738	4.264	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:4:1:	N[5]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:H-1:	C(N[5]C[5]2)(CH3)(CCH)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(CH3)(H)	C(N[5]C[5]2)(CH3)(CCH)(H)	C(CN[5]CH)(H)3	C(CN[5]CH)(CH3)(H)	109.8150	0.000	1	109.8150	0.000	1	109.8150	0.000	1	109.7738	4.264	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:1:1:1:	4:4:3:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-3:	C(C[6a]C[6a]2)(CH3)(CCN)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(CC[6]HP)(NReH)	C(C[6a]C[6a]2)(CH3)(CCN)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)(CC[6]HP)(NReH)	110.5760	0.000	1	110.5760	0.000	1	110.5760	0.000	1	110.5760	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CHHO)(NCH)(H)	C(CCHN)(OC)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHO)(NCH)(H)	C(CCHN)(OC)(H)2	C(N[5]C[5]2)(CCHN)(O)	109.1620	0.000	1	109.1620	0.000	1	109.1620	0.000	1	110.8144	20.391	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	N[5a]-3:C-4:O-1:	C(CN[5a]O)(CHHO)(NCH)(H)	C(CCHN)(OC)(H)2	C(N[5a]C[5a]2)(CCHN)(O)	C(CN[5a]O)(CHHO)(NCH)(H)	C(CCHN)(OC)(H)2	C(N[5a]C[5a]2)(CCHN)(O)	104.6150	0.000	1	104.6150	0.000	1	104.6150	0.000	1	110.8144	20.391	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CHHS)(NCH)(H)	C(CCHN)(SC)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHS)(NCH)(H)	C(CCHN)(SC)(H)2	C(N[5]C[5]2)(CCHN)(O)	117.0660	0.000	1	117.0660	0.000	1	113.4317	9.925	3	110.8144	20.391	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CHHS)(NCH)(H)	C(CCHN)(SS)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHS)(NCH)(H)	C(CCHN)(SS)(H)2	C(N[5]C[5]2)(CCHN)(O)	111.6145	0.194	2	111.6145	0.038	2	113.4317	9.925	3	110.8144	20.391	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C(CC[6a]CH)(OH)(H)2	C(CC[6a]CH)(OC[6])(O)	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C(CC[6a]CH)(OH)(H)2	C(CC[6a]CH)(OC[6])(O)	110.5660	0.275	3	110.5660	0.076	3	110.3247	0.283	4	109.6315	1.592	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C(CC[6a]CH)(OH)(H)2	C(CC[6a]CH)(OSn)(O)	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C(CC[6a]CH)(OH)(H)2	C(CC[6a]CH)(OSn)(O)	109.6010	0.000	1	109.6010	0.000	1	110.3247	0.283	4	109.6315	1.592	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(NC[6a]H)(CHHO)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OH)(O)	C(NC[6a]H)(CHHO)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OH)(O)	107.4250	0.000	1	107.4250	0.000	1	107.4250	0.000	1	109.6315	1.592	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CHHS)(COO)(H)	C(CN[5]CH)(SC)(H)2	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CHHS)(COO)(H)	C(CN[5]CH)(SC)(H)2	C(CN[5]CH)(OC)(O)	109.0650	0.000	1	109.0650	0.000	1	109.0650	0.000	1	109.6315	1.592	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CHHO)(CNO)(H)	C(CC[6a]CH)(OH)(H)2	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CHHO)(CNO)(H)	C(CC[6a]CH)(OH)(H)2	C(CC[6a]CH)(NCH)(O)	110.4440	0.000	1	110.4440	0.000	1	110.4440	0.000	1	111.1694	5.282	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CHHS)(CNO)(H)	C(CC[6a]CH)(SC[6a])(H)2	C(CC[6a]CH)(NC[6a]S)(O)	C(C[6a]C[6a]2)(CHHS)(CNO)(H)	C(CC[6a]CH)(SC[6a])(H)2	C(CC[6a]CH)(NC[6a]S)(O)	108.4380	0.000	1	108.4380	0.000	1	108.4380	0.000	1	111.1694	5.282	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	4:3:1:	N-3:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(NC[6a]H)(CHHO)(CCH)(H)	C(CCHN)(OC)(H)2	C(CCHN)(CHH)(H)	C(NC[6a]H)(CHHO)(CCH)(H)	C(CCHN)(OC)(H)2	C(CCHN)(CHH)(H)	109.7987	0.835	4	109.7987	0.697	4	109.7987	0.697	4	111.1694	5.282	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(N[5]C[5,6a]C[5])(CHHO)(CCH)(H)	C(CN[5]CH)(OH)(H)2	C(CN[5]CH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CHHO)(CCH)(H)	C(CN[5]CH)(OH)(H)2	C(CN[5]CH)(CHH)(H)	114.5090	2.070	2	114.5090	4.287	2	113.9830	2.973	3	111.1694	5.282	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(N[5]C[5]2)(CHHO)(CCH)(H)	C(CN[5]CH)(OH)(H)2	C(CN[5]CH)(CHH)(H)	C(N[5]C[5]2)(CHHO)(CCH)(H)	C(CN[5]CH)(OH)(H)2	C(CN[5]CH)(CHH)(H)	112.9310	0.000	1	112.9310	0.000	1	113.9830	2.973	3	111.1694	5.282	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	4:3:1:	N[6a]-3:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(N[6a]C[6a]2)(CHHO)(CCH)(H)	C(CN[6a]CH)(OH)(H)2	C(CN[6a]CH)(CHH)(H)	C(N[6a]C[6a]2)(CHHO)(CCH)(H)	C(CN[6a]CH)(OH)(H)2	C(CN[6a]CH)(CHH)(H)	111.6680	0.000	1	111.6680	0.000	1	111.6680	0.000	1	111.1694	5.282	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C-4:Se-2:H-1:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	C(CC[6a]CH)(SeC[6a])(H)2	C(CC[6a]CH)(CC[6a]O)(CSS)	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	C(CC[6a]CH)(SeC[6a])(H)2	C(CC[6a]CH)(CC[6a]O)(CSS)	110.7080	0.000	1	110.7080	0.000	1	110.7080	0.000	1	110.7080	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:1:1:	4:4:1:	C-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	C[6]-4:C-4:H-1:	C(CC[6]H)(CHHO)(NCC)(H)	C(CCHN)(OC)(H)2	C(C[6]C[6]2H)(CCHN)(H)	C(CC[6]H)(CHHO)(NCC)(H)	C(CCHN)(OC)(H)2	C(C[6]C[6]2H)(CCHN)(H)	105.9530	0.000	2	105.9530	0.000	2	105.9530	0.000	2	105.9530	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:4:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:S-2:C-4:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCHS)(COO)(H)	C(CN[5]CH)(SC[6])(CH3)(H)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCHS)(COO)(H)	C(CN[5]CH)(SC[6])(CH3)(H)	C(CN[5]CH)(OC)(O)	109.8060	0.000	1	109.8060	0.000	1	109.8060	0.000	1	109.8060	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:4:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C-4:N-2:C-4:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a,6a]C[6a])(CCHN)(CCC)(H)	C(CC[6a]CH)(NC[5])(CF3)(H)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a,6a]C[6a])(CCHN)(CCC)(H)	C(CC[6a]CH)(NC[5])(CF3)(H)	C(CC[6a]CH)(CHH)(COO)	117.7430	0.000	1	117.7430	0.000	1	113.7705	31.562	2	113.7705	31.562	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:2:4:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C-4:N-2:C-4:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(NC[5])(CF3)(H)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(NC[5])(CF3)(H)	C(CC[6a]CH)(CHH)(COO)	109.7980	0.000	1	109.7980	0.000	1	113.7705	31.562	2	113.7705	31.562	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CCC)(H)	C(CCCH)(CCO)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CCC)(H)	C(CCCH)(CCO)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	106.2750	0.000	1	106.2750	0.000	1	106.2750	0.000	1	108.7349	3.433	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(NHS)(H)	C(CCHN)(CCC)(H)2	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCHH)(NHS)(H)	C(CCHN)(CCC)(H)2	C(C[6a]C[6a]2)(CCHN)(O)	108.0050	0.000	1	108.0050	0.000	1	108.0050	0.000	1	108.7349	3.433	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CHHN)(NCH)(H)	C(CCHN)(NCC)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHN)(NCH)(H)	C(CCHN)(NCC)(H)2	C(N[5]C[5]2)(CCHN)(O)	108.8531	1.852	27	108.8531	3.430	27	108.8531	3.430	27	108.7349	3.433	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	3:4:3:	C-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C(CC[6a]O)(CCHH)(CCC)(H)	C(CCCH)(CCO)(H)2	C(CC[6a]H)(CCCH)(COO)	C(CC[6a]O)(CCHH)(CCC)(H)	C(CCCH)(CCO)(H)2	C(CC[6a]H)(CCCH)(COO)	115.5130	0.000	1	115.5130	0.000	1	115.5130	0.000	1	115.5130	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(COO)(H)2	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(COO)(H)2	C(CC[6a]CH)(O)2	114.3250	0.000	1	114.3250	0.000	1	114.3250	0.000	1	110.7754	2.665	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:1:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(COO)(H)2	C(CN[5]CH)(O)2	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(COO)(H)2	C(CN[5]CH)(O)2	109.6490	0.368	5	109.6490	0.135	5	109.6490	0.135	5	110.7754	2.665	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:1:1:	N[6]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(COO)(H)2	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(COO)(H)2	C(CN[6]CH)(O)2	111.1225	1.349	6	111.1225	1.821	6	111.1225	1.821	6	110.7754	2.665	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	C(CC[5a]CH)(NOO)(H)2	C(CC[5a]CH)(OC[5])(O)	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	C(CC[5a]CH)(NOO)(H)2	C(CC[5a]CH)(OC[5])(O)	108.6250	0.000	1	108.6250	0.000	1	108.6250	0.000	1	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CCH)(H)2	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CCH)(H)2	C(CC[6a]CH)(OC)(O)	110.3790	4.275	2	110.3790	18.277	2	110.9091	4.359	20	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CCO)(H)2	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CCO)(H)2	C(CC[6a]CH)(OH)(O)	109.9950	0.000	1	109.9950	0.000	1	110.9091	4.359	20	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C(CC[6a]CH)(OH)(O)	109.4070	0.000	1	109.4070	0.000	1	110.9091	4.359	20	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CHO)(H)2	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CHO)(H)2	C(CC[6a]CH)(OC)(O)	109.9930	0.000	1	109.9930	0.000	1	110.9091	4.359	20	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(COO)(H)2	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(COO)(H)2	C(CC[6a]CH)(OC)(O)	110.1890	0.590	3	110.1890	0.348	3	110.9091	4.359	20	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(COO)(H)2	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(COO)(H)2	C(CC[6a]CH)(OH)(O)	111.4552	2.220	12	111.4552	4.929	12	110.9091	4.359	20	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(NCH)(H)2	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(NCH)(H)2	C(CC[6a]CH)(OC)(O)	109.6480	0.000	1	109.6480	0.000	1	110.7220	1.113	3	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(NHN)(H)2	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(NHN)(H)2	C(CC[6a]CH)(OC)(O)	111.7570	0.000	1	111.7570	0.000	1	110.7220	1.113	3	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(NOO)(H)2	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(NOO)(H)2	C(CC[6a]CH)(OC)(O)	110.7610	0.000	1	110.7610	0.000	1	110.7220	1.113	3	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(NC[6]H)(CHHN)(COO)(H)	C(CCHN)(NCC)(H)2	C(CCHN)(OC)(O)	C(NC[6]H)(CHHN)(COO)(H)	C(CCHN)(NCC)(H)2	C(CCHN)(OC)(O)	109.3430	0.000	1	109.3430	0.000	1	109.3430	0.000	1	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5,6a]C[5])(CCHH)(COO)(H)	C(CN[5]CH)(CC[6a]O)(H)2	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CCHH)(COO)(H)	C(CN[5]CH)(CC[6a]O)(H)2	C(CN[5]CH)(OC)(O)	112.6000	0.000	1	112.6000	0.000	1	110.6935	7.269	2	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CC[6a]O)(H)2	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CC[6a]O)(H)2	C(CN[5]CH)(OC)(O)	108.7870	0.000	1	108.7870	0.000	1	110.6935	7.269	2	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(CCH)(H)2	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(CCH)(H)2	C(CN[6]CH)(OH)(O)	112.2470	0.000	1	112.2470	0.000	1	112.2470	0.000	1	110.7839	3.761	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:2:2:	N[6]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(CNO)(H)2	C(CN[6]CH)(OCu)2	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(CNO)(H)2	C(CN[6]CH)(OCu)2	113.1298	1.465	16	113.1298	2.146	16	113.1298	2.146	16	113.1298	2.146	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	B[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CB[5]CH)(CNO)(H)2	C(CB[5]CH)(CCC)(H)	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CB[5]CH)(CNO)(H)2	C(CB[5]CH)(CCC)(H)	110.4900	0.888	2	110.4900	0.789	2	110.4900	0.789	2	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C(CC[5a]CH)(CCC)(H)2	C(CC[5a]CH)(CCC)(H)	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C(CC[5a]CH)(CCC)(H)2	C(CC[5a]CH)(CCC)(H)	108.7210	0.468	2	108.7210	0.219	2	108.7210	0.219	2	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCC)(H)2	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCC)(H)2	C(CC[6a]CH)(CCH)(H)	114.2920	0.000	1	114.2920	0.000	1	112.8518	4.807	6	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCO)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCO)(H)2	C(CC[6a]CH)(CHH)(H)	112.4630	0.000	1	112.4630	0.000	1	112.8518	4.807	6	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CC[6a]C)(H)2	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CC[6a]C)(H)2	C(CC[6a]CH)(CCH)(H)	115.4900	0.000	1	115.4900	0.000	1	112.8518	4.807	6	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CNO)(H)2	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CNO)(H)2	C(CC[6a]CH)(CCH)(H)	114.1560	0.000	1	114.1560	0.000	1	112.8518	4.807	6	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(COO)(H)2	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(COO)(H)2	C(CC[6a]CH)(CCH)(H)	110.3550	0.826	2	110.3550	0.682	2	112.8518	4.807	6	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C(CC[6a]CH)(NCC)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C(CC[6a]CH)(NCC)(O)	109.4430	0.857	2	109.4430	0.734	2	110.4370	1.562	4	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C(CC[6a]CH)(NCH)(O)	111.4310	0.000	2	111.4310	0.000	2	110.4370	1.562	4	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:I-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	C(CC[6a]CH)(COO)(H)(I)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	C(CC[6a]CH)(COO)(H)(I)	C(CC[6a]CH)(CHH)(H)	111.9860	0.000	1	111.9860	0.000	1	111.9860	0.000	1	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CHHN)(CCH)(H)	C(CC[6a]CH)(NHS)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CHHN)(CCH)(H)	C(CC[6a]CH)(NHS)(H)2	C(CC[6a]CH)(CHH)(H)	110.2390	0.000	1	110.2390	0.000	1	109.5625	14.852	4	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CC[6a]CH)(NCS)(H)2	C(CC[6a]CH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CC[6a]CH)(NCS)(H)2	C(CC[6a]CH)(CC[6a]C)(H)	114.6670	0.000	1	114.6670	0.000	1	109.5625	14.852	4	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CC[6a]CH)(NOO)(H)2	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CC[6a]CH)(NOO)(H)2	C(CC[6a]CH)(CCO)(H)	106.6720	1.154	2	106.6720	1.332	2	109.5625	14.852	4	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	Ga-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(GaC[6a]Ga)(CCHH)(CCH)(H)	C(CGaCH)(CCH)(H)2	C(CGaCH)(CCH)(H)	C(GaC[6a]Ga)(CCHH)(CCH)(H)	C(CGaCH)(CCH)(H)2	C(CGaCH)(CCH)(H)	114.8120	0.000	1	114.8120	0.000	1	114.8120	0.000	1	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(COO)(H)2	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(COO)(H)2	C(CN[5]CH)(NC[6a]H)(O)	114.0570	0.000	1	114.0570	0.000	1	114.0570	0.000	1	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CHHN)(CNO)(H)	C(CN[5]CH)(NCH)(H)2	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CHHN)(CNO)(H)	C(CN[5]CH)(NCH)(H)2	C(CN[5]CH)(NCH)(O)	114.0260	0.000	1	114.0260	0.000	1	114.0260	0.000	1	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:1:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(N[5a]C[5a]2)(CCHH)(CNO)(H)	C(CN[5a]CH)(COO)(H)2	C(CN[5a]CH)(NC[6a]H)(O)	C(N[5a]C[5a]2)(CCHH)(CNO)(H)	C(CN[5a]CH)(COO)(H)2	C(CN[5a]CH)(NC[6a]H)(O)	108.8110	0.000	1	108.8110	0.000	1	108.8110	0.000	1	111.2706	6.928	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:2:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CC[6a]CH)(CCN)(H)2	C(CC[6a]CH)(COO)(NN)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CC[6a]CH)(CCN)(H)2	C(CC[6a]CH)(COO)(NN)	112.2350	0.000	1	112.2350	0.000	1	112.2350	0.000	1	112.2350	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:3:	C[5a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	C(C[5a]C[5a]O[5a])(CHHN)(CCN)(H)	C(CC[5a]CH)(NOO)(H)2	C(CC[5a]CH)(CC[5a]H)(NOO)	C(C[5a]C[5a]O[5a])(CHHN)(CCN)(H)	C(CC[5a]CH)(NOO)(H)2	C(CC[5a]CH)(CC[5a]H)(NOO)	113.5250	0.458	2	113.5250	0.210	2	113.5250	0.210	2	113.8188	0.487	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CC[6a]CH)(CCO)(H)2	C(CC[6a]CH)(CNN)(NOO)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CC[6a]CH)(CCO)(H)2	C(CC[6a]CH)(CNN)(NOO)	114.0120	0.000	1	114.0120	0.000	1	114.0120	0.000	1	113.8188	0.487	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:3:3:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CN[5a]CH)(CCO)(H)2	C(CN[5a]CH)(CCH)(CCO)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CN[5a]CH)(CCO)(H)2	C(CN[5a]CH)(CCH)(CCO)	114.0160	1.203	2	114.0160	1.448	2	114.0160	1.448	2	113.8188	0.487	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CC[6a]CH)(COO)(H)2	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CC[6a]CH)(COO)(H)2	C(CC[6a]CH)(CH3)(O)	111.8070	0.000	1	111.8070	0.000	1	111.8070	0.000	1	111.8070	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:1:1:	4:4:3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(COO)(H)2	C(CC[6a]CH)(CCCH)(CHH)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(COO)(H)2	C(CC[6a]CH)(CCCH)(CHH)	113.0520	0.778	2	113.0520	0.605	2	113.0520	0.605	2	113.0520	0.605	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:2:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CC[6a]O)(OH)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CC[6a]O)(OH)(H)	C(CC[6a]CH)(CHH)(H)	111.4290	0.000	1	111.4290	0.000	1	110.9980	0.143	3	112.1968	2.769	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:2:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CNO)(OH)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CNO)(OH)(H)	C(CC[6a]CH)(CHH)(H)	110.7825	0.084	2	110.7825	0.007	2	110.9980	0.143	3	112.1968	2.769	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:2:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(N[5]C[5]2)(CCHO)(CCH)(H)	C(CN[5]CH)(CCH)(OH)(H)	C(CN[5]CH)(CHH)(H)	C(N[5]C[5]2)(CCHO)(CCH)(H)	C(CN[5]CH)(CCH)(OH)(H)	C(CN[5]CH)(CHH)(H)	113.9950	0.109	2	113.9950	0.012	2	113.9950	0.012	2	112.1968	2.769	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(NHS)(H)	C(CCHN)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCCH)(NHS)(H)	C(CCHN)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(O)	109.7770	0.000	1	109.7770	0.000	1	109.7770	0.000	1	109.7770	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:1:	4:2:1:	C[5]-3:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2)(CCCH)(COO)(H)	C(CC[5]CH)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(CCCH)(COO)(H)	C(CC[5]CH)(COO)2(H)	C(CC[5]CH)(OC)(O)	109.6880	0.000	1	109.6880	0.000	1	109.6880	0.000	1	110.0793	0.126	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CC[6a]O)2(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CC[6a]O)2(H)	C(CC[6a]CH)(OC)(O)	110.2750	0.151	2	110.2750	0.023	2	110.2750	0.023	2	110.0793	0.126	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:F-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CC[6a]CH)(COO)2(F)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CC[6a]CH)(COO)2(F)	C(CC[6a]CH)(CC[6a]H)(H)	111.4970	0.000	1	111.4970	0.000	1	110.1730	1.316	3	109.4812	0.758	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:F-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CC[6a]CH)(COO)2(F)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CC[6a]CH)(COO)2(F)	C(CC[6a]CH)(CHH)(H)	109.5110	0.051	2	109.5110	0.003	2	110.1730	1.316	3	109.4812	0.758	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(CC[6a]CH)(CHH)(H)	109.4310	0.000	1	109.4310	0.000	1	109.6475	0.094	2	109.4812	0.758	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(COO)2(H)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(COO)2(H)	C(CC[6a]CH)(CC[6a]H)(H)	109.8640	0.000	1	109.8640	0.000	1	109.6475	0.094	2	109.4812	0.758	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CHN)(H)	C(CC[6a]CH)(CCO)2(H)	C(CC[6a]CH)(NOO)(H)	C(C[6a]C[6a]2)(CCCH)(CHN)(H)	C(CC[6a]CH)(CCO)2(H)	C(CC[6a]CH)(NOO)(H)	107.6350	0.000	1	107.6350	0.000	1	107.6350	0.000	1	109.4812	0.758	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CNO)(NCC)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CNO)(NCC)(H)	C(CC[6a]CH)(CHH)(H)	109.2233	0.400	3	109.2233	0.160	3	109.3875	0.132	6	109.4812	0.758	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CNO)(NCH)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CNO)(NCH)(H)	C(CC[6a]CH)(CHH)(H)	109.6360	0.000	1	109.6360	0.000	1	109.3875	0.132	6	109.4812	0.758	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(COO)(NCC)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(COO)(NCC)(H)	C(CC[6a]CH)(CHH)(H)	109.5095	0.411	2	109.5095	0.169	2	109.3875	0.132	6	109.4812	0.758	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:1:	4:4:3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(COO)(NCC)(H)	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(COO)(NCC)(H)	C(CC[6a]CH)(CH3)(CHH)	112.3400	0.000	1	112.3400	0.000	1	112.3400	0.000	1	112.3400	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:O-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CCH)(COO)(OH)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CCH)(COO)(OH)	C(CC[6a]CH)(CCH)(H)	111.2030	0.000	1	111.2030	0.000	1	111.2030	0.000	1	111.2030	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:3:3:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:C-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CCC)(COO)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CCC)(COO)2	C(CC[6a]CH)(CHH)(H)	111.9310	0.000	1	111.9310	0.000	1	111.9310	0.000	1	111.9310	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:4:1:	4:1:1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:C-4:H-1:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	C(CC[5a]CH)(O)2	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	C(CC[5a]CH)(O)2	108.7010	0.249	2	108.7010	0.062	2	108.7010	0.062	2	108.7010	0.062	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:4:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-4:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[5]H)(CH3)(H)	C(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[5]H)(CH3)(H)	C(CC[6a]CH)(CC[5]O)(H)	113.9100	0.000	1	113.9100	0.000	1	113.7745	0.037	2	113.4067	0.424	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:4:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-4:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	C(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	C(CC[6a]CH)(CC[5]O)(H)	113.6390	0.000	1	113.6390	0.000	1	113.7745	0.037	2	113.4067	0.424	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:4:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:C-4:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(NN[5]C)(CH3)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(NN[5]C)(CH3)(H)	C(CC[6a]CH)(CHH)(H)	112.6710	0.000	1	112.6710	0.000	1	112.6710	0.000	1	113.4067	0.424	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:3:4:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:C-4:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(NC[5]H)(CF3)(H)	C(CC[6a]CH)(CCH)(CHO)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(NC[5]H)(CF3)(H)	C(CC[6a]CH)(CCH)(CHO)	113.5020	0.000	1	113.5020	0.000	1	113.5020	0.000	1	113.5020	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]O)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CC[6a]H)(CCCH)(H)	C(CC[6a]O)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CC[6a]H)(CCCH)(H)	111.0730	0.000	1	111.0730	0.000	1	111.0730	0.000	1	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	110.7140	0.000	1	110.7140	0.000	1	112.3177	1.991	3	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	113.3690	0.000	1	113.3690	0.000	1	112.3177	1.991	3	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CNO)(H)	C(CCCH)2(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CNO)(H)	C(CCCH)2(H)2	C(C[6a]C[6a]2)(CCCH)(O)	112.8700	0.000	1	112.8700	0.000	1	112.3177	1.991	3	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CNO)(H)	C(CCCH)2(H)2	C(NC[6a]H)(CCCH)(O)	C(CC[6a]O)(CCHH)(CNO)(H)	C(CCCH)2(H)2	C(NC[6a]H)(CCCH)(O)	109.0570	0.000	1	109.0570	0.000	1	109.0570	0.000	1	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:	C(CC[6a]H)(CCHH)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]H)(CCHH)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(C[6a]C[6a]2)(CCHN)(H)	112.5610	0.000	1	112.5610	0.000	1	112.5610	0.000	1	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCHH)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(C[6a]C[6a]2)(CCHN)(O)	112.0430	0.000	1	112.0430	0.000	1	112.0430	0.000	1	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHH)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	108.7720	0.000	1	108.7720	0.000	1	108.4475	0.211	2	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(N[5]C[5,6a]N[5])(CCHN)(O)	C(CN[5]O)(CCHH)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(N[5]C[5,6a]N[5])(CCHN)(O)	108.1230	0.000	1	108.1230	0.000	1	108.4475	0.211	2	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHH)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHH)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(N[6]C[6]2)(CCHN)(O)	108.8240	0.000	1	108.8240	0.000	1	108.8240	0.000	1	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:N-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CHHN)(NCH)(H)	C(CCHN)(NCCH)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHN)(NCH)(H)	C(CCHN)(NCCH)(H)2	C(N[5]C[5]2)(CCHN)(O)	106.3620	0.000	1	106.3620	0.000	1	106.3620	0.000	1	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6a]C[6]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6a]C[6]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(O)	113.9680	0.000	1	113.9680	0.000	1	113.9680	0.000	1	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCHN)(CCHO)(H)2	C(CC[6a]H)(CCHN)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCHN)(CCHO)(H)2	C(CC[6a]H)(CCHN)(H)	108.8350	0.000	1	108.8350	0.000	1	108.8350	0.000	1	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(NC[6a]C)(CCHH)(CNO)(H)	C(CCHH)(CCHN)(H)2	C(NC[6]H)(CCHN)(O)	C(NC[6a]C)(CCHH)(CNO)(H)	C(CCHH)(CCHN)(H)2	C(NC[6]H)(CCHN)(O)	114.8150	0.000	1	114.8150	0.000	1	114.8150	0.000	1	110.8133	6.427	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:1:1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:O-1:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	C(CC[5a]CH)(CH3)(H)2	C(CC[5a]CH)(H)(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	C(CC[5a]CH)(CH3)(H)2	C(CC[5a]CH)(H)(O)	113.3540	0.000	1	113.3540	0.000	1	113.3540	0.000	1	113.3540	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	C(CC[5a]CH)(CH3)(H)2	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	C(CC[5a]CH)(CH3)(H)2	C(CC[5a]CH)(OC)(O)	112.1300	0.000	1	112.1300	0.000	1	112.1300	0.000	1	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CC3)(H)2	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CC3)(H)2	C(CC[6a]CH)(OC)(O)	112.1665	1.330	2	112.1665	1.769	2	111.3325	3.306	15	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CCHH)(H)2	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CCHH)(H)2	C(CC[6a]CH)(OC)(O)	110.7170	0.000	1	110.7170	0.000	1	111.3325	3.306	15	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CH3)(H)2	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CH3)(H)2	C(CC[6a]CH)(OC)(O)	110.7010	0.000	1	110.7010	0.000	1	111.3325	3.306	15	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CH3)(H)2	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CH3)(H)2	C(CC[6a]CH)(OH)(O)	110.9904	1.891	10	110.9904	3.576	10	111.3325	3.306	15	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CH3)(H)2	C(CC[6a]CH)(ORe)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CH3)(H)2	C(CC[6a]CH)(ORe)(O)	114.3320	0.000	1	114.3320	0.000	1	111.3325	3.306	15	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:Si-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CSiHH)(COO)(H)	C(CC[6a]CH)(SiSi3)(H)2	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CSiHH)(COO)(H)	C(CC[6a]CH)(SiSi3)(H)2	C(CC[6a]CH)(OC)(O)	111.8410	0.000	1	111.8410	0.000	1	111.8410	0.000	1	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C(CC[6a]CH)(OH)(O)	110.8450	0.000	1	110.8450	0.000	1	110.8450	0.000	1	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NC[6a]H)(CCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OH)(O)	C(NC[6a]H)(CCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OH)(O)	108.9790	0.000	1	108.9790	0.000	1	111.1082	2.722	5	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(CCHO)(H)2	C(CCHN)(OC)(O)	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(CCHO)(H)2	C(CCHN)(OC)(O)	110.7525	1.370	2	110.7525	1.876	2	111.1082	2.722	5	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(CCHO)(H)2	C(CCHN)(OH)(O)	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(CCHO)(H)2	C(CCHN)(OH)(O)	112.2200	0.000	1	112.2200	0.000	1	111.1082	2.722	5	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OH)(O)	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OH)(O)	112.8370	0.000	1	112.8370	0.000	1	111.1082	2.722	5	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:F-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCHH)(COO)(F)	C(CN[5]CF)(CCHH)(H)2	C(CN[5]CF)(OC)(O)	C(N[5]C[5]2)(CCHH)(COO)(F)	C(CN[5]CF)(CCHH)(H)2	C(CN[5]CF)(OC)(O)	109.2130	0.000	1	109.2130	0.000	1	109.2130	0.000	1	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:O-1:	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(CCCH)(H)2	C(CN[5]CH)(NC)(O)	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(CCCH)(H)2	C(CN[5]CH)(NC)(O)	108.2590	0.000	1	108.2590	0.000	1	108.2590	0.000	1	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CCCH)(H)2	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CCCH)(H)2	C(CN[5]CH)(OC)(O)	111.5640	0.000	1	111.5640	0.000	1	112.3564	6.825	9	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CCCH)(H)2	C(CN[5]CH)(OIr)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CCCH)(H)2	C(CN[5]CH)(OIr)(O)	109.3170	0.000	1	109.3170	0.000	1	112.3564	6.825	9	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CCCH)(H)2	C(CN[5]CH)(ORh)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CCCH)(H)2	C(CN[5]CH)(ORh)(O)	108.7930	0.000	1	108.7930	0.000	1	112.3564	6.825	9	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CH3)(H)2	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CH3)(H)2	C(CN[5]CH)(OH)(O)	112.7870	1.590	3	112.7870	2.528	3	112.3564	6.825	9	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CHHS)(H)2	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CHHS)(H)2	C(CN[5]CH)(OC)(O)	115.2915	3.023	2	115.2915	9.138	2	112.3564	6.825	9	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CHHS)(H)2	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CN[5]CH)(CHHS)(H)2	C(CN[5]CH)(OH)(O)	112.5900	0.000	1	112.5900	0.000	1	112.3564	6.825	9	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:S-2:O-1:	C(N[5]C[5]2)(CCHH)(COS)(H)	C(CN[5]CH)(CCCH)(H)2	C(CN[5]CH)(SC[6a])(O)	C(N[5]C[5]2)(CCHH)(COS)(H)	C(CN[5]CH)(CCCH)(H)2	C(CN[5]CH)(SC[6a])(O)	114.0730	0.000	1	114.0730	0.000	1	114.0730	0.000	1	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(C[5]C[5,6a]C[5]C)(CN[5]CH)(H)2	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(C[5]C[5,6a]C[5]C)(CN[5]CH)(H)2	C(CN[5]CH)(OC)(O)	113.6350	0.000	1	113.6350	0.000	1	110.7414	3.878	5	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(C[5]C[5,6a]C[5]O)(CN[5]CH)(H)2	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(C[5]C[5,6a]C[5]O)(CN[5]CH)(H)2	C(CN[5]CH)(OC)(O)	111.6740	0.000	1	111.6740	0.000	1	110.7414	3.878	5	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(C[5]C[5,6a]C[6a]C[5])(CN[5]CH)(H)2	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(C[5]C[5,6a]C[6a]C[5])(CN[5]CH)(H)2	C(CN[5]CH)(OC)(O)	110.3160	0.000	1	110.3160	0.000	1	110.7414	3.878	5	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(C[5]N[5,5]C[5]C)(CN[5]CH)(H)2	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(C[5]N[5,5]C[5]C)(CN[5]CH)(H)2	C(CN[5]CH)(OC)(O)	109.0410	0.554	2	109.0410	0.307	2	110.7414	3.878	5	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5a]C[5a]2)(CCHH)(COO)(H)	C(CN[5a]CH)(CCCH)(H)2	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a]2)(CCHH)(COO)(H)	C(CN[5a]CH)(CCCH)(H)2	C(CN[5a]CH)(OC)(O)	110.8700	1.393	2	110.8700	1.940	2	110.5997	1.189	3	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5a]C[5a]N[5a])(CCHH)(COO)(H)	C(CN[5a]CH)(CCCH)(H)2	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a]N[5a])(CCHH)(COO)(H)	C(CN[5a]CH)(CCCH)(H)2	C(CN[5a]CH)(OC)(O)	110.0590	0.000	1	110.0590	0.000	1	110.5997	1.189	3	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CC[6a]HH)(CN[6]CH)(H)2	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CC[6a]HH)(CN[6]CH)(H)2	C(CN[6]CH)(OC)(O)	110.1290	0.000	1	110.1290	0.000	1	110.1973	5.642	3	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(CCHH)(H)2	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CN[6]CH)(CCHH)(H)2	C(CN[6]CH)(OC)(O)	110.2315	3.358	2	110.2315	11.277	2	110.1973	5.642	3	111.2868	4.008	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	B[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CC[6a]HH)(CB[5]CH)(H)2	C(CB[5]CH)(CFF)(H)	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CC[6a]HH)(CB[5]CH)(H)2	C(CB[5]CH)(CFF)(H)	113.6020	1.017	2	113.6020	1.034	2	113.6020	1.034	2	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]O)(CCHH)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NCH)(O)	C(CC[6a]O)(CCHH)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NCH)(O)	107.4980	0.000	1	107.4980	0.000	1	107.4980	0.000	1	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	C(CC[5a]CH)(CCHH)(H)2	C(CC[5a]CH)(CCH)(H)	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	C(CC[5a]CH)(CCHH)(H)2	C(CC[5a]CH)(CCH)(H)	110.2460	0.000	1	110.2460	0.000	1	110.2460	0.000	1	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	C(C[6]C[6]2C)(CC[5a]CH)(H)2	C(CC[5a]CH)(NHH)(O)	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	C(C[6]C[6]2C)(CC[5a]CH)(H)2	C(CC[5a]CH)(NHH)(O)	109.0315	1.054	2	109.0315	1.112	2	109.0315	1.112	2	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6]C[6]2)(CCHH)(CNO)(H)	C(CC[6]CH)(CCHH)(H)2	C(CC[6]CH)(NCC)(O)	C(C[6]C[6]2)(CCHH)(CNO)(H)	C(CC[6]CH)(CCHH)(H)2	C(CC[6]CH)(NCC)(O)	112.2920	0.000	1	112.2920	0.000	1	112.2920	0.000	1	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:F-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(F)	C(CC[6a]CF)(CH3)(H)2	C(CC[6a]CF)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(F)	C(CC[6a]CF)(CH3)(H)2	C(CC[6a]CF)(NC[6a]H)(O)	110.3010	0.000	1	110.3010	0.000	1	110.3010	0.000	1	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:Br-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	C(CC[6a]CH)(CHHO)(Br)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	C(CC[6a]CH)(CHHO)(Br)(H)	C(CC[6a]CH)(CHH)(H)	114.8720	3.452	2	114.8720	11.917	2	114.8720	11.917	2	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCHH)(H)2	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCHH)(H)2	C(CC[6a]CH)(CCH)(H)	113.4715	1.637	2	113.4715	2.680	2	113.0230	5.981	5	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCHO)(H)2	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCHO)(H)2	C(CC[6a]CH)(CC[6a]H)(H)	110.9190	0.000	1	110.9190	0.000	1	113.0230	5.981	5	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CHHN)(H)2	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CHHN)(H)2	C(CC[6a]CH)(CCH)(H)	116.4270	0.000	1	116.4270	0.000	1	113.0230	5.981	5	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CHHO)(H)2	C(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CHHO)(H)2	C(CC[6a]CH)(CCC)(H)	110.8260	0.000	1	110.8260	0.000	1	113.0230	5.981	5	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CC3)(H)2	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CC3)(H)2	C(CC[6a]CH)(NHH)(O)	110.8460	0.000	1	110.8460	0.000	1	111.4330	2.436	10	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CCHH)(H)2	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CCHH)(H)2	C(CC[6a]CH)(NC[6a]H)(O)	110.5725	0.204	2	110.5725	0.042	2	111.4330	2.436	10	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CH3)(H)2	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CH3)(H)2	C(CC[6a]CH)(NHH)(O)	111.7895	1.963	6	111.7895	3.854	6	111.4330	2.436	10	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CH3)(H)2	C(CC[6a]CH)(NN[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CH3)(H)2	C(CC[6a]CH)(NN[6a]H)(O)	111.6020	0.000	1	111.6020	0.000	1	111.4330	2.436	10	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:S-4:F-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	C(CC[6a]CH)(SC[6a]OO)(F)(H)	C(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	C(CC[6a]CH)(SC[6a]OO)(F)(H)	C(CC[6a]CH)(CC[6a]O)(H)	110.3160	0.000	1	110.3160	0.000	1	110.3160	0.000	1	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:S-4:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CHHS)(CCH)(H)	C(CC[6a]CH)(SFOO)(H)2	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a,6a]C[6a])(CHHS)(CCH)(H)	C(CC[6a]CH)(SFOO)(H)2	C(CC[6a]CH)(CC[6a]H)(H)	112.2930	0.000	1	112.2930	0.000	1	112.2930	0.000	1	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	C(C[6]C[6a]C[6]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	C(C[6]C[6a]C[6]2)(CC[6a]CH)(H)2	C(CC[6a]CH)(CC[6a]H)(H)	114.9790	0.000	1	114.9790	0.000	1	114.9790	0.000	1	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	N-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(CHH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(CHH)(H)	109.9930	0.000	1	109.9930	0.000	1	109.6123	0.171	4	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	N-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCHN)(CCHO)(H)2	C(CCHN)(CHH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCHN)(CCHO)(H)2	C(CCHN)(CHH)(H)	109.4853	0.400	3	109.4853	0.160	3	109.6123	0.171	4	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	N-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(NC[4a]H)(CCHH)(CNO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NCC)(O)	C(NC[4a]H)(CCHH)(CNO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NCC)(O)	110.3880	0.000	1	110.3880	0.000	1	109.8975	0.481	2	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	N-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(NC[4a]H)(CCHH)(CNO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(NHH)(O)	C(NC[4a]H)(CCHH)(CNO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(NHH)(O)	109.4070	0.000	1	109.4070	0.000	1	109.8975	0.481	2	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(N[5]C[5]2)(CCHH)(CCH)(H)	C(CN[5]CH)(CH3)(H)2	C(CN[5]CH)(CCH)(H)	C(N[5]C[5]2)(CCHH)(CCH)(H)	C(CN[5]CH)(CH3)(H)2	C(CN[5]CH)(CCH)(H)	116.7705	4.726	2	116.7705	22.331	2	116.7705	22.331	2	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(CCHH)(H)2	C(CN[5]CH)(NHH)(O)	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(CCHH)(H)2	C(CN[5]CH)(NHH)(O)	111.3830	0.000	1	111.3830	0.000	1	112.1352	1.376	25	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(CH3)(H)2	C(CN[5]CH)(NHH)(O)	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(CH3)(H)2	C(CN[5]CH)(NHH)(O)	112.2001	1.203	23	112.2001	1.446	23	112.1352	1.376	25	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(CHHS)(H)2	C(CN[5]CH)(NHH)(O)	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CN[5]CH)(CHHS)(H)2	C(CN[5]CH)(NHH)(O)	111.3940	0.000	1	111.3940	0.000	1	112.1352	1.376	25	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	S-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CHHS)(CNO)(H)	C(SC[6a]OO)(CN[5]CH)(H)2	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CHHS)(CNO)(H)	C(SC[6a]OO)(CN[5]CH)(H)2	C(CN[5]CH)(NC[6a]H)(O)	108.4320	0.000	1	108.4320	0.000	1	108.4320	0.000	1	111.8706	4.777	62	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:2:	N-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-2:	C(NC[6a]C)(CCHH)(CCN)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(COO)(NN)	C(NC[6a]C)(CCHH)(CCN)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(COO)(NN)	114.9360	0.000	1	114.9360	0.000	1	114.9360	0.000	1	114.9360	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCHH)(H)2	C(CC[6a]CH)(CCH)(COO)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCHH)(H)2	C(CC[6a]CH)(CCH)(COO)	115.6400	0.000	1	115.6400	0.000	1	115.6400	0.000	1	112.8880	4.265	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:3:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(CC[6a]HH)(CN[5a]CH)(H)2	C(CN[5a]CH)(CC[6a]H)(CC[6a]O)	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(CC[6a]HH)(CN[5a]CH)(H)2	C(CN[5a]CH)(CC[6a]H)(CC[6a]O)	111.6350	0.000	1	111.6350	0.000	1	111.9707	1.349	3	112.8880	4.265	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:3:3:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(CC[6a]HH)(CN[5a]CH)(H)2	C(CN[5a]CH)(CC[6a]H)(COO)	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(CC[6a]HH)(CN[5a]CH)(H)2	C(CN[5a]CH)(CC[6a]H)(COO)	112.1385	1.590	2	112.1385	2.529	2	111.9707	1.349	3	112.8880	4.265	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CC[6a]CH)(CCHH)(H)2	C(CC[6a]CH)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CC[6a]CH)(CCHH)(H)2	C(CC[6a]CH)(CCHH)(O)	108.9030	0.000	1	108.9030	0.000	1	108.9030	0.000	1	108.9030	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:4:2:	C[6a]-3:C-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	C(C[5]O[5]2C)(CC[6a]CH)(H)2	C(CC[6a]CH)(CHHO)(NO)	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	C(C[5]O[5]2C)(CC[6a]CH)(H)2	C(CC[6a]CH)(CHHO)(NO)	113.4415	0.168	2	113.4415	0.028	2	113.4415	0.028	2	113.4415	0.028	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:4:3:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CC[5a]CH)(CCCH)(H)2	C(CC[5a]CH)(CF3)(CCC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CC[5a]CH)(CCCH)(H)2	C(CC[5a]CH)(CF3)(CCC)	112.8830	0.000	1	112.8830	0.000	1	112.8830	0.000	1	113.4016	3.895	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:4:3:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:S-4:C-3:	C(C[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CC[5a]CH)(CCHH)(H)2	C(CC[5a]CH)(SC[6a]OO)(CHN)	C(C[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CC[5a]CH)(CCHH)(H)2	C(CC[5a]CH)(SC[6a]OO)(CHN)	110.1710	0.000	1	110.1710	0.000	1	110.1710	0.000	1	113.4016	3.895	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:4:3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCFF)(H)2	C(CC[6a]CH)(CCHH)(CNiC)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCFF)(H)2	C(CC[6a]CH)(CCHH)(CNiC)	114.7060	0.000	1	114.7060	0.000	1	114.7060	0.000	1	113.4016	3.895	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:4:3:	C[6a]-3:C-4:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C(CC[6a]CH)(CH3)(CHH)	114.3200	0.000	1	114.3200	0.000	1	114.3200	0.000	1	113.4016	3.895	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:1:1:	4:4:3:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:S-4:C-3:	C(N[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CN[5a]CH)(CCHO)(H)2	C(CN[5a]CH)(SC[6a]OO)(CCH)	C(N[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CN[5a]CH)(CCHO)(H)2	C(CN[5a]CH)(SC[6a]OO)(CCH)	114.9280	0.000	1	114.9280	0.000	1	114.9280	0.000	1	113.4016	3.895	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CCH)(H)	C(CCCH)(CH3)(OH)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CN[5]O)(CCHO)(CCH)(H)	C(CCCH)(CH3)(OH)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	110.0385	0.647	2	110.0385	0.419	2	110.0385	0.419	2	110.8536	0.813	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(NCH)(H)	C(CCHN)(CCHO)(OH)(H)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHO)(NCH)(H)	C(CCHN)(CCHO)(OH)(H)	C(N[5]C[5]2)(CCHN)(O)	111.6660	0.279	4	111.6660	0.078	4	111.1913	0.784	6	110.8536	0.813	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(NCH)(H)	C(CCHN)(CH3)(OC)(H)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHO)(NCH)(H)	C(CCHN)(CH3)(OC)(H)	C(N[5]C[5]2)(CCHN)(O)	110.9420	0.000	1	110.9420	0.000	1	111.1913	0.784	6	110.8536	0.813	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(NCH)(H)	C(CCHN)(CH3)(OP)(H)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHO)(NCH)(H)	C(CCHN)(CH3)(OP)(H)	C(N[5]C[5]2)(CCHN)(O)	109.5420	0.000	1	109.5420	0.000	1	111.1913	0.784	6	110.8536	0.813	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:C-4:N-2:H-1:	C-3:C-4:H-1:	C(NC[6a]H)(CCHN)(CCH)(H)	C(CCHN)(CF3)(NS)(H)	C(CC[6a]H)(CCHN)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	C(CCHN)(CF3)(NS)(H)	C(CC[6a]H)(CCHN)(H)	110.4570	0.000	1	110.4570	0.000	1	110.4570	0.000	1	110.8536	0.813	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-2:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CSiHH)(NS)(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CSiHH)(NS)(H)	C(CC[6a]CH)(OC)(O)	112.8690	0.000	1	112.8690	0.000	1	112.8690	0.000	1	111.1224	2.397	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(NC[6a]H)(CCHO)(COO)(H)	C(CCCH)(CCHN)(OH)(H)	C(CCHN)(OC)(O)	C(NC[6a]H)(CCHO)(COO)(H)	C(CCCH)(CCHN)(OH)(H)	C(CCHN)(OC)(O)	109.9340	0.000	1	109.9340	0.000	1	109.9270	0.000	2	111.1224	2.397	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(NC[6a]H)(CCHO)(COO)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(OH)(O)	C(NC[6a]H)(CCHO)(COO)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(OH)(O)	109.9200	0.000	1	109.9200	0.000	1	109.9270	0.000	2	111.1224	2.397	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCHO)(COO)(H)	C(CN[5]CH)(CH3)(OH)(H)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCHO)(COO)(H)	C(CN[5]CH)(CH3)(OH)(H)	C(CN[5]CH)(OH)(O)	111.4445	1.863	2	111.4445	3.472	2	111.4445	3.472	2	111.1224	2.397	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	4:3:1:	B[5]-3:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(B[5]O[5]2)(CCHO)(CCH)(H)	C(CB[5]CH)(CCCH)(OH)(H)	C(CB[5]CH)(CHH)(H)	C(B[5]O[5]2)(CCHO)(CCH)(H)	C(CB[5]CH)(CCCH)(OH)(H)	C(CB[5]CH)(CHH)(H)	112.5300	0.000	1	112.5300	0.000	1	112.5300	0.000	1	112.3109	3.957	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	4:3:1:	C-3:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CN[5]O)(CCHO)(CCH)(H)	C(CCCH)(CH3)(OH)(H)	C(CCCH)(CHH)(H)	C(CN[5]O)(CCHO)(CCH)(H)	C(CCCH)(CH3)(OH)(H)	C(CCCH)(CHH)(H)	112.0465	0.530	2	112.0465	0.281	2	112.0465	0.281	2	112.3109	3.957	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CC3)(OH)(H)	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CC3)(OH)(H)	C(CC[6a]CH)(CCO)(H)	108.4010	0.000	1	108.4010	0.000	1	110.5090	3.569	3	112.3109	3.957	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CC[6a]HO)(OH)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CC[6a]HO)(OH)(H)	C(CC[6a]CH)(CHH)(H)	111.5630	0.687	2	111.5630	0.472	2	110.5090	3.569	3	112.3109	3.957	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(N[5]C[5]2)(CCHO)(CCH)(H)	C(CC[6a]HH)(CN[5]CH)(OH)(H)	C(CN[5]CH)(CHH)(H)	C(N[5]C[5]2)(CCHO)(CCH)(H)	C(CC[6a]HH)(CN[5]CH)(OH)(H)	C(CN[5]CH)(CHH)(H)	113.3005	2.041	2	113.3005	4.167	2	113.3005	4.167	2	112.3109	3.957	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CCHO)(CNO)(H)	C(CN[5]CH)(CCCH)(OC)(H)	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CCHO)(CNO)(H)	C(CN[5]CH)(CCCH)(OC)(H)	C(CN[5]CH)(NC[6a]H)(O)	114.1790	2.273	2	114.1790	5.165	2	114.1790	5.165	2	112.3109	3.957	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:2:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-2:O-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CH3)(CN)(OC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CH3)(CN)(OC)	C(CC[6a]CH)(CHH)(H)	112.9820	0.000	1	112.9820	0.000	1	112.9820	0.000	1	112.9820	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	N[5]-3:C-4:S-1:	C(CN[5]S)(CCCH)(NCH)(H)	C(CCHN)(CH3)(CCH)(H)	C(N[5]C[5]2)(CCHN)(S)	C(CN[5]S)(CCCH)(NCH)(H)	C(CCHN)(CH3)(CCH)(H)	C(N[5]C[5]2)(CCHN)(S)	109.9740	0.000	1	109.9740	0.000	1	109.9740	0.000	1	110.1080	0.475	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHN)(NCH)(H)	C(CCHN)(CH3)(NCH)(H)	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHN)(NCH)(H)	C(CCHN)(CH3)(NCH)(H)	C(N[6]C[6]2)(CCHN)(O)	110.6820	0.000	1	110.6820	0.000	1	110.6820	0.000	1	110.1080	0.475	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[3]-4:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[3]HN)(CC[6a]O)(H)	C(C[3]C[3]2N)(CC[6a]CH)(NOO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[3]HN)(CC[6a]O)(H)	C(C[3]C[3]2N)(CC[6a]CH)(NOO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	110.3005	0.893	2	110.3005	0.798	2	110.3005	0.798	2	110.1080	0.475	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:C-4:H-1:	C(NC[6a]H)(CCHN)(CCH)(H)	C(CCHN)(CF3)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	C(CCHN)(CF3)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	109.2830	0.000	1	109.2830	0.000	1	109.2830	0.000	1	110.1080	0.475	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:2:1:	C[5]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5])(CCHN)(COO)(H)	C(CC[5]CH)(CH3)(NOO)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5])(CCHN)(COO)(H)	C(CC[5]CH)(CH3)(NOO)(H)	C(CC[5]CH)(OC)(O)	107.7280	0.000	1	107.7280	0.000	1	107.7280	0.000	1	110.3892	6.359	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	C(CC[5a]CH)(CCHH)(COO)(H)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	C(CC[5a]CH)(CCHH)(COO)(H)	C(CC[5a]CH)(OC)(O)	109.9860	0.000	1	109.9860	0.000	1	109.9860	0.000	1	110.3892	6.359	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	C(CC[5a]CH)(CH3)(NOO)(H)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	C(CC[5a]CH)(CH3)(NOO)(H)	C(CC[5a]CH)(OC)(O)	108.3530	0.000	1	108.3530	0.000	1	108.3530	0.000	1	110.3892	6.359	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:F-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHN)(COO)(F)	C(CC[6a]CF)(CCHH)(NHS)(H)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(F)	C(CC[6a]CF)(CCHH)(NHS)(H)	C(CC[6a]CF)(OC)(O)	108.7400	1.814	2	108.7400	3.292	2	108.7400	3.292	2	110.3892	6.359	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	C(CC[6a]CH)(OC)(O)	109.9680	0.000	1	109.9680	0.000	1	110.1323	5.783	3	110.3892	6.359	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CF3)(NCC)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CF3)(NCC)(H)	C(CC[6a]CH)(OH)(O)	107.8140	0.000	1	107.8140	0.000	1	110.1323	5.783	3	110.3892	6.359	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CSiHH)(NHS)(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CSiHH)(NHS)(H)	C(CC[6a]CH)(OC)(O)	112.6150	0.000	1	112.6150	0.000	1	110.1323	5.783	3	110.3892	6.359	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(NC[6a]H)(CCCH)(COO)(H)	C(CCHN)(CH3)(CCO)(H)	C(CCHN)(OC)(O)	C(NC[6a]H)(CCCH)(COO)(H)	C(CCHN)(CH3)(CCO)(H)	C(CCHN)(OC)(O)	110.4030	0.000	1	110.4030	0.000	1	110.4030	0.000	1	110.3892	6.359	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CC[6a]HH)(CN[5]CH)(COO)(H)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CC[6a]HH)(CN[5]CH)(COO)(H)	C(CN[5]CH)(OC)(O)	115.0560	0.327	2	115.0560	0.107	2	112.6780	7.821	4	110.3892	6.359	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(CCHH)(CCH)(H)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(CCHH)(CCH)(H)	C(CN[5]CH)(OC)(O)	109.6930	0.000	1	109.6930	0.000	1	112.6780	7.821	4	110.3892	6.359	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(CCHH)(CCH)(H)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(CCHH)(CCH)(H)	C(CN[5]CH)(OH)(O)	110.9070	0.000	1	110.9070	0.000	1	112.6780	7.821	4	110.3892	6.359	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CCHH)(COO)(H)	C(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CCHH)(COO)(H)	C(CC[6a]CH)(CC[5]O)(H)	111.4040	0.000	1	111.4040	0.000	1	111.3923	3.941	6	111.4433	2.705	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CCHN)(COO)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CCHN)(COO)(H)	C(CC[6a]CH)(CHH)(H)	109.5945	1.190	2	109.5945	1.416	2	111.3923	3.941	6	111.4433	2.705	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(CC[6a]CH)(CHH)(H)	113.7035	0.255	2	113.7035	0.065	2	111.3923	3.941	6	111.4433	2.705	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CH3)(CNO)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CH3)(CNO)(H)	C(CC[6a]CH)(CHH)(H)	110.3540	0.000	1	110.3540	0.000	1	111.3923	3.941	6	111.4433	2.705	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:F-1:	C(C[6a]C[6a]2)(CCHN)(CCF)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CCHN)(CCF)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	C(CC[6a]CH)(CHH)(F)	111.4790	0.000	1	111.4790	0.000	1	111.4790	0.000	1	111.4433	2.705	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CCCH)(NHN)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CCCH)(NHN)(H)	C(CC[6a]CH)(CHH)(H)	112.4480	0.000	1	112.4480	0.000	1	111.8517	5.614	3	111.4433	2.705	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	C(CC[6a]CH)(CHH)(H)	111.5535	3.270	2	111.5535	10.695	2	111.8517	5.614	3	111.4433	2.705	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:S-4:C-3:F-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	C(CC[6a]CH)(CHH)(H)	112.0230	0.000	1	112.0230	0.000	1	112.0230	0.000	1	111.4433	2.705	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CCHN)(CNO)(H)	C(CN[5]CH)(CH3)(NCH)(H)	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CCHN)(CNO)(H)	C(CN[5]CH)(CH3)(NCH)(H)	C(CN[5]CH)(NCH)(O)	110.9317	1.138	3	110.9317	1.294	3	110.9317	1.294	3	111.4433	2.705	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(CCCH)(CCN)(H)	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	C(CC[6a]CH)(CCH)(NOO)	C(C[6a]C[6a]2)(CCCH)(CCN)(H)	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	C(CC[6a]CH)(CCH)(NOO)	116.4690	0.000	1	116.4690	0.000	1	116.4690	0.000	1	116.4690	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C(CC[6a]CH)(CH3)(CCH)(H)	C(CC[6a]CH)(CC[5]H)(CH3)	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C(CC[6a]CH)(CH3)(CCH)(H)	C(CC[6a]CH)(CC[5]H)(CH3)	113.3280	0.000	1	113.3280	0.000	1	113.3280	0.000	1	113.3280	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CC[6a]CH)(CH3)(H)	116.1430	0.000	1	116.1430	0.000	1	116.1430	0.000	1	115.6235	0.540	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:1:	4:4:1:	S-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(SC[6a]O)(CCCH)(CCO)(H)	C(CCHH)(CCHS)(COO)(H)	C(CCCH)(CCHS)(O)	C(SC[6a]O)(CCCH)(CCO)(H)	C(CCHH)(CCHS)(COO)(H)	C(CCCH)(CCHS)(O)	115.1040	0.000	1	115.1040	0.000	1	115.1040	0.000	1	115.6235	0.540	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:2:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C(CC[6a]CH)(CCHH)(COO)(OH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C(CC[6a]CH)(CCHH)(COO)(OH)	C(CC[6a]CH)(OC)(O)	110.3440	2.541	3	110.3440	6.458	3	110.3440	6.458	3	110.3440	6.458	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:3:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C(CC[5a]CH)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C(CC[5a]CH)(CC[5a]H)(H)	113.3070	0.000	1	113.3070	0.000	1	113.3070	0.000	1	112.3645	3.573	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:3:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CCHH)(COO)(NHS)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CCHH)(COO)(NHS)	C(CC[6a]CH)(CHH)(H)	113.4450	0.725	2	113.4450	0.526	2	112.2299	3.999	7	112.3645	3.573	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:3:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CF3)(COO)(NHH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CF3)(COO)(NHH)	C(CC[6a]CH)(CHH)(H)	110.0200	2.172	2	110.0200	4.719	2	112.2299	3.999	7	112.3645	3.573	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:3:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C(CC[6a]CH)(CCH)(H)	113.2700	0.000	1	113.2700	0.000	1	112.2299	3.999	7	112.3645	3.573	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:3:3:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C(CC[6a]CH)(CHH)(H)	112.7045	2.121	2	112.7045	4.497	2	112.2299	3.999	7	112.3645	3.573	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	3:4:1:	C-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCCH)(CCH)(H)	C(CCCH)2(CCHH)(H)	C(C[5a]C[5a]S[5a])(CCCH)(O)	C(CC[5a]O)(CCCH)(CCH)(H)	C(CCCH)2(CCHH)(H)	C(C[5a]C[5a]S[5a])(CCCH)(O)	109.9360	0.000	1	109.9360	0.000	1	109.9360	0.000	1	110.3034	3.949	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(NCC)(H)	C(CCHN)(CH3)2(H)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCCH)(NCC)(H)	C(CCHN)(CH3)2(H)	C(N[5]C[5]2)(CCHN)(O)	111.1765	0.532	2	111.1765	0.284	2	110.3238	4.173	18	110.3034	3.949	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(NCH)(H)	C(CCHH)(CCHN)(CF3)(H)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCCH)(NCH)(H)	C(CCHH)(CCHN)(CF3)(H)	C(N[5]C[5]2)(CCHN)(O)	108.8810	0.000	1	108.8810	0.000	1	110.3238	4.173	18	110.3034	3.949	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCCH)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(N[5]C[5]2)(CCHN)(O)	111.6440	0.000	1	111.6440	0.000	1	110.3238	4.173	18	110.3034	3.949	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(NCH)(H)	C(CCHN)(CF3)(CH3)(H)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCCH)(NCH)(H)	C(CCHN)(CF3)(CH3)(H)	C(N[5]C[5]2)(CCHN)(O)	108.4410	0.000	1	108.4410	0.000	1	110.3238	4.173	18	110.3034	3.949	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(NCH)(H)	C(CCHN)(CH3)2(H)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCCH)(NCH)(H)	C(CCHN)(CH3)2(H)	C(N[5]C[5]2)(CCHN)(O)	111.4366	2.332	7	111.4366	5.440	7	110.3238	4.173	18	110.3034	3.949	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(NCH)(H)	C(CC[6a]HH)(CCHN)(CH3)(H)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCCH)(NCH)(H)	C(CC[6a]HH)(CCHN)(CH3)(H)	C(N[5]C[5]2)(CCHN)(O)	109.5620	0.361	3	109.5620	0.131	3	110.3238	4.173	18	110.3034	3.949	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(NHO)(H)	C(CC[6]HH)(CCHN)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCHN)(O)	C(CN[5]O)(CCCH)(NHO)(H)	C(CC[6]HH)(CCHN)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCHN)(O)	108.5893	2.179	3	108.5893	4.748	3	110.3238	4.173	18	110.3034	3.949	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:1:1:	N-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(NC[4]H)(CCCH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(O)2	C(NC[4]H)(CCCH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(O)2	108.9737	1.612	4	108.9737	2.598	4	108.9737	2.598	4	108.9737	2.598	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(CH3)(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(CH3)(H)	C(CC[6a]CH)(OC)(O)	110.5113	0.598	4	110.5113	0.357	4	110.9467	3.084	7	111.7758	2.954	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CH3)2(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CH3)2(H)	C(CC[6a]CH)(OC)(O)	108.3560	0.000	1	108.3560	0.000	1	110.9467	3.084	7	111.7758	2.954	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CH3)2(H)	C(CC[6a]CH)(OC[5])(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CH3)2(H)	C(CC[6a]CH)(OC[5])(O)	112.5770	0.000	1	112.5770	0.000	1	110.9467	3.084	7	111.7758	2.954	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)2(CC[6a]HH)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)2(CC[6a]HH)(H)	C(CC[6a]CH)(OH)(O)	113.6490	0.000	1	113.6490	0.000	1	110.9467	3.084	7	111.7758	2.954	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CCHH)(NCHH)(H)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CCHH)(NCHH)(H)	C(CC[6a]CH)(OC)(O)	111.1000	0.000	1	111.1000	0.000	1	111.1000	0.000	1	111.7758	2.954	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(NC[5]H)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OH)(O)	C(NC[5]H)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OH)(O)	111.7670	0.146	2	111.7670	0.021	2	110.9065	2.375	4	111.7758	2.954	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(NC[6a]H)(CCCH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OH)(O)	C(NC[6a]H)(CCCH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OH)(O)	110.0460	2.035	2	110.0460	4.141	2	110.9065	2.375	4	111.7758	2.954	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(CH3)2(H)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(CH3)2(H)	C(CN[5]CH)(OH)(O)	114.8060	1.102	3	114.8060	1.215	3	113.9670	1.472	6	111.7758	2.954	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(CH3)2(H)	C(CN[5]CH)(ORh)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CN[5]CH)(CH3)2(H)	C(CN[5]CH)(ORh)(O)	113.2490	0.000	1	113.2490	0.000	1	113.9670	1.472	6	111.7758	2.954	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(N[5]C[5]S[5])(CCCH)(COO)(H)	C(CN[5]CH)(CH3)2(H)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]S[5])(CCCH)(COO)(H)	C(CN[5]CH)(CH3)2(H)	C(CN[5]CH)(OC)(O)	113.0675	0.827	2	113.0675	0.683	2	113.9670	1.472	6	111.7758	2.954	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:2:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:S-2:O-1:	C(N[5]C[5]2)(CCCH)(COS)(H)	C(CN[5]CH)(CCHH)(CH3)(H)	C(CN[5]CH)(SC[6a])(O)	C(N[5]C[5]2)(CCCH)(COS)(H)	C(CN[5]CH)(CCHH)(CH3)(H)	C(CN[5]CH)(SC[6a])(O)	111.6310	0.000	1	111.6310	0.000	1	111.6310	0.000	1	111.7758	2.954	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:2:1:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(N[5a]B[5a]C[5a])(CCCH)(COO)(H)	C(CN[5a]CH)(CH3)2(H)	C(CN[5a]CH)(OC)(O)	C(N[5a]B[5a]C[5a])(CCCH)(COO)(H)	C(CN[5a]CH)(CH3)2(H)	C(CN[5a]CH)(OC)(O)	111.6095	1.077	2	111.6095	1.160	2	111.6095	1.160	2	111.7758	2.954	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(N[6]C[6]2)(CCCH)(COO)(H)	C(CN[6]CH)(CH3)2(H)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCCH)(COO)(H)	C(CN[6]CH)(CH3)2(H)	C(CN[6]CH)(OC)(O)	111.3881	1.108	7	111.3881	1.229	7	111.3881	1.229	7	111.7758	2.954	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:1:	C-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[5a]O)(CCCH)(CCH)(H)	C(CCCH)2(CCHH)(H)	C(CCCH)(CCC)(H)	C(CC[5a]O)(CCCH)(CCH)(H)	C(CCCH)2(CCHH)(H)	C(CCCH)(CCC)(H)	111.9260	0.000	1	111.9260	0.000	1	111.9260	0.000	1	111.9808	2.702	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(C[5a]N[5a]O[5a])(CCCH)(CNO)(H)	C(CC[5a]CH)(CCHH)(CHHO)(H)	C(CC[5a]CH)(NCC)(O)	C(C[5a]N[5a]O[5a])(CCCH)(CNO)(H)	C(CC[5a]CH)(CCHH)(CHHO)(H)	C(CC[5a]CH)(NCC)(O)	110.6720	0.000	1	110.6720	0.000	1	110.6720	0.000	1	111.9808	2.702	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CCHH)(CHHO)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CCHH)(CHHO)(H)	C(CC[6a]CH)(CHH)(H)	111.8110	0.437	2	111.8110	0.191	2	111.9350	0.142	3	111.9808	2.702	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]HO)(CH3)(H)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]HO)(CH3)(H)	C(CC[6a]CH)(CHH)(H)	112.1830	0.000	1	112.1830	0.000	1	111.9350	0.142	3	111.9808	2.702	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(CH3)2(H)	C(CC[6a]CH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(CH3)2(H)	C(CC[6a]CH)(NC[5a]H)(O)	108.9365	0.264	2	108.9365	0.070	2	111.5850	3.961	7	111.9808	2.702	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(CH3)2(H)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(CH3)2(H)	C(CC[6a]CH)(NHH)(O)	113.0295	0.603	4	113.0295	0.364	4	111.5850	3.961	7	111.9808	2.702	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(CH3)2(H)	C(CC[6a]CH)(NN[5]H)(O)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(CH3)2(H)	C(CC[6a]CH)(NN[5]H)(O)	111.1040	0.000	1	111.1040	0.000	1	111.5850	3.961	7	111.9808	2.702	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:S-4:S-4:F-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	C(CC[6a]CH)(SC[6a]OO)2(F)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	C(CC[6a]CH)(SC[6a]OO)2(F)	C(CC[6a]CH)(CHH)(H)	112.1900	0.000	1	112.1900	0.000	1	112.1900	0.000	1	111.9808	2.702	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6]-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6]CH)(CNO)(H)	C(C[6]C[6]2H)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CC[6]CH)(CNO)(H)	C(C[6]C[6]2H)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(NCH)(O)	110.1730	0.000	1	110.1730	0.000	1	110.1730	0.000	1	111.9808	2.702	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(N[5]C[5,6a]C[5])(CCCH)(CNO)(H)	C(CN[5]CH)(CH3)2(H)	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5,6a]C[5])(CCCH)(CNO)(H)	C(CN[5]CH)(CH3)2(H)	C(CN[5]CH)(NC[6a]H)(O)	112.9150	0.000	1	112.9150	0.000	1	113.2490	3.223	5	111.9808	2.702	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CCCH)(CNO)(H)	C(CN[5]CH)(CH3)2(H)	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CCCH)(CNO)(H)	C(CN[5]CH)(CH3)2(H)	C(CN[5]CH)(NCH)(O)	112.0700	2.472	2	112.0700	6.111	2	113.2490	3.223	5	111.9808	2.702	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(N[5]C[5]2)(CCCH)(CNO)(H)	C(CN[5]CH)(CSiHH)(CCHH)(H)	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CCCH)(CNO)(H)	C(CN[5]CH)(CSiHH)(CCHH)(H)	C(CN[5]CH)(NC[6a]H)(O)	114.5950	0.516	2	114.5950	0.266	2	113.2490	3.223	5	111.9808	2.702	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:Si-4:H-1:	C-4:C-3:H-1:	C(N[5]C[5]2)(CSiCH)(CCH)(H)	C(CN[5]CH)(CCHH)(SiC3)(H)	C(CN[5]CH)(CHS)(H)	C(N[5]C[5]2)(CSiCH)(CCH)(H)	C(CN[5]CH)(CCHH)(SiC3)(H)	C(CN[5]CH)(CHS)(H)	111.5100	0.000	1	111.5100	0.000	1	111.5100	0.000	1	111.9808	2.702	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C-4:S-4:S-4:H-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CHSS)(CCC)(H)	C(CC[6a]CH)(SC[6a]OO)2(H)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CHSS)(CCC)(H)	C(CC[6a]CH)(SC[6a]OO)2(H)	C(CC[6a]CH)(CHH)(COO)	115.3710	0.000	1	115.3710	0.000	1	115.3710	0.000	1	113.2163	3.686	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:1:	4:3:3:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:C-3:	C(N[5a]C[5a]2)(CCCH)(CCC)(H)	C(CC[6a]HH)(CN[5a]CH)(CH3)(H)	C(CN[5a]CH)(CC[6a]H)(COO)	C(N[5a]C[5a]2)(CCCH)(CCC)(H)	C(CC[6a]HH)(CN[5a]CH)(CH3)(H)	C(CN[5a]CH)(CC[6a]H)(COO)	112.1390	0.639	2	112.1390	0.409	2	112.1390	0.409	2	113.2163	3.686	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:2:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:O-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CHHO)(CH3)(OC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CHHO)(CH3)(OC)	C(CC[6a]CH)(CHH)(H)	113.4460	0.000	1	113.4460	0.000	1	113.4460	0.000	1	113.4460	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:2:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:O-2:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCCO)(CCO)(H)	C(CC[6a]CH)(CC[6a]HH)(CH3)(OH)	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CCCO)(CCO)(H)	C(CC[6a]CH)(CC[6a]HH)(CH3)(OH)	C(CC[6a]CH)(CH3)(O)	113.3900	0.000	1	113.3900	0.000	1	113.3900	0.000	1	113.3900	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:3:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:C-4:C-3:	N[5]-3:C-4:O-1:	C(CN[5]O)(CC3)(NCH)(H)	C(CCHN)(CH3)2(CCH)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CC3)(NCH)(H)	C(CCHN)(CH3)2(CCH)	C(N[5]C[5]2)(CCHN)(O)	111.1080	0.000	1	111.1080	0.000	1	111.1080	0.000	1	111.1080	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:3:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CH3)2(COO)	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CH3)2(COO)	C(CC[6a]CH)(CCN)(H)	112.2040	0.000	1	112.2040	0.000	1	112.2040	0.000	1	112.2040	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:3:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C(CC[6a]CH)(CH3)2(CCO)	C(CC[6a]CH)(CCO)(CHN)	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C(CC[6a]CH)(CH3)2(CCO)	C(CC[6a]CH)(CCO)(CHN)	113.0030	0.000	1	113.0030	0.000	1	113.0030	0.000	1	113.0030	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:4:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:C-4:C-4:C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(CC3)(NCH)(H)	C(CCHN)(CH3)3	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CC3)(NCH)(H)	C(CCHN)(CH3)3	C(N[5]C[5]2)(CCHN)(O)	113.8580	1.260	4	113.8580	1.589	4	113.8580	1.589	4	113.8862	1.268	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:4:	3:4:1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	N-3:C-4:O-1:	C(N[5]C[5]2)(CC3)(CNO)(H)	C(CN[5]CH)(CH3)3	C(NC[6a]Ir)(CN[5]CH)(O)	C(N[5]C[5]2)(CC3)(CNO)(H)	C(CN[5]CH)(CH3)3	C(NC[6a]Ir)(CN[5]CH)(O)	113.9425	1.251	2	113.9425	1.565	2	113.9425	1.565	2	113.8862	1.268	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:4:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(NNiC)(CC3)(COO)(H)	C(CCHN)(CH3)3	C(CCHN)(ONi)(O)	C(NNiC)(CC3)(COO)(H)	C(CCHN)(CH3)3	C(CCHN)(ONi)(O)	113.0450	0.000	1	113.0450	0.000	1	112.7643	0.059	3	112.7643	0.059	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:4:	4:2:1:	N-3:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(NPdS)(CC3)(COO)(H)	C(CPdHH)(CCHN)(CH3)2	C(CCHN)(OC)(O)	C(NPdS)(CC3)(COO)(H)	C(CPdHH)(CCHN)(CH3)2	C(CCHN)(OC)(O)	112.6240	0.000	2	112.6240	0.000	2	112.7643	0.059	3	112.7643	0.059	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:4:	4:2:2:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-2:	C(N[5]C[5]2)(CC3)(COO)(H)	C(CN[5]CH)(CH3)3	C(CN[5]CH)(ORh)2	C(N[5]C[5]2)(CC3)(COO)(H)	C(CN[5]CH)(CH3)3	C(CN[5]CH)(ORh)2	116.3047	3.238	3	116.3047	10.483	3	116.3047	10.483	3	116.3047	10.483	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CC[6a]CO)(CC[6a]HH)(CCHH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CC[6a]CO)(CC[6a]HH)(CCHH)	C(CC[6a]CH)(CHH)(H)	113.3025	0.920	2	113.3025	0.846	2	112.9543	0.444	4	112.9543	0.444	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:1:	4:4:4:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CC[6a]HO)(CHHO)(CH3)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CC[6a]HO)(CHHO)(CH3)	C(CC[6a]CH)(CHH)(H)	112.6060	0.038	2	112.6060	0.001	2	112.9543	0.444	4	112.9543	0.444	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CC[6a]CO)(H)2	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CC[6a]CO)(H)2	C(CC[6a]CO)(OC)(O)	108.5280	0.000	1	108.5280	0.000	1	108.5280	0.000	1	110.0612	6.950	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	C(C[6]C[6]2)(CC[6a]CO)(H)2	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	C(C[6]C[6]2)(CC[6a]CO)(H)2	C(CC[6a]CO)(OC)(O)	108.3193	0.140	3	108.3193	0.020	3	109.4855	5.453	4	110.0612	6.950	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	C(C[6]C[6]O[6])(CC[6a]CO)(H)2	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	C(C[6]C[6]O[6])(CC[6a]CO)(H)2	C(CC[6a]CO)(OC)(O)	112.9840	0.000	1	112.9840	0.000	1	109.4855	5.453	4	110.0612	6.950	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	N[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:	C(C[6a]C[6a]2)(CN[6a]HH)(CHO)(OH)	C(N[6a]C[6a]2)(CC[6a]CO)(H)2	C(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CN[6a]HH)(CHO)(OH)	C(N[6a]C[6a]2)(CC[6a]CO)(H)2	C(CC[6a]CO)(OH)(H)	113.8970	0.000	1	113.8970	0.000	1	113.8970	0.000	1	110.0612	6.950	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CNO)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CNO)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C(CC[6a]CO)(NC[6a]H)(O)	109.8435	0.170	2	109.8435	0.029	2	109.8435	0.029	2	109.8435	0.029	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:2:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C(CC[6a]CO)(OC)(O)	107.1940	0.000	1	107.1940	0.000	1	107.1940	0.000	1	107.1940	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:2:1:	4:2:2:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:O-2:H-1:	C-4:N-2:O-2:	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OSi)(H)	C(CC[6a]CO)(NS)(OC)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OSi)(H)	C(CC[6a]CO)(NS)(OC)	108.2570	0.000	1	108.2570	0.000	1	108.2570	0.000	1	108.2570	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:2:1:	4:4:3:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C(CC[6a]CO)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C(CC[6a]CO)(CH3)(COO)	109.7610	0.000	1	109.7610	0.000	1	109.7610	0.000	1	109.7610	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CC[6a]CO)(OC)(O)	109.9660	2.430	2	109.9660	5.903	2	110.3323	3.354	3	109.1667	11.245	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CC[6a]CO)(OC)(O)	111.0650	0.000	1	111.0650	0.000	1	110.3323	3.354	3	109.1667	11.245	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	C(CC[6a]CO)(OC)(O)	107.6165	7.116	2	107.6165	50.632	2	108.2925	17.876	4	109.1667	11.245	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	C(CC[6a]CO)(OH)(O)	108.2040	0.000	1	108.2040	0.000	1	108.2925	17.876	4	109.1667	11.245	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OP)	C(C[6a]C[6a]2)(CC[6a]CO)(NHS)(H)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OP)	C(C[6a]C[6a]2)(CC[6a]CO)(NHS)(H)	C(CC[6a]CO)(OC)(O)	109.7330	0.000	1	109.7330	0.000	1	108.2925	17.876	4	109.1667	11.245	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(CC[6a]CO)(OC)(O)	107.1660	0.000	1	107.1660	0.000	1	109.3480	5.503	7	109.3480	5.503	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(CC[6a]CO)(OC[6])(O)	110.5332	1.602	4	110.5332	2.565	4	109.3480	5.503	7	109.3480	5.503	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(H)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(H)	C(CC[6a]CO)(OC)(O)	105.6530	0.000	1	105.6530	0.000	1	109.3480	5.503	7	109.3480	5.503	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	3:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OP)	C(C[6a]C[6a]2)(CC[6a]CO)(CHHN)(H)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OP)	C(C[6a]C[6a]2)(CC[6a]CO)(CHHN)(H)	C(CC[6a]CO)(OC)(O)	110.4840	0.000	1	110.4840	0.000	1	109.3480	5.503	7	109.3480	5.503	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	2:4:1:	C-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	S-2:C-4:O-1:	C(CC[6a]O)(CH3)(COS)(ON)	C(CCCO)(H)3	C(SC[6a])(CCCO)(O)	C(CC[6a]O)(CH3)(COS)(ON)	C(CCCO)(H)3	C(SC[6a])(CCCO)(O)	108.6370	0.000	1	108.6370	0.000	1	108.6370	0.000	1	108.6370	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	3:4:1:	C-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(COS)(ON)	C(CCCO)(H)3	C(C[6a]C[6a]2)(CCCO)(O)	C(CC[6a]O)(CH3)(COS)(ON)	C(CCCO)(H)3	C(C[6a]C[6a]2)(CCCO)(O)	110.0060	0.000	1	110.0060	0.000	1	110.0060	0.000	1	110.0060	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:1:1:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(O)2	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(O)2	108.8280	2.158	5	108.8280	4.656	5	108.8280	4.656	5	108.3695	8.028	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:1:1:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CH3)(CHO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(H)(O)	C(C[6a]C[6a]2)(CH3)(CHO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(H)(O)	112.3250	0.000	1	112.3250	0.000	1	112.3250	0.000	1	108.3695	8.028	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:1:1:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(O)2	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(O)2	105.2455	1.166	2	105.2455	1.360	2	105.2455	1.360	2	108.3695	8.028	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	C-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]O)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OC)(O)	C(CC[6]O)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OC)(O)	110.1010	2.486	2	110.1010	6.181	2	110.1010	6.181	2	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	C[5a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	C(CC[5a]CO)(F)3	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	C(CC[5a]CO)(F)3	C(CC[5a]CO)(OC)(O)	107.3150	0.000	1	107.3150	0.000	1	110.1803	6.842	3	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	C[5a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	C(CC[5a]CO)(F)3	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	C(CC[5a]CO)(F)3	C(CC[5a]CO)(OC)(O)	111.6130	1.170	2	111.6130	1.368	2	110.1803	6.842	3	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	C[6]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:N-2:S-1:	C(C[6]N[6]2)(CH3)(CNS)(OH)	C(CC[6]CO)(H)3	C(CC[6]CO)(NC[6a])(S)	C(C[6]N[6]2)(CH3)(CNS)(OH)	C(CC[6]CO)(H)3	C(CC[6]CO)(NC[6a])(S)	112.7140	0.000	1	112.7140	0.000	1	112.7140	0.000	1	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(OC)(O)	109.2995	3.395	6	109.2995	11.527	6	108.8551	6.488	17	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(OC[5,6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(OC[5,6])(O)	108.8210	0.000	1	108.8210	0.000	1	108.8551	6.488	17	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(OC[5])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(OC[5])(O)	107.3840	3.205	2	107.3840	10.270	2	108.8551	6.488	17	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(OC[6])(O)	108.2802	1.628	5	108.2802	2.650	5	108.8551	6.488	17	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(OH)(O)	108.4505	1.361	2	108.4505	1.853	2	108.8551	6.488	17	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OH)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OH)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(OC)(O)	112.8490	0.000	1	112.8490	0.000	1	108.8551	6.488	17	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(OC)(O)	105.5850	0.000	1	105.5850	0.000	1	105.2210	0.194	3	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(OC[6])(O)	105.3470	0.000	1	105.3470	0.000	1	105.2210	0.194	3	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(OH)(O)	104.7310	0.000	1	104.7310	0.000	1	105.2210	0.194	3	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	N-3:C-4:C-3:C-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(NC[6a]H)(CF3)(COO)(CC)	C(CCCN)(F)3	C(CCCN)(OC)(O)	C(NC[6a]H)(CF3)(COO)(CC)	C(CCCN)(F)3	C(CCCN)(OC)(O)	108.0160	0.000	1	108.0160	0.000	1	108.0160	0.000	1	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:2:1:	N[5a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(N[5a]C[5a,6a]2)(CH3)(COO)(OC)	C(CN[5a]CO)(H)3	C(CN[5a]CO)(OC)(O)	C(N[5a]C[5a,6a]2)(CH3)(COO)(OC)	C(CN[5a]CO)(H)3	C(CN[5a]CO)(OC)(O)	109.7910	0.109	2	109.7910	0.012	2	109.7910	0.012	2	108.8709	6.764	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CF3)(CCH)(OSi)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CF3)(CCH)(OSi)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(CC[6a]H)(H)	108.7850	0.000	1	108.7850	0.000	1	108.7850	0.000	1	107.6572	4.211	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:N-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CF3)(CNO)(OH)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CF3)(CNO)(OH)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(NCH)(O)	106.4070	0.000	1	106.4070	0.000	1	108.2092	3.330	6	107.6572	4.211	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(NCH)(O)	106.5130	0.000	1	106.5130	0.000	1	108.2092	3.330	6	107.6572	4.211	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(NC[6]H)(O)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(NC[6]H)(O)	110.5530	0.000	1	110.5530	0.000	1	108.2092	3.330	6	107.6572	4.211	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C(CC[6a]CO)(F)3	C(CC[6a]CO)(NC[6a]H)(O)	108.5940	1.514	3	108.5940	2.293	3	108.2092	3.330	6	107.6572	4.211	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(CC[6a]C)(H)	109.0525	0.371	2	109.0525	0.138	2	109.0525	0.138	2	107.6572	4.211	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(CNO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(CNO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(NCH)(O)	104.0700	0.000	1	104.0700	0.000	1	105.8498	4.561	4	107.6572	4.211	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(OC)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(NC[6a]H)(O)	106.7505	2.982	2	106.7505	8.892	2	105.8498	4.561	4	107.6572	4.211	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(OH)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(OH)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(NC[6a]H)(O)	105.8280	0.000	1	105.8280	0.000	1	105.8498	4.561	4	107.6572	4.211	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:3:3:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:N-3:N-3:	C(C[6a]C[6a]2)(CH3)(CNN)(OH)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(NHH)2	C(C[6a]C[6a]2)(CH3)(CNN)(OH)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(NHH)2	111.7580	0.000	1	111.7580	0.000	1	111.7580	0.000	1	111.7580	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:4:1:	C-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CH3)(COO)(OH)	C(CCCO)(H)3	C(C[6]C[5,6]C[6]C)(CCCO)(O)	C(CC[6]O)(CH3)(COO)(OH)	C(CCCO)(H)3	C(C[6]C[5,6]C[6]C)(CCCO)(O)	111.4270	0.000	1	111.4270	0.000	1	110.2530	2.757	2	108.5968	3.279	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:4:1:	C-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CH3)(COO)(OH)	C(CCCO)(H)3	C(C[6]C[6]2C)(CCCO)(O)	C(CC[6]O)(CH3)(COO)(OH)	C(CCCO)(H)3	C(C[6]C[6]2C)(CCCO)(O)	109.0790	0.000	1	109.0790	0.000	1	110.2530	2.757	2	108.5968	3.279	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:4:1:	C[6a]-3:C-4:C-3:C-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CH3)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CH3)(O)	105.3840	0.000	1	105.3840	0.000	1	107.9272	3.118	5	108.5968	3.279	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:4:1:	C[6a]-3:C-4:C-3:C-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(CC[6a]CC)(H)3	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(CC[6a]CC)(H)3	C(CC[6a]CC)2(O)	108.5630	1.209	4	108.5630	1.462	4	107.9272	3.118	5	108.5968	3.279	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:1:1:1:	4:4:1:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(OH)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(OH)	C(CC[6a]CO)(H)3	C(CC[6a]CO)(CC[6a]HH)(O)	108.6320	0.000	1	108.6320	0.000	1	108.6320	0.000	1	108.5968	3.279	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:2:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:N-2:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C(CC[6a]CO)(NN)(H)2	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C(CC[6a]CO)(NN)(H)2	C(CC[6a]CO)(OC)(O)	106.8600	0.000	1	106.8600	0.000	1	106.8600	0.000	1	108.9727	3.467	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:2:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHO)(COO)(OH)	C(CC[6a]CO)(OC)(H)2	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CHHO)(COO)(OH)	C(CC[6a]CO)(OC)(H)2	C(CC[6a]CO)(OH)(O)	110.0290	0.488	2	110.0290	0.238	2	110.0290	0.238	2	108.9727	3.467	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:2:2:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-2:O-2:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHO)(COO)(OC)	C(CC[6a]CO)(CC)(OH)(H)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OC)	C(CC[6a]CO)(CC)(OH)(H)	C(CC[6a]CO)(OC)(O)	107.5690	0.000	1	107.5690	0.000	1	108.3140	1.110	2	108.4394	0.330	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:2:2:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-2:O-2:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	C(CC[6a]CO)(CC)(OH)(H)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	C(CC[6a]CO)(CC)(OH)(H)	C(CC[6a]CO)(OC)(O)	109.0590	0.000	1	109.0590	0.000	1	108.3140	1.110	2	108.4394	0.330	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:2:2:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:O-2:O-2:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	C(CC[6a]CO)(OC)2(H)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	C(CC[6a]CO)(OC)2(H)	C(CC[6a]CO)(OC)(O)	108.3865	0.217	2	108.3865	0.047	2	108.5230	0.079	3	108.4394	0.330	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:2:2:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:O-2:O-2:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	C(CC[6a]CO)(OC)2(H)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	C(CC[6a]CO)(OC)2(H)	C(CC[6a]CO)(OH)(O)	108.7960	0.000	1	108.7960	0.000	1	108.5230	0.079	3	108.4394	0.330	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(OC)	C(CC[6a]CO)(CCH)(H)2	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OC)	C(CC[6a]CO)(CCH)(H)2	C(CC[6a]CO)(OC)(O)	108.6510	0.000	1	108.6510	0.000	1	108.8904	0.974	5	108.5717	3.292	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CC[6a]CO)(CCC)(H)2	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CC[6a]CO)(CCC)(H)2	C(CC[6a]CO)(OC)(O)	107.5300	0.000	1	107.5300	0.000	1	108.8904	0.974	5	108.5717	3.292	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CC[6a]CO)(CCH)(H)2	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CC[6a]CO)(CCH)(H)2	C(CC[6a]CO)(OC)(O)	109.0095	0.323	2	109.0095	0.104	2	108.8904	0.974	5	108.5717	3.292	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CC[6a]CO)(COO)(H)2	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CC[6a]CO)(COO)(H)2	C(CC[6a]CO)(OC)(O)	110.2520	0.000	1	110.2520	0.000	1	108.8904	0.974	5	108.5717	3.292	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(COO)(OC)	C(CC[6a]CO)(NCC)(H)2	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OC)	C(CC[6a]CO)(NCC)(H)2	C(CC[6a]CO)(OC)(O)	106.6830	0.700	2	106.6830	0.490	2	107.9557	7.649	4	108.5717	3.292	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C(CC[6a]CO)(NCH)(H)2	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C(CC[6a]CO)(NCH)(H)2	C(CC[6a]CO)(OC)(O)	106.4020	0.000	1	106.4020	0.000	1	107.9557	7.649	4	108.5717	3.292	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C(CC[6a]CO)(NOO)(H)2	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C(CC[6a]CO)(NOO)(H)2	C(CC[6a]CO)(OC)(O)	112.0550	0.000	1	112.0550	0.000	1	107.9557	7.649	4	108.5717	3.292	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:S-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	C(CC[6a]CS)(CNO)(H)2	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	C(CC[6a]CS)(CNO)(H)2	C(CC[6a]CS)(OC)(O)	109.4420	0.000	1	109.4420	0.000	1	109.4420	0.000	1	108.5717	3.292	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	C(CC[6a]CO)(CNO)(H)2	C(CC[6a]CO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	C(CC[6a]CO)(CNO)(H)2	C(CC[6a]CO)(CC[6a]H)(H)	107.4480	0.000	1	107.4480	0.000	1	107.4480	0.000	1	107.4480	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:3:3:2:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:C-3:O-2:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	C(CC[6a]CO)(CCH)(COO)(OH)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	C(CC[6a]CO)(CCH)(COO)(OH)	C(CC[6a]CO)(OC)(O)	109.0470	0.000	1	109.0470	0.000	1	109.0470	0.000	1	109.0470	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:4:1:1:	4:1:1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CCHH)(CHO)(OH)	C(CC[6a]CO)(CCHH)(H)2	C(CC[6a]CO)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(OH)	C(CC[6a]CO)(CCHH)(H)2	C(CC[6a]CO)(H)(O)	108.4970	0.000	1	108.4970	0.000	1	108.4970	0.000	1	108.4970	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:N-2:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(NC)	C(CC[6a]CN)(CClCH)(H)2	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NC)	C(CC[6a]CN)(CClCH)(H)2	C(CC[6a]CN)(OC)(O)	113.6200	0.000	1	113.6200	0.000	1	113.6200	0.000	1	113.6200	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:4:1:1:	4:2:3:	C[6a]-3:C-4:C-3:C-2:	C-4:C-4:H-1:H-1:	C-4:O-2:C-3:	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C(CC[6a]CC)(CH3)(H)2	C(CC[6a]CC)(OC[6a])(CCI)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C(CC[6a]CC)(CH3)(H)2	C(CC[6a]CC)(OC[6a])(CCI)	111.4310	0.000	1	111.4310	0.000	1	111.4310	0.000	1	111.4310	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:4:1:1:	4:4:1:	C[6a]-3:C-4:C-3:C-2:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C(CC[6a]CC)(CH3)(H)2	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C(CC[6a]CC)(CH3)(H)2	C(CC[6a]CC)2(O)	109.7360	0.194	2	109.7360	0.038	2	109.7360	0.038	2	108.3987	5.384	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:4:1:1:	4:4:1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCHH)(CCO)(OH)	C(CC[6a]CO)(CCCH)(H)2	C(CC[6a]CO)(CH3)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(OH)	C(CC[6a]CO)(CCCH)(H)2	C(CC[6a]CO)(CH3)(O)	105.7240	0.000	1	105.7240	0.000	1	105.7240	0.000	1	108.3987	5.384	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:4:2:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	C(CC[6a]CO)(CH3)(OH)(H)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	C(CC[6a]CO)(CH3)(OH)(H)	C(CC[6a]CO)(OC)(O)	107.2425	0.974	2	107.2425	0.948	2	107.2425	0.948	2	107.2425	0.948	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:4:2:1:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHO)(CNO)(OH)	C(CC[6a]CO)(CH3)(OH)(H)	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHO)(CNO)(OH)	C(CC[6a]CO)(CH3)(OH)(H)	C(CC[6a]CO)(NC[6a]H)(O)	111.5670	0.000	1	111.5670	0.000	1	111.5670	0.000	1	111.5670	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6]-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	C(CC[6a]CO)(OC)(O)	110.6700	0.000	1	110.6700	0.000	1	110.6700	0.000	1	110.6700	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:C-2:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCH)(COO)(CN)	C(CC[6a]CC)(CCHH)2(H)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(CN)	C(CC[6a]CC)(CCHH)2(H)	C(CC[6a]CC)(OC)(O)	110.6450	0.000	1	110.6450	0.000	1	110.6450	0.000	1	109.3343	4.202	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:2:	4:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:N-2:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCH)(COO)(NC)	C(CC[6a]CN)(CCHH)(CF3)(H)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(NC)	C(CC[6a]CN)(CCHH)(CF3)(H)	C(CC[6a]CN)(OC)(O)	108.6790	2.414	2	108.6790	5.828	2	108.6790	5.828	2	109.3343	4.202	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]CC)(O)	107.6110	0.000	1	107.6110	0.000	1	107.6110	0.000	1	107.7250	0.026	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C(N[5]C[5]2)(CC[6a]CN)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C(N[5]C[5]2)(CC[6a]CN)(O)	107.8390	0.000	1	107.8390	0.000	1	107.8390	0.000	1	107.7250	0.026	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	3:4:1:1:	4:2:1:	C[6]-3:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]2)(CC[6a]HH)(COO)2	C(C[6a]C[6a]2)(CC[6]CC)(H)2	C(CC[6]CC)(OC)(O)	C(C[6]C[6]2)(CC[6a]HH)(COO)2	C(C[6a]C[6a]2)(CC[6]CC)(H)2	C(CC[6]CC)(OC)(O)	108.9253	1.847	4	108.9253	3.412	4	108.9253	3.412	4	108.7462	1.873	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	3:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C-4:Cl-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	C(C[6a]C[6a]2)(CC[6a]CC)(Cl)(H)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	C(C[6a]C[6a]2)(CC[6a]CC)(Cl)(H)	C(CC[6a]CC)(OC)(O)	108.0025	0.975	2	108.0025	0.951	2	108.0025	0.951	2	108.7462	1.873	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	3:4:1:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]CC)(H)2	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]CC)(H)2	C(CC[6a]CC)(OC)(O)	109.2265	1.398	4	109.2265	1.953	4	109.2265	1.953	4	108.7462	1.873	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	3:4:1:1:	4:2:1:	N-3:C-4:C-3:C-3:	N-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NC[6a]C)(CHHN)(CCO)(COO)	C(NC[6a]C)(CCCN)(H)2	C(CCCN)(OC)(O)	C(NC[6a]C)(CHHN)(CCO)(COO)	C(NC[6a]C)(CCCN)(H)2	C(CCCN)(OC)(O)	108.1710	0.860	2	108.1710	0.739	2	108.1710	0.739	2	108.7462	1.873	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	3:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(CC[6a]CC)(CHH)(H)	110.5410	0.000	1	110.5410	0.000	1	110.5410	0.000	1	110.5410	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	3:4:1:1:	4:4:1:	N-3:C-4:C-3:C-3:	N-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(NC[6a]C)(CHHN)(CCO)(COO)	C(NC[6a]C)(CCCN)(H)2	C(CCCN)(CH3)(O)	C(NC[6a]C)(CHHN)(CCO)(COO)	C(NC[6a]C)(CCCN)(H)2	C(CCCN)(CH3)(O)	113.0875	0.675	2	113.0875	0.456	2	113.0875	0.456	2	113.0875	0.456	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	3:4:2:1:	4:2:1:	C[6a]-3:C-4:N-3:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CN)(OH)(H)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CN)(OH)(H)	C(CC[6a]CN)(OC)(O)	103.9880	0.000	1	103.9880	0.000	1	103.9880	0.000	1	103.9880	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C(CC[6a]CN)(OC)(O)	106.6220	0.000	1	106.6220	0.000	1	106.6220	0.000	1	109.1500	3.892	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C(CC[6a]CN)(OC)(O)	109.0595	2.323	2	109.0595	5.396	2	109.0595	5.396	2	109.1500	3.892	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:N-3:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	C(C[6a]C[6a]2)(CC[6a]CN)(NHS)(H)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	C(C[6a]C[6a]2)(CC[6a]CN)(NHS)(H)	C(CC[6a]CN)(OC)(O)	110.7240	0.000	1	110.7240	0.000	1	110.5045	0.096	2	109.1500	3.892	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:N-3:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C(CC[6a]CN)(OC)(O)	110.2850	0.000	1	110.2850	0.000	1	110.5045	0.096	2	109.1500	3.892	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:1:1:1:	3:4:1:	C-3:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(CCO)2	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)(CH3)(CCO)2	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(O)	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:1:1:1:	3:4:4:	O-3:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(OZn2)(CH3)(CCH)(CCN)	C(CCCO)(H)3	C(NC[6a]Zn)(CCCO)(CH3)	C(OZn2)(CH3)(CCH)(CCN)	C(CCCO)(H)3	C(NC[6a]Zn)(CCCO)(CH3)	111.5840	0.000	1	111.5840	0.000	1	111.5840	0.000	1	111.5840	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:1:1:1:	4:1:1:	C[6a]-3:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)(CHH)2	C(CC[6a]CC)(H)3	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)2	C(CC[6a]CC)(H)3	C(CC[6a]CC)(H)2	107.9490	2.110	2	107.9490	4.452	2	107.9490	4.452	2	107.8057	2.288	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:1:1:1:	4:1:1:	C[6a]-3:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(H)(O)	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(H)(O)	107.5190	0.000	1	107.5190	0.000	1	107.5190	0.000	1	107.8057	2.288	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	110.2347	2.601	3	110.2347	6.764	3	110.2347	6.764	3	110.2347	6.764	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:1:1:1:	4:2:2:	C[6]-3:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(C[6]C[6]N[6])(CH3)(COO)2	C(CC[6]CC)(H)3	C(CC[6]CC)(OCu)(OC)	C(C[6]C[6]N[6])(CH3)(COO)2	C(CC[6]CC)(H)3	C(CC[6]CC)(OCu)(OC)	111.0870	0.267	4	111.0870	0.071	4	111.0870	0.071	4	111.0870	0.071	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:1:1:1:	4:3:1:	O-3:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(OZn2)(CH3)(CCH)(CCN)	C(CCCO)(H)3	C(CCCO)(CCO)(H)	C(OZn2)(CH3)(CCH)(CCN)	C(CCCO)(H)3	C(CCCO)(CCO)(H)	111.6460	0.000	1	111.6460	0.000	1	111.6460	0.000	1	111.6460	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:1:1:1:	4:4:1:	C-3:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]O)(CH3)(CCO)2	C(CC3)(H)3	C(CC3)(CH3)(O)	C(CC[6a]O)(CH3)(CCO)2	C(CC3)(H)3	C(CC3)(CH3)(O)	110.5010	3.852	2	110.5010	14.840	2	110.5010	14.840	2	109.8386	4.720	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:1:1:1:	4:4:1:	C[6a]-3:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CC[6a]CH)(O)	109.7290	0.000	1	109.7290	0.000	1	109.3970	1.288	3	109.8386	4.720	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:1:1:1:	4:4:1:	C[6a]-3:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)2(O)	109.2310	1.553	2	109.2310	2.411	2	109.3970	1.288	3	109.8386	4.720	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:2:1:1:	4:2:1:	C[5a]-3:C-4:C-3:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C(CC[5a]CC)(OC)(H)2	C(CC[5a]CC)(OC)(O)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C(CC[5a]CC)(OC)(H)2	C(CC[5a]CC)(OC)(O)	113.1090	0.000	1	113.1090	0.000	1	113.1090	0.000	1	109.7540	22.512	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:2:1:1:	4:2:1:	C[6a]-3:C-4:C-3:N-3:	C-4:C-2:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	C(CC[6a]CN)(CN)(H)2	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	C(CC[6a]CN)(CN)(H)2	C(CC[6a]CN)(OC)(O)	106.3990	0.000	1	106.3990	0.000	1	106.3990	0.000	1	109.7540	22.512	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:2:1:1:	4:4:1:	C[5a]-3:C-4:C-3:C-3:	C-4:O-2:H-1:H-1:	C-4:C-4:O-1:	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C(CC[5a]CC)(OC)(H)2	C(CC[5a]CC)(CCHH)(O)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C(CC[5a]CC)(OC)(H)2	C(CC[5a]CC)(CCHH)(O)	109.0130	0.000	1	109.0130	0.000	1	109.0130	0.000	1	109.0130	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:3:1:1:	4:1:1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C(CC[6a]CC)(H)(O)	108.7500	0.218	2	108.7500	0.047	2	108.7500	0.047	2	108.7500	0.047	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C(CC[6a]CC)(CCH)(H)2	C(CC[6a]CC)(NN)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C(CC[6a]CC)(CCH)(H)2	C(CC[6a]CC)(NN)(H)	109.6530	0.000	1	109.6530	0.000	1	110.1035	0.406	2	110.9753	2.421	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C(CC[6a]CC)(NC[6a])(H)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C(CC[6a]CC)(NC[6a])(H)	110.5540	0.000	1	110.5540	0.000	1	110.1035	0.406	2	110.9753	2.421	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C(CC[6a]CC)(OC)(O)	112.3620	0.000	1	112.3620	0.000	1	111.4527	4.692	3	110.9753	2.421	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C(CC[6a]CC)(OC)(O)	110.9980	2.854	2	110.9980	8.145	2	111.4527	4.692	3	110.9753	2.421	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	C(CC[6a]CN)(CCH)(H)2	C(CC[6a]CN)(OC[6])(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	C(CC[6a]CN)(CCH)(H)2	C(CC[6a]CN)(OC[6])(O)	112.2450	0.000	1	112.2450	0.000	1	112.2450	0.000	1	110.9753	2.421	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-3:N-3:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	C(CC[6a]CN)(NCC)(H)2	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	C(CC[6a]CN)(NCC)(H)2	C(CC[6a]CN)(OC)(O)	110.0170	0.000	1	110.0170	0.000	1	110.0170	0.000	1	110.9753	2.421	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C(CC[6a]CC)(CCH)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C(CC[6a]CC)(CCH)(H)2	C(CC[6a]CC)(CHH)(H)	114.6010	0.000	1	114.6010	0.000	1	114.6010	0.000	1	114.6010	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:3:3:1:	4:2:1:	C[6a]-3:C-4:C-3:N-3:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	C(CC[6a]CN)(OC)(O)	112.2780	0.000	1	112.2780	0.000	1	112.2780	0.000	1	112.2780	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:4:1:1:	4:1:1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C(CC[6a]CC)(CCHH)(H)2	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C(CC[6a]CC)(CCHH)(H)2	C(CC[6a]CC)(H)(O)	112.1290	0.000	1	112.1290	0.000	1	112.1290	0.000	1	112.1290	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:C-3:Br-1:	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C(CC[6a]CC)(CCHH)(H)2	C(CC[6a]CC)(CHH)(Br)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C(CC[6a]CC)(CCHH)(H)2	C(CC[6a]CC)(CHH)(Br)	110.3560	0.000	1	110.3560	0.000	1	110.3560	0.000	1	110.3560	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:3:	4:4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[5a,6a]C[6a])(CCCH)(COO)2	C(CC[6a]CC)(CCHH)(CH3)(H)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(CCCH)(COO)2	C(CC[6a]CC)(CCHH)(CH3)(H)	C(CC[6a]CC)(OC)(O)	107.5697	2.202	4	107.5697	4.850	4	107.5697	4.850	4	107.5697	4.850	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:4:	3:4:1:1:	3:4:1:	C[5a]-3:C-4:C-3:C-4:	B[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a]O[5a])(CB[5]HH)(CC[6a]O)(CH3)	C(B[5]O[5]2)(CC[5a]CC)(H)2	C(C[6a]C[6a]2)(CC[5a]CC)(O)	C(C[5a]C[5a]O[5a])(CB[5]HH)(CC[6a]O)(CH3)	C(B[5]O[5]2)(CC[5a]CC)(H)2	C(C[6a]C[6a]2)(CC[5a]CC)(O)	108.5790	0.000	1	108.5790	0.000	1	108.5790	0.000	1	107.5795	1.998	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:4:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:C-4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	106.5800	0.000	1	106.5800	0.000	1	106.5800	0.000	1	107.5795	1.998	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:4:	3:4:3:1:	3:4:1:	N[6]-3:C-4:C-3:C-4:	C[6a]-3:C-4:C-3:H-1:	N[6]-3:C-4:O-1:	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	C(N[6]C[6,6a]C[6])(CN[6]CC)(O)	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	C(N[6]C[6,6a]C[6])(CN[6]CC)(O)	108.4280	0.000	1	108.4280	0.000	1	108.4280	0.000	1	108.4280	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:4:	3:4:4:1:	3:4:1:	C[6a]-3:C-4:C-3:C-4:	C[6a]-3:C-4:C-4:H-1:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CC3)(H)	C(N[5a]C[5a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CC3)(H)	C(N[5a]C[5a]2)(CC[6a]CC)(O)	107.5320	0.000	1	107.5320	0.000	1	107.5320	0.000	1	107.5320	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:4:	4:1:1:1:	3:4:1:	C[5a]-3:C-4:C-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a]O[5a])(CB[5]HH)(CC[6a]O)(CH3)	C(CC[5a]CC)(H)3	C(C[6a]C[6a]2)(CC[5a]CC)(O)	C(C[5a]C[5a]O[5a])(CB[5]HH)(CC[6a]O)(CH3)	C(CC[5a]CC)(H)3	C(C[6a]C[6a]2)(CC[5a]CC)(O)	108.8970	0.000	1	108.8970	0.000	1	108.8970	0.000	1	108.3413	2.685	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:4:	4:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	C(CC[6a]CC)(H)3	C(N[5a]C[5a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	C(CC[6a]CC)(H)3	C(N[5a]C[5a]2)(CC[6a]CC)(O)	109.6300	0.000	1	109.6300	0.000	1	109.6300	0.000	1	108.3413	2.685	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:4:	4:1:1:1:	3:4:1:	N[6]-3:C-4:C-3:C-4:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	C(CN[6]CC)(H)3	C(N[6]C[6,6a]C[6])(CN[6]CC)(O)	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	C(CN[6]CC)(H)3	C(N[6]C[6,6a]C[6])(CN[6]CC)(O)	106.4970	0.000	1	106.4970	0.000	1	106.4970	0.000	1	108.3413	2.685	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:3:4:	4:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:C-4:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C(CC[6a]CC)(CCH)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C(CC[6a]CC)(CCH)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	107.8570	0.000	1	107.8570	0.000	1	107.8570	0.000	1	107.8570	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	3:4:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CF3)(H)	C(CC[6a]O)(CCCH)(OSi)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CN[5]O)(CCHO)(CF3)(H)	C(CC[6a]O)(CCCH)(OSi)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	107.2785	0.093	2	107.2785	0.009	2	107.2785	0.009	2	107.2785	0.009	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	3:4:4:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(CCHH)(H)	C(CC[6a]O)(CCCH)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(CCHH)(H)	C(CC[6a]O)(CCCH)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	109.2273	1.908	3	109.2273	3.642	3	108.9929	1.226	10	108.9929	1.226	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	3:4:4:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(CH3)(H)	C(CC[6a]O)(CCCH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(CH3)(H)	C(CC[6a]O)(CCCH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	108.8924	0.766	7	108.8924	0.586	7	108.9929	1.226	10	108.9929	1.226	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(CH3)2(H)	C(CCCH)(H)3	C(C[5a]C[5a]2)(C[5]C[5]2)(CCCH)	C(CC[5a]C[5])(CH3)2(H)	C(CCCH)(H)3	C(C[5a]C[5a]2)(C[5]C[5]2)(CCCH)	112.1348	3.062	6	112.1348	9.378	6	112.1348	9.378	6	112.5939	4.848	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(CC[5a]2)(CH3)2(H)	C(CCCH)(H)3	C(C[5a]C[5a]N[5a])2(CCCH)	C(CC[5a]2)(CH3)2(H)	C(CCCH)(H)3	C(C[5a]C[5a]N[5a])2(CCCH)	113.2309	1.233	12	113.2309	1.519	12	113.2309	1.519	12	112.5939	4.848	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	C(CC[6]N)(CH3)2(H)	C(CCCH)(H)3	C(C[6]C[6]N[6])(NC[6a]Ni)(CCCH)	C(CC[6]N)(CH3)2(H)	C(CCCH)(H)3	C(C[6]C[6]N[6])(NC[6a]Ni)(CCCH)	112.3210	2.571	2	112.3210	6.610	2	112.3210	6.610	2	112.5939	4.848	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CC[6a]2)(CCCH)	C(CC[6a]C)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CC[6a]2)(CCCH)	111.3710	3.299	2	111.3710	10.886	2	111.5078	10.100	4	112.5939	4.848	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	C(CC[6a]C)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	111.6445	4.397	2	111.6445	19.338	2	111.5078	10.100	4	112.5939	4.848	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:Br-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)2(Br)	C(CBrCC)(H)3	C(C[6a]C[6a]2)(CBrCC)(O)	C(CC[6a]O)(CH3)2(Br)	C(CBrCC)(H)3	C(C[6a]C[6a]2)(CBrCC)(O)	112.6970	2.577	2	112.6970	6.639	2	112.6970	6.639	2	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:Cl-1:Cl-1:Cl-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCl3)(CH3)(H)	C(CCCH)(Cl)3	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCl3)(CH3)(H)	C(CCCH)(Cl)3	C(N[5]C[5]2)(CCCH)(O)	109.5210	0.000	1	109.5210	0.000	1	109.5210	0.000	1	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:F-1:F-1:F-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CF3)(H)	C(CCCH)(F)3	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CN[5]O)(CCHO)(CF3)(H)	C(CCCH)(F)3	C(N[5]C[5,6a]C[5])(CCCH)(O)	109.8755	0.655	2	109.8755	0.430	2	109.8755	0.430	2	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5,6a]N[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5,6a]N[5])(CCCH)(H)	110.7952	0.646	6	110.7952	0.417	6	110.5004	0.567	20	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]2)(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]2)(CCCH)(H)	110.3438	0.630	4	110.3438	0.397	4	110.5004	0.567	20	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]N[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]N[5])(CCCH)(H)	110.0212	0.585	6	110.0212	0.342	6	110.5004	0.567	20	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]O[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]O[5])(CCCH)(H)	111.3325	0.346	2	111.3325	0.120	2	110.5004	0.567	20	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]S[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]S[5])(CCCH)(H)	110.5350	1.510	2	110.5350	2.281	2	110.5004	0.567	20	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C(CC[5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5,6,6]C[5])(CCCH)(O)	C(CC[5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5,6,6]C[5])(CCCH)(O)	112.9160	0.000	1	112.9160	0.000	1	110.3560	13.107	2	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C(CC[5]O)(CCHO)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5]2)(CCCH)(O)	C(CC[5]O)(CCHO)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5]2)(CCCH)(O)	107.7960	0.000	1	107.7960	0.000	1	110.3560	13.107	2	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:H-1:	C(CC[5a]H)(CH3)2(H)	C(CCCH)(H)3	C(C[5a]C[5a]N[5a])(CCCH)(H)	C(CC[5a]H)(CH3)2(H)	C(CCCH)(H)3	C(C[5a]C[5a]N[5a])(CCCH)(H)	108.7895	3.006	2	108.7895	9.036	2	108.7895	9.036	2	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5a]C[5a]2)(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5a]C[5a]2)(CCCH)(O)	110.3745	2.233	4	110.3745	4.986	4	110.1120	3.181	12	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5a]C[5a]N[5a])(CCCH)(O)	109.8237	2.182	4	109.8237	4.761	4	110.1120	3.181	12	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5a]N[5a]S[5a])(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5a]N[5a]S[5a])(CCCH)(O)	110.1377	1.310	4	110.1377	1.715	4	110.1120	3.181	12	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CH3)2(H)	C(CCCH)(H)3	C(C[6]C[6]N[6])(CCCH)(H)	C(CC[6]H)(CH3)2(H)	C(CCCH)(H)3	C(C[6]C[6]N[6])(CCCH)(H)	110.1876	0.474	8	110.1876	0.225	8	110.1876	0.225	8	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:O-1:	C(CC[6]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6]C[6]2)(CCCH)(O)	109.3002	1.490	5	109.3002	2.219	5	109.4841	2.617	23	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:O-1:	C(CC[6]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6]C[6]2)(CCCH)(O)	109.5352	1.689	18	109.5352	2.852	18	109.4841	2.617	23	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	108.5019	0.867	7	108.5019	0.751	7	109.8143	2.748	51	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	111.1827	0.566	3	111.1827	0.320	3	109.8143	2.748	51	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	111.2377	0.397	3	111.2377	0.157	3	109.8143	2.748	51	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	108.9057	1.829	7	108.9057	3.346	7	109.8143	2.748	51	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHN)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHN)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	107.6810	0.000	1	107.6810	0.000	1	109.8143	2.748	51	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHO)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHO)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	110.8550	0.000	1	110.8550	0.000	1	109.8143	2.748	51	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	109.7163	0.858	6	109.7163	0.737	6	109.8143	2.748	51	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6,6a]2)(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6,6a]2)(CCCH)(O)	109.5720	1.764	2	109.5720	3.110	2	109.8143	2.748	51	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6,6a]C[6a])(CCCH)(O)	109.6135	1.524	4	109.6135	2.322	4	109.8143	2.748	51	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	110.3150	1.407	2	110.3150	1.980	2	109.8143	2.748	51	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	110.5594	1.975	14	110.5594	3.899	14	109.8143	2.748	51	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHO)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CHHO)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	108.5210	0.000	1	108.5210	0.000	1	109.8143	2.748	51	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCF)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCCF)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	106.7880	2.372	2	106.7880	5.625	2	108.9117	2.324	39	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCO)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCCO)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,5,6]S[5])(CCCH)(O)	105.9510	0.895	2	105.9510	0.801	2	108.9117	2.324	39	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCO)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCCO)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	107.8540	0.000	1	107.8540	0.000	1	108.9117	2.324	39	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,5,6]S[5])(CCCH)(O)	107.2450	0.000	1	107.2450	0.000	1	108.9117	2.324	39	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,6]O[5])(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,6]O[5])(CCCH)(O)	109.7120	0.000	1	109.7120	0.000	1	108.9117	2.324	39	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	108.9645	1.152	4	108.9645	1.328	4	108.9117	2.324	39	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHN)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CN[5]O)(CCHN)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,6a]C[5])(CCCH)(O)	107.3900	0.000	1	107.3900	0.000	1	108.9117	2.324	39	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,5,6]S[5])(CCCH)(O)	108.3010	0.000	1	108.3010	0.000	1	108.9117	2.324	39	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	109.2327	1.607	10	109.2327	2.581	10	108.9117	2.324	39	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCl3)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCl3)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	109.9320	0.000	1	109.9320	0.000	1	108.9117	2.324	39	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)2(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CH3)2(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	109.7965	1.007	10	109.7965	1.015	10	108.9117	2.324	39	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CHHN)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CHHN)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	109.1750	0.000	1	109.1750	0.000	1	108.9117	2.324	39	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CHHS)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CHHS)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	109.0803	0.744	4	109.0803	0.554	4	108.9117	2.324	39	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCCO)(CH3)(H)	C(CCCH)(H)3	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCCO)(CH3)(H)	C(CCCH)(H)3	C(N[6]C[6]2)(CCCH)(O)	107.1640	0.000	1	107.1640	0.000	1	108.5853	2.436	8	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(N[6]C[6]2)(CCCH)(O)	109.5808	0.909	5	109.5808	0.826	5	108.5853	2.436	8	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHO)(CH3)(H)	C(CCCH)(H)3	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHO)(CH3)(H)	C(CCCH)(H)3	C(N[6]C[6]2)(CCCH)(O)	106.8070	0.670	2	106.8070	0.449	2	108.5853	2.436	8	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:N-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:F-1:	C(CC[5]F)(CH3)(NH3)(H)	C(CCHN)(H)3	C(C[5]C[5]2)(CCHN)(F)	C(CC[5]F)(CH3)(NH3)(H)	C(CCHN)(H)3	C(C[5]C[5]2)(CCHN)(F)	113.0840	0.000	1	113.0840	0.000	1	113.0840	0.000	1	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:C-4:N-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(NH3)(H)	C(CCHN)(H)3	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CH3)(NH3)(H)	C(CCHN)(H)3	C(N[5]C[5]2)(CCHN)(O)	110.4330	0.008	2	110.4330	0.000	2	110.4330	0.000	2	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(NCHH)(CH3)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NCHH)(CH3)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(O)	109.6758	1.267	18	109.6758	1.607	18	109.8273	1.953	19	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(NHHO)(CH3)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NHHO)(CH3)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(O)	112.5540	0.000	1	112.5540	0.000	1	109.8273	1.953	19	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(NCHH)(CH3)(H)	C(CCHN)(H)3	C(N[5]C[5,6]C[5])(CCHN)(O)	C(CN[5]O)(NCHH)(CH3)(H)	C(CCHN)(H)3	C(N[5]C[5,6]C[5])(CCHN)(O)	109.6670	0.318	3	109.6670	0.101	3	109.6670	0.101	3	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:1:	C-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(NCHH)(CH3)(H)	C(CCHN)(H)3	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(NCHH)(CH3)(H)	C(CCHN)(H)3	C(N[6]C[6]2)(CCHN)(O)	113.2670	0.000	1	113.2670	0.000	1	113.2670	0.000	1	109.7125	2.621	196	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:O-2:	C(CC[5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	C(CC[5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	109.7590	0.669	2	109.7590	0.447	2	110.1357	0.189	6	111.0707	2.065	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:O-2:	C(CC[5]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]2)(CCCH)(OH)	C(CC[5]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]2)(CCCH)(OH)	110.3240	0.153	4	110.3240	0.023	4	110.1357	0.189	6	111.0707	2.065	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:O-2:	C(CC[6]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6]C[6]2)(CCCH)(OH)	C(CC[6]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6]C[6]2)(CCCH)(OH)	110.3495	0.764	2	110.3495	0.584	2	110.3495	0.584	2	111.0707	2.065	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(NN)	C(CC[6a]N)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(NN)	112.1893	0.937	4	112.1893	0.877	4	111.9862	1.295	6	111.0707	2.065	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(NO)	C(CC[6a]N)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(NO)	111.5800	1.830	2	111.5800	3.349	2	111.9862	1.295	6	111.0707	2.065	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C(CC[6a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)	C(CC[6a]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)	111.8505	3.231	2	111.8505	10.438	2	111.8505	10.438	2	111.0707	2.065	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:3:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5,5,6]N[5])(CCCH)(CCH)	C(CC[5]C)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5,5,6]N[5])(CCCH)(CCH)	111.0385	2.048	2	111.0385	4.196	2	111.6082	3.838	4	111.2144	4.647	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:3:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]N[5])(CCCH)(CCH)	C(CC[5]C)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]N[5])(CCCH)(CCH)	112.1780	2.454	2	112.1780	6.020	2	111.6082	3.838	4	111.2144	4.647	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:3:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	C(CC[6a]N)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(NRhH)	C(CC[6a]N)(CH3)2(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(NRhH)	111.1168	2.581	6	111.1168	6.660	6	111.1168	6.660	6	111.2144	4.647	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:3:	C-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(NCHH)(CH3)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(CHH)	C(CC[6a]C)(NCHH)(CH3)(H)	C(CCHN)(H)3	C(C[6a]C[6a]2)(CCHN)(CHH)	110.2240	0.000	1	110.2240	0.000	1	110.2240	0.000	1	111.2144	4.647	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	3:4:4:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:C-4:	C(CN[5]C)(CH3)2(H)	C(CCCH)(H)3	C(N[5]C[5,5,6]N[5])(CCCH)2	C(CN[5]C)(CH3)2(H)	C(CCCH)(H)3	C(N[5]C[5,5,6]N[5])(CCCH)2	111.8540	1.951	4	111.8540	3.805	4	111.8540	3.805	4	111.8540	3.805	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[3,6]-4:C-4:O-1:	C(CC[3,6]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	C(CC[3,6]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	108.6540	0.000	1	108.6540	0.000	1	108.6540	0.000	1	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[3]-4:C-4:O-1:	C(CC[3]O)(CCHO)(CH3)(H)	C(CCCH)(H)3	C(C[3]C[3]O[3]C)(CCCH)(O)	C(CC[3]O)(CCHO)(CH3)(H)	C(CCCH)(H)3	C(C[3]C[3]O[3]C)(CCCH)(O)	108.0950	0.000	1	108.0950	0.000	1	108.0950	0.000	1	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-4:C-4:O-1:	C(CC[5,5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[5,5]C[3x5,6]C[5]2)(CCCH)(O)	C(CC[5,5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[5,5]C[3x5,6]C[5]2)(CCCH)(O)	110.0715	1.934	2	110.0715	3.740	2	110.1700	1.899	3	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-4:C-4:O-1:	C(CC[5,5]O)(CC[3]HH)(CH3)(H)	C(CCCH)(H)3	C(C[5,5]C[5,5]C[5]2)(CCCH)(O)	C(CC[5,5]O)(CC[3]HH)(CH3)(H)	C(CCCH)(H)3	C(C[5,5]C[5,5]C[5]2)(CCCH)(O)	110.3670	0.000	1	110.3670	0.000	1	110.1700	1.899	3	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-4:C-4:O-1:	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	C(CCCH)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	C(CCCH)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	111.0151	0.499	7	111.0151	0.249	7	110.6541	0.869	9	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-4:C-4:O-1:	C(CC[5,6]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(O)	C(CC[5,6]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(O)	109.3905	1.160	2	109.3905	1.346	2	110.6541	0.869	9	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5,5,6,6]C[5]H)(CCCH)(O)	C(CC[5]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5,5,6,6]C[5]H)(CCCH)(O)	111.2310	0.000	1	111.2310	0.000	1	109.9601	3.863	7	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]2H)(CCCH)(O)	109.7357	2.471	4	109.7357	6.105	4	109.9601	3.863	7	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]O[5]O)(CCCH)(O)	C(CC[5]O)(CH3)2(H)	C(CCCH)(H)3	C(C[5]C[5]O[5]O)(CCCH)(O)	109.7735	1.726	2	109.7735	2.979	2	109.9601	3.863	7	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6]-4:C-4:O-1:	C(CC[6,6]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	C(CC[6,6]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	109.7845	0.622	2	109.7845	0.386	2	109.5760	0.562	10	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6]-4:C-4:O-1:	C(CC[6,6]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	C(CC[6,6]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	109.1230	0.000	2	109.1230	0.000	2	109.5760	0.562	10	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6]-4:C-4:O-1:	C(CC[6,6]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	C(CC[6,6]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	109.4510	0.725	2	109.4510	0.526	2	109.5760	0.562	10	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6]-4:C-4:O-1:	C(CC[6,6]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	C(CC[6,6]O)(CH3)2(H)	C(CCCH)(H)3	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	109.7608	1.077	4	109.7608	1.160	4	109.5760	0.562	10	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6]C[6]2H)(CCCH)(O)	C(CC[6]O)(CCHH)(CH3)(H)	C(CCCH)(H)3	C(C[6]C[6]2H)(CCCH)(O)	109.7280	0.000	1	109.7280	0.000	1	110.6775	1.803	2	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CHHO)(CH3)(H)	C(CCCH)(H)3	C(C[6]C[6]2C)(CCCH)(O)	C(CC[6]O)(CHHO)(CH3)(H)	C(CCCH)(H)3	C(C[6]C[6]2C)(CCCH)(O)	111.6270	0.000	1	111.6270	0.000	1	110.6775	1.803	2	109.9995	1.653	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:4:2:	C-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:N-2:	C(CC[6]N)(CCCH)(CH3)(H)	C(CCCH)(H)3	C(C[6]C[6]2H)(CCCH)(NN)	C(CC[6]N)(CCCH)(CH3)(H)	C(CCCH)(H)3	C(C[6]C[6]2H)(CCCH)(NN)	107.5340	0.000	2	107.5340	0.000	2	107.5340	0.000	2	107.5340	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:2:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CCCO)(CHHO)(H)	C(CCCH)(OH)(H)2	C(C[6]C[6]2)(CCCH)(H)	C(CC[6]H)(CCCO)(CHHO)(H)	C(CCCH)(OH)(H)2	C(C[6]C[6]2)(CCCH)(H)	107.6550	0.000	1	107.6550	0.000	1	107.6550	0.000	1	109.5780	1.140	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:2:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHO)(CH3)(H)	C(CCCH)(OH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CHHO)(CH3)(H)	C(CCCH)(OH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	110.2740	0.000	1	110.2740	0.000	1	110.2740	0.000	1	109.5780	1.140	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:2:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CHHS)(CH3)(H)	C(CCCH)(SH)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CHHS)(CH3)(H)	C(CCCH)(SH)(H)2	C(N[5]C[5]2)(CCCH)(O)	109.6410	0.000	1	109.6410	0.000	1	109.7752	0.770	4	109.5780	1.140	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:2:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CHHS)(CH3)(H)	C(CCCH)(SS)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CHHS)(CH3)(H)	C(CCCH)(SS)(H)2	C(N[5]C[5]2)(CCCH)(O)	109.8200	1.069	3	109.8200	1.142	3	109.7752	0.770	4	109.5780	1.140	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:2:1:1:	3:4:1:	C-3:C-4:N-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHO)(NCHH)(H)	C(CCHN)(OC)(H)2	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CHHO)(NCHH)(H)	C(CCHN)(OC)(H)2	C(C[6a]C[6a]2)(CCHN)(O)	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	109.5780	1.140	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:2:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CHHO)(CH3)(H)	C(CCCH)(OC)(H)2	C(C[6]C[6]2C)(CCCH)(O)	C(CC[6]O)(CHHO)(CH3)(H)	C(CCCH)(OC)(H)2	C(C[6]C[6]2C)(CCCH)(O)	108.9650	0.000	1	108.9650	0.000	1	108.9650	0.000	1	108.9650	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(CCN)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(CCN)(H)2	C(N[5]C[5]2)(CCCH)(O)	109.9650	0.000	1	109.9650	0.000	1	109.9650	0.000	1	107.7724	2.408	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-3:H-1:O-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(CCC)(H)(O)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(CCC)(H)(O)	C(N[5]C[5]2)(CCCH)(O)	107.8930	0.000	1	107.8930	0.000	1	107.8930	0.000	1	107.7724	2.408	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHN)(CC3)(H)	C(CCCH)(NOO)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CHHN)(CC3)(H)	C(CCCH)(NOO)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	107.6450	0.000	1	107.6450	0.000	1	107.6450	0.000	1	107.7724	2.408	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CHHN)(H)	C(CCCH)(NCC)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CHHN)(H)	C(CCCH)(NCC)(H)2	C(N[5]C[5]2)(CCCH)(O)	105.5830	0.000	1	105.5830	0.000	1	106.6795	2.405	2	107.7724	2.408	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CHHN)(CH3)(H)	C(CCCH)(NCC)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CHHN)(CH3)(H)	C(CCCH)(NCC)(H)2	C(N[5]C[5]2)(CCCH)(O)	107.7760	0.000	1	107.7760	0.000	1	106.6795	2.405	2	107.7724	2.408	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:1:1:	3:4:2:	C-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CCHH)2(H)	C(CCCH)(CCH)(H)2	C(C[6a]C[6a]2)(CCCH)(NN)	C(CC[6a]N)(CCHH)2(H)	C(CCCH)(CCH)(H)2	C(C[6a]C[6a]2)(CCCH)(NN)	111.1035	2.774	2	111.1035	7.695	2	111.1035	7.695	2	111.1035	7.695	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5,6]-4:C-4:O-1:	C(CC[5,6]O)(CCHH)2(H)	C(CCCH)(CCO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C(CC[5,6]O)(CCHH)2(H)	C(CCCH)(CCO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	111.8370	0.368	2	111.8370	0.135	2	111.8370	0.135	2	111.2224	0.548	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)2(H)	C(CCCH)(CCO)(H)2	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5]O)(CCHH)2(H)	C(CCCH)(CCO)(H)2	C(C[5]C[5]2H)(CCCH)(O)	110.1400	0.000	1	110.1400	0.000	1	110.7665	0.785	2	111.2224	0.548	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)2(H)	C(CCCH)(COO)(H)2	C(C[5]C[5,6]C[5]C)(CCCH)(O)	C(CC[5]O)(CCHH)2(H)	C(CCCH)(COO)(H)2	C(C[5]C[5,6]C[5]C)(CCCH)(O)	111.3930	0.000	1	111.3930	0.000	1	110.7665	0.785	2	111.2224	0.548	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(CH3)(H)	C(CCCH)(CCC)(H)2	C(C[6]C[6]2H)(CCCH)(O)	C(CC[6]O)(CCHH)(CH3)(H)	C(CCCH)(CCC)(H)2	C(C[6]C[6]2H)(CCCH)(O)	110.9050	0.000	1	110.9050	0.000	1	110.9050	0.000	1	111.2224	0.548	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-3:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(CCC)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(CCC)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	105.6180	0.000	1	105.6180	0.000	1	105.7825	0.054	2	105.7825	0.054	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-3:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(CCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(CCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	105.9470	0.000	1	105.9470	0.000	1	105.7825	0.054	2	105.7825	0.054	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:3:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(CCHN)(H)	C(CCCH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(CCHN)(H)	C(CCCH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	110.3350	0.000	1	110.3350	0.000	1	110.3350	0.000	1	109.5575	1.209	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:3:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)2(H)	C(CCCH)(CCH)2(H)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCCH)2(H)	C(CCCH)(CCH)2(H)	C(N[5]C[5]2)(CCCH)(O)	108.7800	0.000	1	108.7800	0.000	1	108.7800	0.000	1	109.5575	1.209	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:3:3:1:	3:4:3:	C-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCCH)2(H)	C(CCCH)(CCH)2(H)	C(C[6a]C[6a]2)(CCCH)(CCC)	C(CC[6a]C)(CCCH)2(H)	C(CCCH)(CCH)2(H)	C(C[6a]C[6a]2)(CCCH)(CCC)	110.9045	2.437	2	110.9045	5.941	2	110.9045	5.941	2	110.9045	5.941	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:3:4:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N-3:C-4:	C(CC[6a]N)(CFeCH)(CCHH)(H)	C(CFeCH)(CCCH)(H)2	C(C[6a]C[6a]2)(NC[6a]Fe)(CCCH)	C(CC[6a]N)(CFeCH)(CCHH)(H)	C(CFeCH)(CCCH)(H)2	C(C[6a]C[6a]2)(NC[6a]Fe)(CCCH)	106.7070	0.000	1	106.7070	0.000	1	106.7070	0.000	1	106.7070	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:O-1:	C(CC[5]O)(CCHH)(CH3)(H)	C(CCCH)2(H)2	C(C[5]C[5,6,6]C[5])(CCCH)(O)	C(CC[5]O)(CCHH)(CH3)(H)	C(CCCH)2(H)2	C(C[5]C[5,6,6]C[5])(CCCH)(O)	108.5750	0.000	1	108.5750	0.000	1	108.5750	0.000	1	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:O-1:	C(CC[6]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(C[6]C[6]2)(CCCH)(O)	109.6932	1.823	5	109.6932	3.322	5	109.6932	3.322	5	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(CCHH)(H)	C(CCCH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(CCHH)(H)	C(CCCH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	108.1600	0.194	3	108.1600	0.038	3	108.8662	4.070	17	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)(CC3)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)(CC3)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	112.6157	0.549	3	112.6157	0.302	3	108.8662	4.070	17	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	107.9077	0.551	3	107.9077	0.304	3	108.8662	4.070	17	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	108.3907	1.379	3	108.3907	1.900	3	108.8662	4.070	17	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)2(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CH3)(H)	C(CCCH)2(H)2	C(C[6a]C[6a]2)(CCCH)(O)	107.8390	1.653	4	107.8390	2.731	4	108.8662	4.070	17	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CHHS)(H)	C(CCCH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CHHS)(H)	C(CCCH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	108.1480	0.000	1	108.1480	0.000	1	108.8662	4.070	17	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(CCHO)(H)	C(CCCH)(CCHH)(H)2	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCHH)(CCHO)(H)	C(CCCH)(CCHH)(H)2	C(N[5]C[5,5,6]S[5])(CCCH)(O)	108.2295	1.102	2	108.2295	1.215	2	111.4173	23.850	7	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(CCHH)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(CCHH)(H)2	C(N[5]C[5]2)(CCCH)(O)	110.4360	0.000	1	110.4360	0.000	1	111.4173	23.850	7	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(CCHI)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(CCHI)(H)2	C(N[5]C[5]2)(CCCH)(O)	115.3920	9.421	2	115.3920	88.764	2	111.4173	23.850	7	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(N[5]C[5,5,6]S[5])(CCCH)(O)	111.2960	0.000	1	111.2960	0.000	1	111.4173	23.850	7	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)2(H)2	C(N[5]C[5,6]O[5])(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	C(CCCH)2(H)2	C(N[5]C[5,6]O[5])(CCCH)(O)	110.9460	0.000	1	110.9460	0.000	1	111.4173	23.850	7	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(N[6]C[6]2)(CCCH)(O)	108.8895	1.098	4	108.8895	1.206	4	108.7566	0.993	5	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCCH)(H)2	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCCH)(H)2	C(N[6]C[6]2)(CCCH)(O)	108.2250	0.000	1	108.2250	0.000	1	108.7566	0.993	5	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:H-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CHHS)(H)	C(SC[6a]OO)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CHHS)(H)	C(SC[6a]OO)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	112.1520	0.000	1	112.1520	0.000	1	112.1520	0.000	1	109.5451	7.680	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	3:4:2:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:O-2:	C(CC[5]O)(CCHH)(CH3)(H)	C(CCCH)(CCCO)(H)2	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	C(CC[5]O)(CCHH)(CH3)(H)	C(CCCH)(CCCO)(H)2	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	114.5600	1.502	2	114.5600	2.256	2	114.5600	2.256	2	114.5600	2.256	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[3,6]-4:C-4:O-1:	C(CC[3,6]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	C(CC[3,6]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	110.9110	0.000	1	110.9110	0.000	1	110.9110	0.000	1	109.5759	4.191	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5,5]-4:C-4:O-1:	C(CC[5,5]O)(CCHH)(CH3)(H)	C(CCCH)(CCHH)(H)2	C(C[5,5]C[3x5,6]C[5]2)(CCCH)(O)	C(CC[5,5]O)(CCHH)(CH3)(H)	C(CCCH)(CCHH)(H)2	C(C[5,5]C[3x5,6]C[5]2)(CCCH)(O)	111.9220	2.175	2	111.9220	4.731	2	111.9220	4.731	2	109.5759	4.191	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(CH3)(H)	C(CCCH)(CCHH)(H)2	C(C[5]C[5,5,6,6]C[5]H)(CCCH)(O)	C(CC[5]O)(CCHH)(CH3)(H)	C(CCCH)(CCHH)(H)2	C(C[5]C[5,5,6,6]C[5]H)(CCCH)(O)	114.1900	0.000	1	114.1900	0.000	1	111.8410	4.143	3	109.5759	4.191	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)2(H)	C(CCCH)(CCHH)(H)2	C(C[5]C[5,6]C[5]C)(CCCH)(O)	C(CC[5]O)(CCHH)2(H)	C(CCCH)(CCHH)(H)2	C(C[5]C[5,6]C[5]C)(CCCH)(O)	110.7310	0.000	1	110.7310	0.000	1	111.8410	4.143	3	109.5759	4.191	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)2(H)	C(CCCH)(CCHH)(H)2	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5]O)(CCHH)2(H)	C(CCCH)(CCHH)(H)2	C(C[5]C[5]2H)(CCCH)(O)	110.6020	0.000	1	110.6020	0.000	1	111.8410	4.143	3	109.5759	4.191	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C(CC[6,6]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	C(CC[6,6]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	108.1785	0.644	2	108.1785	0.415	2	108.4032	0.206	4	109.5759	4.191	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C(CC[6,6]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	C(CC[6,6]O)(CCHH)(CH3)(H)	C(CCCH)(CH3)(H)2	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	108.6280	0.000	2	108.6280	0.000	2	108.4032	0.206	4	109.5759	4.191	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C[5,5]-4:C-4:O-1:	C(CC[5,5]O)(CC[3]HH)(CH3)(H)	C(C[3]C[3]2H)(CCCH)(H)2	C(C[5,5]C[5,5]C[5]2)(CCCH)(O)	C(CC[5,5]O)(CC[3]HH)(CH3)(H)	C(C[3]C[3]2H)(CCCH)(H)2	C(C[5,5]C[5,5]C[5]2)(CCCH)(O)	108.9000	0.000	1	108.9000	0.000	1	108.9000	0.000	1	109.5759	4.191	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:1:1:	4:4:1:	C-3:C-4:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C[5,6]-4:C-4:O-1:	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	C(C[3]C[3]2H)(CCCH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	C(C[3]C[3]2H)(CCCH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	108.5107	1.609	7	108.5107	2.587	7	108.5107	2.587	7	109.5759	4.191	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[5]-3:C-4:O-1:	C(CC[5]O)(CCHO)(CH3)(H)	C(CCCH)(CCHH)(OH)(H)	C(C[5]C[5]2)(CCCH)(O)	C(CC[5]O)(CCHO)(CH3)(H)	C(CCCH)(CCHH)(OH)(H)	C(C[5]C[5]2)(CCCH)(O)	112.4260	0.000	1	112.4260	0.000	1	112.4260	0.000	1	109.5654	3.178	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHO)(CH3)(H)	C(CC[6a]HH)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHO)(CH3)(H)	C(CC[6a]HH)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(CCCH)(O)	108.7090	0.000	1	108.7090	0.000	1	108.7090	0.000	1	109.5654	3.178	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(CCHO)(H)	C(CCCH)(CHHO)(OH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCCH)(CCHO)(H)	C(CCCH)(CHHO)(OH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	110.4750	0.000	1	110.4750	0.000	1	109.3629	3.429	13	109.5654	3.178	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(CCHO)(H)	C(CCCH)(CHHO)(OSi)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCCH)(CCHO)(H)	C(CCCH)(CHHO)(OSi)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	106.0560	0.000	1	106.0560	0.000	1	109.3629	3.429	13	109.5654	3.178	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(CCHO)(H)	C(CCCH)(CHHO)(OH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCHH)(CCHO)(H)	C(CCCH)(CHHO)(OH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	111.6580	0.137	2	111.6580	0.019	2	109.3629	3.429	13	109.5654	3.178	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(CCHH)(OC)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(CCHH)(OC)(H)	C(N[5]C[5]2)(CCCH)(O)	108.5750	0.580	2	108.5750	0.336	2	109.3629	3.429	13	109.5654	3.178	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(CCHH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)(CCHH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	107.7130	0.000	1	107.7130	0.000	1	109.3629	3.429	13	109.5654	3.178	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)2(OH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)2(OH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	107.2100	0.000	1	107.2100	0.000	1	109.3629	3.429	13	109.5654	3.178	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)2(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)2(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	109.2845	2.239	2	109.2845	5.015	2	109.3629	3.429	13	109.5654	3.178	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)2(OSi)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCCH)2(OSi)(H)	C(N[5]C[5]2)(CCCH)(O)	110.8510	0.000	2	110.8510	0.000	2	109.3629	3.429	13	109.5654	3.178	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHO)(CHHN)(H)	C(CCCH)2(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CHHN)(H)	C(CCCH)2(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	109.5270	0.000	1	109.5270	0.000	1	109.3629	3.429	13	109.5654	3.178	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:2:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHO)(CH3)(H)	C(CCCH)2(OH)(H)	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHO)(CH3)(H)	C(CCCH)2(OH)(H)	C(N[6]C[6]2)(CCCH)(O)	109.8790	0.256	2	109.8790	0.066	2	109.8790	0.066	2	109.5654	3.178	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:2:1:	4:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[3]-4:C-4:O-1:	C(CC[3]O)(CCHO)(CH3)(H)	C(CCCH)(CCHH)(OC)(H)	C(C[3]C[3]O[3]C)(CCCH)(O)	C(CC[3]O)(CCHO)(CH3)(H)	C(CCCH)(CCHH)(OC)(H)	C(C[3]C[3]O[3]C)(CCCH)(O)	110.0380	0.000	1	110.0380	0.000	1	110.0380	0.000	1	110.0380	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:3:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(CCHN)(H)	C(CCCH)(CH3)(NOO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(CCHN)(H)	C(CCCH)(CH3)(NOO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	107.0260	0.000	1	107.0260	0.000	1	109.8325	15.753	2	109.1233	9.385	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:3:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHN)(CH3)(H)	C(CCCH)(CCHH)(NOO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHN)(CH3)(H)	C(CCCH)(CCHH)(NOO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	112.6390	0.000	1	112.6390	0.000	1	109.8325	15.753	2	109.1233	9.385	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:3:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHN)(CH3)(H)	C(CCCH)2(NOO)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CN[5]O)(CCHN)(CH3)(H)	C(CCCH)2(NOO)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	107.7050	0.000	1	107.7050	0.000	1	107.7050	0.000	1	109.1233	9.385	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:4:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:C-4:F-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCF)(CH3)(H)	C(CCCH)(CF3)2(F)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCCF)(CH3)(H)	C(CCCH)(CF3)2(F)	C(N[5]C[5]2)(CCCH)(O)	112.2545	0.667	2	112.2545	0.445	2	112.2545	0.445	2	111.3118	1.825	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:4:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)(CCHO)(H)	C(CCCH)(CCHH)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCCH)(CCHO)(H)	C(CCCH)(CCHH)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	110.9530	1.860	2	110.9530	3.458	2	110.6833	1.947	3	111.3118	1.825	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:4:1:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCH)2(H)	C(CCCH)(CH3)2(H)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCCH)2(H)	C(CCCH)(CH3)2(H)	C(N[5]C[5]2)(CCCH)(O)	110.1440	0.000	1	110.1440	0.000	1	110.6833	1.947	3	111.3118	1.825	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:4:1:	4:4:2:	C-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6]-4:C-4:N-2:	C(CC[6]N)(CCCH)(CH3)(H)	C(CB[5]C[6]H)(CCCH)(CH3)(H)	C(C[6]C[6]2H)(CCCH)(NN)	C(CC[6]N)(CCCH)(CH3)(H)	C(CB[5]C[6]H)(CCCH)(CH3)(H)	C(C[6]C[6]2H)(CCCH)(NN)	113.1370	0.000	2	113.1370	0.000	2	113.1370	0.000	2	113.1370	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:4:2:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:C-4:O-2:	C[6]-3:C-4:H-1:	C(CC[6]H)(CCCO)(CHHO)(H)	C(CCCH)(CCHH)(CH3)(OH)	C(C[6]C[6]2)(CCCH)(H)	C(CC[6]H)(CCCO)(CHHO)(H)	C(CCCH)(CCHH)(CH3)(OH)	C(C[6]C[6]2)(CCCH)(H)	114.1860	0.000	1	114.1860	0.000	1	114.1860	0.000	1	113.0706	4.487	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:4:2:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:C-4:O-2:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCO)(CH3)(H)	C(CCCH)2(CCHH)(OH)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCCO)(CH3)(H)	C(CCCH)2(CCHH)(OH)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	111.6100	0.256	2	111.6100	0.066	2	113.1703	7.337	3	113.0706	4.487	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:4:2:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:C-4:O-2:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCCO)(CH3)(H)	C(CCCH)2(CH3)(OC)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCCO)(CH3)(H)	C(CCCH)2(CH3)(OC)	C(N[5]C[5]2)(CCCH)(O)	116.2910	0.000	1	116.2910	0.000	1	113.1703	7.337	3	113.0706	4.487	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:4:2:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:C-4:O-2:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCCO)(CH3)(H)	C(CCCH)(CCHH)(CH3)(OH)	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCCO)(CH3)(H)	C(CCCH)(CCHH)(CH3)(OH)	C(N[6]C[6]2)(CCCH)(O)	111.6560	0.000	1	111.6560	0.000	1	111.6560	0.000	1	113.0706	4.487	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:1:	4:4:4:4:	3:4:1:	C-3:C-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CHHN)(CC3)(H)	C(CCCH)(CH3)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CHHN)(CC3)(H)	C(CCCH)(CH3)3	C(C[6a]C[6a]2)(CCCH)(O)	112.4620	0.000	1	112.4620	0.000	1	112.4620	0.000	1	112.4620	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:1:1:1:	2:4:3:	C-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	Se-2:C-4:C-3:	C(CSeC)(CH3)2(OH)	C(CCCO)(H)3	C(SeC[6a])(CCCO)(CCH)	C(CSeC)(CH3)2(OH)	C(CCCO)(H)3	C(SeC[6a])(CCCO)(CCH)	110.5673	0.452	8	110.5673	0.204	8	110.5276	0.371	10	110.5276	0.371	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:1:1:1:	2:4:3:	C-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	Se-2:C-4:C-3:	C(CSeC)(CH3)2(OH)	C(CCCO)(H)3	C(SeC[6a])(CCCO)(CCS)	C(CSeC)(CH3)2(OH)	C(CCCO)(H)3	C(SeC[6a])(CCCO)(CCS)	110.3690	1.359	2	110.3690	1.847	2	110.5276	0.371	10	110.5276	0.371	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)2(OH)	C(CCCO)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CCCO)	C(CC[6a]C)(CH3)2(OH)	C(CCCO)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CCCO)	110.8720	1.517	4	110.8720	2.301	4	110.8720	2.301	4	110.8720	2.301	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)2(CC)	C(CC3)(H)3	C(C[6a]C[6a]N[6a])(CC3)(O)	C(CC[6a]O)(CH3)2(CC)	C(CC3)(H)3	C(C[6a]C[6a]N[6a])(CC3)(O)	109.6140	0.737	2	109.6140	0.543	2	109.6140	0.543	2	108.9271	0.576	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(CH3)(OH)	C(CCCO)(H)3	C(C[6a]C[6a]2)(CCCO)(O)	C(CC[6a]O)(CCCH)(CH3)(OH)	C(CCCO)(H)3	C(C[6a]C[6a]2)(CCCO)(O)	108.8920	0.000	1	108.8920	0.000	1	108.8920	0.000	1	108.9271	0.576	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)2(OC)	C(CCCO)(H)3	C(N[5]C[5]2)(CCCO)(O)	C(CN[5]O)(CH3)2(OC)	C(CCCO)(H)3	C(N[5]C[5]2)(CCCO)(O)	108.5925	0.712	4	108.5925	0.506	4	108.5925	0.506	4	108.9271	0.576	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:C-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CCHH)(CH3)(CC)	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(NN)	C(CC[6a]N)(CCHH)(CH3)(CC)	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(NN)	107.1470	0.000	1	107.1470	0.000	1	107.1470	0.000	1	110.7220	9.640	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CH3)2(SC)	C(CCCS)(H)3	C(C[6a]C[6a]2)(CCCS)(NN)	C(CC[6a]N)(CH3)2(SC)	C(CCCS)(H)3	C(C[6a]C[6a]2)(CCCS)(NN)	112.5095	0.329	2	112.5095	0.108	2	112.5095	0.108	2	110.7220	9.640	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:1:1:1:	3:4:3:	C-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CH3)2(OH)	C(CCCO)(H)3	C(C[5]C[5]2)(CCCO)(CHH)	C(CC[5]C)(CH3)2(OH)	C(CCCO)(H)3	C(C[5]C[5]2)(CCCO)(CHH)	112.0715	2.502	2	112.0715	6.262	2	112.0715	6.262	2	112.0715	6.262	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(CH3)(OH)	C(CCCO)(H)3	C(C[5]C[5,5,6,6]C[5]H)(CCCO)(O)	C(CC[5]O)(CCHH)(CH3)(OH)	C(CCCO)(H)3	C(C[5]C[5,5,6,6]C[5]H)(CCCO)(O)	106.1995	1.589	2	106.1995	2.525	2	106.1995	2.525	2	106.1995	2.525	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:1:1:1:	4:4:2:	C-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C-4:Si-4:C-2:	C(CSiC)(CH3)2(OGe)	C(CCCO)(H)3	C(CCCO)(SiC3)(CW)	C(CSiC)(CH3)2(OGe)	C(CCCO)(H)3	C(CCCO)(SiC3)(CW)	110.2020	0.017	2	110.2020	0.000	2	110.7382	0.678	4	110.7382	0.678	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:1:1:1:	4:4:2:	C-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C-4:Si-4:C-2:	C(CSiC)(CH3)2(OSi)	C(CCCO)(H)3	C(CCCO)(SiC3)(CW)	C(CSiC)(CH3)2(OSi)	C(CCCO)(H)3	C(CCCO)(SiC3)(CW)	111.2745	0.940	2	111.2745	0.883	2	110.7382	0.678	4	110.7382	0.678	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:3:1:1:	4:4:1:	C-3:C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCCH)(CCHH)(OH)	C(CCCO)(CCH)(H)2	C(C[5]C[5]2H)(CCCO)(O)	C(CC[5]O)(CCCH)(CCHH)(OH)	C(CCCO)(CCH)(H)2	C(C[5]C[5]2H)(CCCO)(O)	109.7990	0.000	1	109.7990	0.000	1	109.7990	0.000	1	109.7990	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:4:1:1:	3:4:2:	C-3:C-4:C-4:C-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CCHH)(CH3)(CC)	C(CCHH)(CC3)(H)2	C(C[6a]C[6a]2)(CC3)(NN)	C(CC[6a]N)(CCHH)(CH3)(CC)	C(CCHH)(CC3)(H)2	C(C[6a]C[6a]2)(CC3)(NN)	112.1510	0.000	1	112.1510	0.000	1	112.1510	0.000	1	112.1510	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:4:1:1:	4:4:1:	C-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)(CH3)(OH)	C(CCCH)(CCCO)(H)2	C(C[5]C[5,5,6,6]C[5]H)(CCCO)(O)	C(CC[5]O)(CCHH)(CH3)(OH)	C(CCCH)(CCCO)(H)2	C(C[5]C[5,5,6,6]C[5]H)(CCCO)(O)	113.7605	0.023	2	113.7605	0.001	2	113.7605	0.001	2	113.7605	0.001	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:4:4:1:	3:4:1:	C-3:C-4:C-4:O-2:	C-4:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCCH)(CH3)(OH)	C(CC[6a]HO)(CCCO)(CH3)(H)	C(C[6a]C[6a]2)(CCCO)(O)	C(CC[6a]O)(CCCH)(CH3)(OH)	C(CC[6a]HO)(CCCO)(CH3)(H)	C(C[6a]C[6a]2)(CCCO)(O)	108.6720	0.000	1	108.6720	0.000	1	108.6720	0.000	1	108.6720	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:2:	4:4:4:1:	4:4:1:	C-3:C-4:C-4:O-2:	C-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCCH)(CCHH)(OH)	C(CCCO)(CH3)2(H)	C(C[5]C[5]2H)(CCCO)(O)	C(CC[5]O)(CCCH)(CCHH)(OH)	C(CCCO)(CH3)2(H)	C(C[5]C[5]2H)(CCCO)(O)	111.3620	0.000	1	111.3620	0.000	1	111.3620	0.000	1	111.3620	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	3:3:4:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	C(C[6a]C[6a]2)2(CC[6a]CC)(H)	C(CC[6a]CC)(NN[5])(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	C(C[6a]C[6a]2)2(CC[6a]CC)(H)	C(CC[6a]CC)(NN[5])(H)	110.4350	0.000	1	110.4350	0.000	1	110.4350	0.000	1	110.4350	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	3:4:1:1:	4:2:1:	N[5]-3:C-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CC[6a]HH)(CH3)(COO)	C(C[6a]C[6a]2)(CN[5]CC)(H)2	C(CN[5]CC)(OC)(O)	C(N[5]C[5]2)(CC[6a]HH)(CH3)(COO)	C(C[6a]C[6a]2)(CN[5]CC)(H)2	C(CN[5]CC)(OC)(O)	106.1690	0.000	1	106.1690	0.000	1	106.1690	0.000	1	106.1690	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	3:4:1:1:	4:3:1:	C[6]-3:C-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6]C[6]2)(CC[6a]HH)(CH3)(CNO)	C(C[6a]C[6a]2)(CC[6]CC)(H)2	C(CC[6]CC)(NC[6a]C)(O)	C(C[6]C[6]2)(CC[6a]HH)(CH3)(CNO)	C(C[6a]C[6a]2)(CC[6]CC)(H)2	C(CC[6]CC)(NC[6a]C)(O)	114.6250	0.000	1	114.6250	0.000	1	114.6250	0.000	1	111.1175	24.605	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	3:4:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(CC[6a]CC)(NCH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(CC[6a]CC)(NCH)(O)	107.6100	0.000	1	107.6100	0.000	1	107.6100	0.000	1	111.1175	24.605	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	3:4:1:1:	4:3:2:	C[6a]-3:C-4:C-4:C-3:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-2:	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(CNO)	C(C[5a]C[5a]N[5a])(CC[6a]CC)(H)2	C(CC[6a]CC)(NCH)(OAl)	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(CNO)	C(C[5a]C[5a]N[5a])(CC[6a]CC)(H)2	C(CC[6a]CC)(NCH)(OAl)	106.4300	0.000	1	106.4300	0.000	1	106.4300	0.000	1	106.4300	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	3:4:1:1:	4:4:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(CC[6a]CC)(CCHH)(O)	111.5990	0.000	1	111.5990	0.000	1	111.5990	0.000	1	111.5990	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	3:4:2:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:C-2:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(CN)(H)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(CN)(H)	C(CC[6a]CC)(OC)(O)	108.0865	1.180	2	108.0865	1.393	2	108.0865	1.393	2	108.0865	1.393	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	3:4:2:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C(CC[6a]CC)(CHH)(H)	108.0300	0.000	1	108.0300	0.000	1	108.0300	0.000	1	108.0300	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	3:4:3:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(NC[6a]O)(H)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(NC[6a]O)(H)	C(CC[6a]CC)(OC)(O)	102.0420	0.000	1	102.0420	0.000	1	102.0420	0.000	1	102.0420	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	3:4:3:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(NHS)(H)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(NHS)(H)	C(CC[6a]CC)(CHH)(H)	111.9655	1.916	2	111.9655	3.669	2	111.9655	3.669	2	111.9655	3.669	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	3:4:4:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(H)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(H)	C(CC[6a]CC)(OC)(O)	110.9105	3.518	2	110.9105	12.375	2	110.9105	12.375	2	110.9105	12.375	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	3:4:4:2:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:C-4:C-2:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(CN)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(CN)	C(CC[6a]CC)(OC)(O)	109.9360	0.000	1	109.9360	0.000	1	109.9360	0.000	1	109.9360	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CC3)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(CC3)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CC3)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(CC3)	101.5260	0.000	1	101.5260	0.000	1	105.6100	33.358	2	105.6100	33.358	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CC3)(H)3	C(C[6a]C[6a]2)(CC[6a]Ir)(CC3)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CC3)(H)3	C(C[6a]C[6a]2)(CC[6a]Ir)(CC3)	109.6940	0.000	1	109.6940	0.000	1	105.6100	33.358	2	105.6100	33.358	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)2(COO)	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)(CH3)2(COO)	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(O)	109.6596	0.619	9	109.6596	0.383	9	109.6596	0.383	9	107.9501	3.148	50	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)2(NHO)	C(CCCN)(H)3	C(C[6a]C[6a]2)(CCCN)(O)	C(CC[6a]O)(CH3)2(NHO)	C(CCCN)(H)3	C(C[6a]C[6a]2)(CCCN)(O)	108.8180	1.715	2	108.8180	2.943	2	108.8180	2.943	2	107.9501	3.148	50	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)2(NCH)	C(CCCN)(H)3	C(N[5]C[5]2)(CCCN)(O)	C(CN[5]O)(CH3)2(NCH)	C(CCCN)(H)3	C(N[5]C[5]2)(CCCN)(O)	108.4268	1.994	6	108.4268	3.977	6	108.4268	3.977	6	107.9501	3.148	50	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:1:	C[5]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[5]C[5,5,6]N[5])(CH3)2(CCH)	C(CC[5]CC)(H)3	C(CC[5,6]H)(CC[5]CC)(H)	C(C[5]C[5,5,6]N[5])(CH3)2(CCH)	C(CC[5]CC)(H)3	C(CC[5,6]H)(CC[5]CC)(H)	108.4350	0.796	2	108.4350	0.634	2	108.4350	0.634	2	107.9501	3.148	50	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:1:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(NC[6a]C)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6]H)(CCCN)(O)	C(NC[6a]C)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6]H)(CCCN)(O)	110.2745	6.259	2	110.2745	39.170	2	107.2742	2.797	31	107.9501	3.148	50	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:1:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(CCCN)(H)3	C(NC[6]H)(CCCN)(O)	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(CCCN)(H)3	C(NC[6]H)(CCCN)(O)	110.1230	0.000	1	110.1230	0.000	1	107.2742	2.797	31	107.9501	3.148	50	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:1:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(NCoC)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6a]Co)(CCCN)(O)	C(NCoC)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6a]Co)(CCCN)(O)	106.8462	0.526	8	106.8462	0.276	8	107.2742	2.797	31	107.9501	3.148	50	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:1:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(NCrC)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6a]Cr)(CCCN)(O)	C(NCrC)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6a]Cr)(CCCN)(O)	106.6180	0.655	4	106.6180	0.430	4	107.2742	2.797	31	107.9501	3.148	50	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:1:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(NFeC)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6a]Fe)(CCCN)(O)	C(NFeC)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6a]Fe)(CCCN)(O)	107.0988	1.003	12	107.0988	1.006	12	107.2742	2.797	31	107.9501	3.148	50	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:1:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(NMnC)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6a]Mn)(CCCN)(O)	C(NMnC)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6a]Mn)(CCCN)(O)	107.1000	0.469	4	107.1000	0.220	4	107.2742	2.797	31	107.9501	3.148	50	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CH3)2(NHO)	C(CCCN)(H)3	C(C[6a]C[6a]2)(CCCN)(NO)	C(CC[6a]N)(CH3)2(NHO)	C(CCCN)(H)3	C(C[6a]C[6a]2)(CCCN)(NO)	111.3535	0.322	2	111.3535	0.104	2	111.3535	0.104	2	111.3535	0.104	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:3:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(NC[6a]S)(CH3)2(CCC)	C(CCCN)(H)3	C(CC[6a]H)(CCCN)(CCH)	C(NC[6a]S)(CH3)2(CCC)	C(CCCN)(H)3	C(CC[6a]H)(CCCN)(CCH)	112.0683	3.683	6	112.0683	13.563	6	112.0683	13.563	6	112.0683	13.563	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:4:	C-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:C-4:	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CC3)(H)3	C(CIrH)(CC3)(CH3)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CC3)(H)3	C(CIrH)(CC3)(CH3)	113.4090	0.000	1	113.4090	0.000	1	113.4090	0.000	1	108.3633	4.669	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:4:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(NAlN)(CH3)2(CCN)	C(CCCN)(H)3	C(NC[6a]Al)(CCCN)(CH3)	C(NAlN)(CH3)2(CCN)	C(CCCN)(H)3	C(NC[6a]Al)(CCCN)(CH3)	107.7935	3.317	2	107.7935	11.003	2	107.6733	2.935	15	108.3633	4.669	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:4:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(NC[6a]Al)(CH3)2(CCN)	C(CCCN)(H)3	C(NC[6a]Al)(CCCN)(CH3)	C(NC[6a]Al)(CH3)2(CCN)	C(CCCN)(H)3	C(NC[6a]Al)(CCCN)(CH3)	107.4927	0.857	10	107.4927	0.734	10	107.6733	2.935	15	108.3633	4.669	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:4:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(NC[6a]Pd)(CH3)2(CCN)	C(CCCN)(H)3	C(NC[6a]Pd)(CCCN)(CH3)	C(NC[6a]Pd)(CH3)2(CCN)	C(CCCN)(H)3	C(NC[6a]Pd)(CCCN)(CH3)	108.6195	4.607	2	108.6195	21.223	2	107.6733	2.935	15	108.3633	4.669	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:4:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(NC[6a]Zn)(CCHH)(CH3)(CCN)	C(CCCN)(H)3	C(NC[6a]Zn)(CCCN)(CH3)	C(NC[6a]Zn)(CCHH)(CH3)(CCN)	C(CCCN)(H)3	C(NC[6a]Zn)(CCCN)(CH3)	107.3470	0.000	1	107.3470	0.000	1	107.6733	2.935	15	108.3633	4.669	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:4:	O-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(OAl2)(CH3)2(CCN)	C(CCCO)(H)3	C(NC[6a]Al)(CCCO)(CH3)	C(OAl2)(CH3)2(CCN)	C(CCCO)(H)3	C(NC[6a]Al)(CCCO)(CH3)	109.0160	1.587	2	109.0160	2.518	2	109.6893	2.665	4	108.3633	4.669	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	3:4:4:	O-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(OPdH)(CH3)2(CCN)	C(CCCO)(H)3	C(NC[6a]Pd)(CCCO)(CH3)	C(OPdH)(CH3)2(CCN)	C(CCCO)(H)3	C(NC[6a]Pd)(CCCO)(CH3)	110.3625	1.914	2	110.3625	3.664	2	109.6893	2.665	4	108.3633	4.669	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:1:1:	C[6]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(C[6]C[6]2)(CH3)2(CHH)	C(CC[6]CC)(H)3	C(CC[6]CC)(H)2	C(C[6]C[6]2)(CH3)2(CHH)	C(CC[6]CC)(H)3	C(CC[6]CC)(H)2	109.5345	1.850	2	109.5345	3.424	2	109.5345	3.424	2	108.5411	2.656	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:1:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)2(CHH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CH3)2(CHH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(H)2	108.2728	1.648	12	108.2728	2.716	12	108.5093	2.761	14	108.5411	2.656	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:1:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(C[6a]C[6a]N[6a])(CH3)2(CHH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(H)2	C(C[6a]C[6a]N[6a])(CH3)2(CHH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(H)2	109.9280	1.148	2	109.9280	1.319	2	108.5093	2.761	14	108.5411	2.656	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:1:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(H)(O)	107.1695	1.139	2	107.1695	1.298	2	107.1695	1.298	2	108.5411	2.656	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:1:1:	C[6a]-3:C-4:N-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CH3)(NH3)(COO)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(CH3)(NH3)(COO)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(O)2	109.7430	0.000	1	109.7430	0.000	1	109.7430	0.000	1	108.5411	2.656	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	C-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]O)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CC[6a]O)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	108.6072	2.499	10	108.6072	6.247	10	108.6072	6.247	10	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	C[5]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-2:O-1:	C(C[5]N[5]2)(CH3)2(CNO)	C(CC[5]CC)(H)3	C(CC[5]CC)(NC[6a])(O)	C(C[5]N[5]2)(CH3)2(CNO)	C(CC[5]CC)(H)3	C(CC[5]CC)(NC[6a])(O)	109.2850	8.154	2	109.2850	66.494	2	109.2850	66.494	2	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CH3)2(COO)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CH3)2(COO)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(OC)(O)	108.2205	1.624	2	108.2205	2.638	2	108.2205	2.638	2	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	C[6]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]2)(CH3)2(COO)	C(CC[6]CC)(H)3	C(CC[6]CC)(OH)(O)	C(C[6]C[6]2)(CH3)2(COO)	C(CC[6]CC)(H)3	C(CC[6]CC)(OH)(O)	107.9315	2.641	2	107.9315	6.975	2	107.9315	6.975	2	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(NN[5])(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(NN[5])(H)	110.7300	0.000	1	110.7300	0.000	1	110.7300	0.000	1	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[5a,6a]C[6a])(CH3)2(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(CH3)2(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	106.4610	5.206	2	106.4610	27.100	2	107.9496	9.122	16	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	104.3780	0.000	1	104.3780	0.000	1	107.9496	9.122	16	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	106.9860	0.000	1	106.9860	0.000	1	107.9496	9.122	16	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	109.7120	0.375	2	109.7120	0.140	2	107.9496	9.122	16	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OC)(O)	107.8255	4.578	4	107.8255	20.960	4	107.9496	9.122	16	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OH)(O)	108.6968	1.948	6	108.6968	3.794	6	107.9496	9.122	16	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NCuC)(CH3)2(COO)	C(CCCN)(H)3	C(CCCN)(OCu)(O)	C(NCuC)(CH3)2(COO)	C(CCCN)(H)3	C(CCCN)(OCu)(O)	109.3770	0.000	1	109.3770	0.000	1	109.3770	0.000	1	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	N[5]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CC[6a]HH)(CH3)(COO)	C(CN[5]CC)(H)3	C(CN[5]CC)(OC)(O)	C(N[5]C[5]2)(CC[6a]HH)(CH3)(COO)	C(CN[5]CC)(H)3	C(CN[5]CC)(OC)(O)	113.7610	0.000	1	113.7610	0.000	1	113.7610	0.000	1	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	N[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	C(CN[5a]CC)(H)3	C(CN[5a]CC)(OC)(O)	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	C(CN[5a]CC)(H)3	C(CN[5a]CC)(OC)(O)	106.0040	1.047	5	106.0040	1.096	5	106.0040	1.096	5	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	O-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(OFeC)(CH3)2(COO)	C(CCCO)(H)3	C(CCCO)(OFe)(O)	C(OFeC)(CH3)2(COO)	C(CCCO)(H)3	C(CCCO)(OFe)(O)	109.7700	1.003	2	109.7700	1.005	2	109.6098	2.159	4	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	O-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(ONiH)(CH3)2(COO)	C(CCCO)(H)3	C(CCCO)(ONi)(O)	C(ONiH)(CH3)2(COO)	C(CCCO)(H)3	C(CCCO)(ONi)(O)	109.4495	2.317	2	109.4495	5.369	2	109.6098	2.159	4	108.3288	8.261	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:2:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OCu)2	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(OCu)2	109.5284	0.909	8	109.5284	0.826	8	109.4588	1.299	12	109.4588	1.299	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:2:2:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(ONi)2	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(ONi)2	109.3197	1.672	4	109.3197	2.795	4	109.4588	1.299	12	109.4588	1.299	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5a]C[5a,6]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(CC[6]H)(H)	C(C[5a]C[5a,6]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(CC[6]H)(H)	108.4720	1.769	2	108.4720	3.130	2	108.9245	6.791	19	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(CC[5]H)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(CC[5]H)(H)	108.2755	0.139	2	108.2755	0.019	2	108.9245	6.791	19	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(CHH)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(CHH)(H)	109.5247	3.020	12	109.5247	9.122	12	108.9245	6.791	19	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(CHN)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(CHN)(H)	106.8385	1.945	2	106.8385	3.784	2	108.9245	6.791	19	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(CC[3]H)(H)	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(CC[3]H)(H)	108.0980	0.000	1	108.0980	0.000	1	108.9245	6.791	19	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[5a]C[5a]O[5a])(CH3)2(CNO)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(NHO)(O)	C(C[5a]C[5a]O[5a])(CH3)2(CNO)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(NHO)(O)	110.8805	2.145	4	110.8805	4.602	4	110.8805	4.602	4	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6]C[6]2)(CC[6a]HH)(CH3)(CNO)	C(CC[6]CC)(H)3	C(CC[6]CC)(NC[6a]C)(O)	C(C[6]C[6]2)(CC[6a]HH)(CH3)(CNO)	C(CC[6]CC)(H)3	C(CC[6]CC)(NC[6a]C)(O)	105.7490	0.000	1	105.7490	0.000	1	105.7490	0.000	1	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:F-1:F-1:F-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	C(CC[6a]CC)(F)3	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	C(CC[6a]CC)(F)3	C(CC[6a]CC)(CHH)(H)	113.0140	0.000	1	113.0140	0.000	1	113.0140	0.000	1	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CHH)(H)	108.4055	3.837	4	108.4055	14.719	4	107.7658	19.192	27	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CHH)(H)	107.6565	6.358	2	107.6565	40.419	2	107.7658	19.192	27	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6,6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a,6a]C[6,6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CHH)(H)	107.4480	5.206	6	107.4480	27.097	6	107.7658	19.192	27	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CHH)(H)	107.5050	5.422	8	107.5050	29.395	8	107.7658	19.192	27	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CHH)(H)	111.3240	0.000	1	111.3240	0.000	1	107.7658	19.192	27	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CHH)(H)	104.7860	1.530	2	104.7860	2.341	2	107.7658	19.192	27	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)2(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CH3)2(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CCH)(H)	110.2065	5.032	2	110.2065	25.326	2	107.7658	19.192	27	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CCH)(H)	107.3520	0.126	2	107.3520	0.016	2	107.7658	19.192	27	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(NC[6a]H)(O)	109.7613	5.051	3	109.7613	25.510	3	108.1440	14.366	7	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)2(CNO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(NHH)(O)	C(C[6a]C[6a]2)(CH3)2(CNO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(NHH)(O)	109.2385	0.117	2	109.2385	0.014	2	108.1440	14.366	7	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CHHS)(CH3)(CNO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CHHS)(CH3)(CNO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(NC[6a]H)(O)	104.6235	0.367	2	104.6235	0.135	2	108.1440	14.366	7	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:C[6]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	C(CC[6a]C[6]C)(H)3	C(CC[6a]C[6]C)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	C(CC[6a]C[6]C)(H)3	C(CC[6a]C[6]C)(CHH)(H)	109.9165	0.890	2	109.9165	0.793	2	109.9165	0.793	2	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[6a]-3:N-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCHH)(CH3)(CCH)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(CHH)(H)	C(C[6a]C[6a]2)(NCHH)(CH3)(CCH)	C(CC[6a]CN)(H)3	C(CC[6a]CN)(CHH)(H)	113.7270	0.000	1	113.7270	0.000	1	113.7270	0.000	1	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:H-1:	C(NPdC)(CH3)2(CHN)	C(CCCN)(H)3	C(CCCN)(NPdC)(H)	C(NPdC)(CH3)2(CHN)	C(CCCN)(H)3	C(CCCN)(NPdC)(H)	109.0315	1.980	8	109.0315	3.919	8	109.0315	3.919	8	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	107.9963	2.229	3	107.9963	4.967	3	108.1742	4.748	5	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(NC[6a]H)(CH3)2(CNO)	C(CCCN)(H)3	C(CCCN)(NHO)(O)	C(NC[6a]H)(CH3)2(CNO)	C(CCCN)(H)3	C(CCCN)(NHO)(O)	108.4410	2.970	2	108.4410	8.820	2	108.1742	4.748	5	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	N[4]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(N[4]C[4]2)(CH3)2(CNO)	C(CN[4]CC)(H)3	C(CN[4]CC)(NCH)(O)	C(N[4]C[4]2)(CH3)2(CNO)	C(CN[4]CC)(H)3	C(CN[4]CC)(NCH)(O)	108.4013	0.713	6	108.4013	0.509	6	108.4013	0.509	6	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	N[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(CH3)2(CCH)	C(CN[5a]CC)(H)3	C(CN[5a]CC)(CHH)(H)	C(N[5a]C[5a,6a]C[5a])(CH3)2(CCH)	C(CN[5a]CC)(H)3	C(CN[5a]CC)(CHH)(H)	110.6870	4.490	2	110.6870	20.161	2	110.6870	20.161	2	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	N[6,6]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(N[6,6]C[6,6]2)(CH3)2(CNO)	C(CN[6,6]CC)(H)3	C(CN[6,6]CC)(NC[6a]H)(O)	C(N[6,6]C[6,6]2)(CH3)2(CNO)	C(CN[6,6]CC)(H)3	C(CN[6,6]CC)(NC[6a]H)(O)	106.4493	1.715	4	106.4493	2.942	4	106.4493	2.942	4	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	N[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(N[6a]C[6a]N[6a])(CH3)2(CNO)	C(CN[6a]CC)(H)3	C(CN[6a]CC)(NC[6]H)(O)	C(N[6a]C[6a]N[6a])(CH3)2(CNO)	C(CN[6a]CC)(H)3	C(CN[6a]CC)(NC[6]H)(O)	110.6175	7.647	2	110.6175	58.482	2	110.6175	58.482	2	108.5846	11.328	89	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:2:	C[6a]-3:C[3]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:N-2:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	C(CC[6a]C[3]C)(H)3	C(CC[6a]C[3]C)(NHH)(NO)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	C(CC[6a]C[3]C)(H)3	C(CC[6a]C[3]C)(NHH)(NO)	108.4098	1.912	4	108.4098	3.656	4	108.4098	3.656	4	108.4098	3.656	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:4:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(NC[6a]Al)(CH3)2(CCN)	C(CCCN)(H)3	C(CCCN)(NAlN)(CH3)	C(NC[6a]Al)(CH3)2(CCN)	C(CCCN)(H)3	C(CCCN)(NAlN)(CH3)	106.6140	3.008	2	106.6140	9.048	2	108.4255	2.439	10	109.2593	3.244	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:4:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(NTcC)(CH3)2(CCN)	C(CCCN)(H)3	C(CCCN)(NTcO)(CH3)	C(NTcC)(CH3)2(CCN)	C(CCCN)(H)3	C(CCCN)(NTcO)(CH3)	108.8784	0.820	8	108.8784	0.672	8	108.4255	2.439	10	109.2593	3.244	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:4:	S-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(SCo2)(CH3)2(CCN)	C(CCCS)(H)3	C(CCCS)(NCoC)(CH3)	C(SCo2)(CH3)2(CCN)	C(CCCS)(H)3	C(CCCS)(NCoC)(CH3)	109.9797	1.662	6	109.9797	2.761	6	110.3016	2.508	8	109.2593	3.244	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:3:4:	S-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(SFeO)(CH3)2(CCN)	C(CCCS)(H)3	C(CCCS)(NFeC)(CH3)	C(SFeO)(CH3)2(CCN)	C(CCCS)(H)3	C(CCCS)(NFeC)(CH3)	111.2675	1.122	2	111.2675	1.259	2	110.3016	2.508	8	109.2593	3.244	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:4:1:	C[5,6]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[5,6]C[5,5,6]C[5,6])(CH3)2(CCO)	C(CC[5,6]CC)(H)3	C(CC[5,6]CC)(CC[5]CC)(O)	C(C[5,6]C[5,5,6]C[5,6])(CH3)2(CCO)	C(CC[5,6]CC)(H)3	C(CC[5,6]CC)(CC[5]CC)(O)	108.9660	0.085	2	108.9660	0.007	2	108.9660	0.007	2	110.0992	5.421	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:4:1:	C[5]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[5]C[5,5,6]C[5])(CH3)2(CCO)	C(CC[5]CC)(H)3	C(CC[5,6]CC)(CC[5]CC)(O)	C(C[5]C[5,5,6]C[5])(CH3)2(CCO)	C(CC[5]CC)(H)3	C(CC[5,6]CC)(CC[5]CC)(O)	106.9580	1.421	2	106.9580	2.020	2	107.2398	0.835	4	110.0992	5.421	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:4:1:	C[5]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2)(CH3)2(CCO)	C(CC[5]CC)(H)3	C(CC[5a]CC)(CC[5]CC)(O)	C(C[5]C[5]2)(CH3)2(CCO)	C(CC[5]CC)(H)3	C(CC[5a]CC)(CC[5]CC)(O)	107.5215	0.411	2	107.5215	0.169	2	107.2398	0.835	4	110.0992	5.421	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:4:1:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[5a]C[5a]2)(CH3)2(CCO)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(CC[5]CC)(O)	C(C[5a]C[5a]2)(CH3)2(CCO)	C(CC[5a]CC)(H)3	C(CC[5a]CC)(CC[5]CC)(O)	110.6895	2.563	2	110.6895	6.570	2	110.6895	6.570	2	110.0992	5.421	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:4:1:	C[6a]-3:C-4:C-4:C-3:	C-4:F-1:F-1:F-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	C(CC[6a]CC)(F)3	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	C(CC[6a]CC)(F)3	C(CC[6a]CC)(CCHH)(O)	110.1500	0.000	1	110.1500	0.000	1	110.1500	0.000	1	110.0992	5.421	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:4:1:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CH3)2(CCO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)2(CCO)	C(CC[6a]CC)(H)3	C(CC[6a]CC)2(O)	110.5862	2.242	42	110.5862	5.028	42	110.5862	5.028	42	110.0992	5.421	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:4:1:	N-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(NC[6a]H)(CH3)2(CCO)	C(CCCN)(H)3	C(CCCN)(CH3)(O)	C(NC[6a]H)(CH3)2(CCO)	C(CCCN)(H)3	C(CCCN)(CH3)(O)	108.1033	2.283	4	108.1033	5.214	4	108.1033	5.214	4	110.0992	5.421	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:4:2:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CH3)2(CCN)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CC3)(NO)	C(C[6a]C[6a]2)(CH3)2(CCN)	C(CC[6a]CC)(H)3	C(CC[6a]CC)(CC3)(NO)	109.8845	1.829	4	109.8845	3.345	4	109.8845	3.345	4	109.4444	1.661	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:4:2:	O-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-2:	C(OCo2)(CH3)2(CCO)	C(CCCO)(H)3	C(CCCO)(CH3)(OCo)	C(OCo2)(CH3)2(CCO)	C(CCCO)(H)3	C(CCCO)(CH3)(OCo)	108.7298	0.600	6	108.7298	0.361	6	109.2684	1.164	10	109.4444	1.661	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:4:2:	O-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-2:	C(OLiC)(CH3)2(CCO)	C(CCCO)(H)3	C(CCCO)2(OLi)	C(OLiC)(CH3)2(CCO)	C(CCCO)(H)3	C(CCCO)2(OLi)	110.0763	1.200	4	110.0763	1.439	4	109.2684	1.164	10	109.4444	1.661	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:4:3:	C-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CC3)(H)3	C(CC3)(CH3)(CHH)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CC3)(H)3	C(CC3)(CH3)(CHH)	111.4880	0.000	1	111.4880	0.000	1	111.4880	0.000	1	112.0264	4.401	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:1:1:1:	4:4:3:	N[5]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(N[5]C[5,6a]O[5])(CH3)2(CCC)	C(CN[5]CC)(H)3	C(CN[5]CC)(CH3)(CHH)	C(N[5]C[5,6a]O[5])(CH3)2(CCC)	C(CN[5]CC)(H)3	C(CN[5]CC)(CH3)(CHH)	112.1610	2.397	4	112.1610	5.747	4	112.1610	5.747	4	112.0264	4.401	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:2:1:1:	3:4:3:	C-3:C-4:C-4:C-3:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(CC3)(OC)(H)2	C(C[6a]C[6a]2)(CC3)(CCC)	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(CC3)(OC)(H)2	C(C[6a]C[6a]2)(CC3)(CCC)	107.5210	0.000	1	107.5210	0.000	1	107.5210	0.000	1	107.5210	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:2:1:1:	4:2:1:	C-3:C-4:C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(CC3)(OC)(H)2	C(CC3)(OC)(O)	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(CC3)(OC)(H)2	C(CC3)(OC)(O)	109.5680	0.000	1	109.5680	0.000	1	109.5680	0.000	1	109.5680	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:2:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	C(CC[6a]CC)(OC)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	C(CC[6a]CC)(OC)(H)2	C(CC[6a]CC)(CHH)(H)	109.2960	0.000	1	109.2960	0.000	1	112.5393	8.743	3	112.5393	8.743	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:2:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	C(CC[6a]CC)(OC)(H)2	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	C(CC[6a]CC)(OC)(H)2	C(CC[6a]CC)(CCH)(H)	114.1610	1.307	2	114.1610	1.708	2	112.5393	8.743	3	112.5393	8.743	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:2:1:1:	4:4:1:	C[5a]-3:C-4:C-4:C-3:	C-4:C-2:H-1:H-1:	C-4:C-4:O-1:	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C(CC[5a]CC)(CC)(H)2	C(CC[5a]CC)(CH3)(O)	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C(CC[5a]CC)(CC)(H)2	C(CC[5a]CC)(CH3)(O)	108.7940	0.487	4	108.7940	0.237	4	108.7940	0.237	4	108.7940	0.237	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	3:4:1:	N-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(CCCN)(CNO)(H)2	C(NC[6]H)(CCCN)(O)	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(CCCN)(CNO)(H)2	C(NC[6]H)(CCCN)(O)	106.8420	0.000	1	106.8420	0.000	1	106.8420	0.000	1	106.8420	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	3:4:3:	C-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(CC3)(CCH)(H)2	C(C[6a]C[6a]2)(CC3)(CCC)	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(CC3)(CCH)(H)2	C(C[6a]C[6a]2)(CC3)(CCC)	112.7220	0.000	1	112.7220	0.000	1	112.7220	0.000	1	112.7220	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:2:1:	C-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]O)(CCHH)2(COO)	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	C(CC[5]O)(CCHH)2(COO)	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	109.0780	1.070	8	109.0780	1.144	8	108.6999	2.288	9	108.6198	2.316	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:2:1:	C-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	105.6750	0.000	1	105.6750	0.000	1	108.6999	2.288	9	108.6198	2.316	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C(CC[6a]CC)(OH)(O)	110.4010	0.000	1	110.4010	0.000	1	108.5519	2.013	10	108.6198	2.316	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C(CC[6a]CC)(CCC)(H)2	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C(CC[6a]CC)(CCC)(H)2	C(CC[6a]CC)(OC)(O)	109.6480	0.000	1	109.6480	0.000	1	108.5519	2.013	10	108.6198	2.316	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(CC[6a]CC)(CC[5]C)(H)2	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(CC[6a]CC)(CC[5]C)(H)2	C(CC[6a]CC)(OC)(O)	109.2285	1.436	2	109.2285	2.062	2	108.5519	2.013	10	108.6198	2.316	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C(CC[6a]CC)(OC)(O)	109.2450	0.000	1	109.2450	0.000	1	108.5519	2.013	10	108.6198	2.316	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CC[6a]CC)(CCC)(H)2	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CC[6a]CC)(CCC)(H)2	C(CC[6a]CC)(OC)(O)	108.1480	0.532	2	108.1480	0.283	2	108.5519	2.013	10	108.6198	2.316	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C(CC[6a]CC)(OH)(O)	108.2200	0.000	1	108.2200	0.000	1	108.5519	2.013	10	108.6198	2.316	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C(CC[6a]CC)(CCC)(H)2	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C(CC[6a]CC)(CCC)(H)2	C(CC[6a]CC)(OC)(O)	106.6260	1.379	2	106.6260	1.901	2	108.5519	2.013	10	108.6198	2.316	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(CC[6a]CC)(NOO)(H)2	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(CC[6a]CC)(NOO)(H)2	C(CC[6a]CC)(OC)(O)	107.1500	2.508	3	107.1500	6.290	3	107.1500	6.290	3	108.6198	2.316	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:2:1:	N[5a]-3:C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	C(CN[5a]CC)(NCH)(H)2	C(CN[5a]CC)(OC)(O)	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	C(CN[5a]CC)(NCH)(H)2	C(CN[5a]CC)(OC)(O)	109.4934	0.454	5	109.4934	0.206	5	109.4934	0.206	5	108.6198	2.316	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	C(CC[5a]CC)(NCS)(H)2	C(CC[5a]CC)(CC[3]H)(H)	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	C(CC[5a]CC)(NCS)(H)2	C(CC[5a]CC)(CC[3]H)(H)	109.3200	0.000	1	109.3200	0.000	1	109.3200	0.000	1	107.5470	2.479	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:3:1:	N-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(CCCN)(CNO)(H)2	C(CCCN)(NCH)(O)	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(CCCN)(CNO)(H)2	C(CCCN)(NCH)(O)	106.6605	0.493	2	106.6605	0.243	2	106.6605	0.243	2	107.5470	2.479	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:4:1:	C-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHH)2(COO)	C(CC3)(CCH)(H)2	C(C[5]C[5]2C)(CC3)(O)	C(CC[5]O)(CCHH)2(COO)	C(CC3)(CCH)(H)2	C(C[5]C[5]2C)(CC3)(O)	110.4750	2.430	8	110.4750	5.906	8	110.4750	5.906	8	110.2797	5.453	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:3:1:1:	4:4:1:	C[5a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C(CC[5a]CC)(COO)(H)2	C(CC[5a]CC)(CH3)(O)	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C(CC[5a]CC)(COO)(H)2	C(CC[5a]CC)(CH3)(O)	109.4985	2.491	2	109.4985	6.206	2	109.4985	6.206	2	110.2797	5.453	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	3:4:4:	N-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	N-3:C-4:C-4:	C(NC[6a]Zn)(CCHH)(CH3)(CCN)	C(CCCN)(CH3)(H)2	C(NC[6a]Zn)(CCCN)(CH3)	C(NC[6a]Zn)(CCHH)(CH3)(CCN)	C(CCCN)(CH3)(H)2	C(NC[6a]Zn)(CCCN)(CH3)	108.1930	0.000	1	108.1930	0.000	1	108.1930	0.000	1	108.1930	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	C(CC[6a]CC)(CCHH)(H)2	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	C(CC[6a]CC)(CCHH)(H)2	C(CC[6a]CC)(OC)(O)	109.2420	0.000	1	109.2420	0.000	1	108.4110	4.090	5	108.3734	5.198	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CC[6a]CC)(CH3)(H)2	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CC[6a]CC)(CH3)(H)2	C(CC[6a]CC)(OH)(O)	106.9870	3.002	2	106.9870	9.014	2	108.4110	4.090	5	108.3734	5.198	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CC[6a]CC)(CHHN)(H)2	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CC[6a]CC)(CHHN)(H)2	C(CC[6a]CC)(OC)(O)	109.4195	0.752	2	109.4195	0.565	2	108.4110	4.090	5	108.3734	5.198	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(CC[6a]CC)(H)2	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(CC[6a]CC)(H)2	C(CC[6a]CC)(OH)(O)	105.5590	0.000	1	105.5590	0.000	1	108.2795	14.802	2	108.3734	5.198	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(CC[6a]CC)(H)2	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(CC[6a]CC)(H)2	C(CC[6a]CC)(OH)(O)	111.0000	0.000	1	111.0000	0.000	1	108.2795	14.802	2	108.3734	5.198	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(CCFF)(H)2	C(CC[6a]CC)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(CCFF)(H)2	C(CC[6a]CC)(NC[6a]H)(O)	111.5940	0.000	1	111.5940	0.000	1	107.7287	7.037	4	107.3612	5.067	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(CF3)(H)2	C(CC[6a]CC)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(CF3)(H)2	C(CC[6a]CC)(NC[6a]H)(O)	106.0695	0.605	2	106.0695	0.366	2	107.7287	7.037	4	107.3612	5.067	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	C(CC[6a]CC)(CFFH)(H)2	C(CC[6a]CC)(NCH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	C(CC[6a]CC)(CFFH)(H)2	C(CC[6a]CC)(NCH)(O)	107.1820	0.000	1	107.1820	0.000	1	107.7287	7.037	4	107.3612	5.067	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:S-4:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C(CC[6a]CC)(SC[6a]OO)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C(CC[6a]CC)(SC[6a]OO)(H)2	C(CC[6a]CC)(CHH)(H)	107.3860	0.000	1	107.3860	0.000	1	107.3860	0.000	1	107.3612	5.067	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:S-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CHHS)(CH3)(CNO)	C(CC[6a]CC)(SCOO)(H)2	C(CC[6a]CC)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CHHS)(CH3)(CNO)	C(CC[6a]CC)(SCOO)(H)2	C(CC[6a]CC)(NC[6a]H)(O)	105.4025	0.524	2	105.4025	0.275	2	105.4025	0.275	2	107.3612	5.067	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:3:1:	N-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(CCCN)2(H)2	C(CCCN)(NCH)(O)	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(CCCN)2(H)2	C(CCCN)(NCH)(O)	109.7840	0.000	1	109.7840	0.000	1	109.7840	0.000	1	107.3612	5.067	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:3:2:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-2:	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(CNO)	C(CC[6a]CC)(CH3)(H)2	C(CC[6a]CC)(NCH)(OAl)	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(CNO)	C(CC[6a]CC)(CH3)(H)2	C(CC[6a]CC)(NCH)(OAl)	106.5620	0.000	1	106.5620	0.000	1	106.5620	0.000	1	106.5620	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:4:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	C(CC[6a]CC)(CCHH)(H)2	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	C(CC[6a]CC)(CCHH)(H)2	C(CC[6a]CC)(CCHH)(O)	107.7230	0.000	1	107.7230	0.000	1	108.1325	0.335	2	108.1325	0.335	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:1:1:	4:4:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C(CC[6a]CC)(CCHH)(H)2	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C(CC[6a]CC)(CCHH)(H)2	C(CC[6a]CC)(CCHH)(O)	108.5420	0.000	1	108.5420	0.000	1	108.1325	0.335	2	108.1325	0.335	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:2:1:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	C(CC[6a]CC)(CF3)(OC)(H)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	C(CC[6a]CC)(CF3)(OC)(H)	C(CC[6a]CC)(CHH)(H)	105.5010	0.000	1	105.5010	0.000	1	105.5010	0.000	1	105.5010	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:3:	4:4:3:1:	4:1:1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	C(CC[6a]CC)(CCHH)(COO)(H)	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	C(CC[6a]CC)(CCHH)(COO)(H)	C(CC[6a]CC)(H)(O)	108.8285	0.916	2	108.8285	0.839	2	108.8285	0.839	2	108.8285	0.839	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	2:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N-2:C-4:Cl-1:	C(CClN)(CH3)3	C(CC3)(H)3	C(NC[6a])(CC3)(Cl)	C(CClN)(CH3)3	C(CC3)(H)3	C(NC[6a])(CC3)(Cl)	109.1763	0.939	6	109.1763	0.881	6	109.1763	0.881	6	109.1763	0.881	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:2:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N-2:C-4:	C(CC[6a]N)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]N[6a])(NC[6a])(CC3)	C(CC[6a]N)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]N[6a])(NC[6a])(CC3)	109.7043	1.557	12	109.7043	2.424	12	109.7043	2.424	12	109.5376	2.132	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:2:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N-2:C-4:	C(CN[5]N)(CH3)3	C(CC3)(H)3	C(N[5]C[5]2)(NC[6a])(CC3)	C(CN[5]N)(CH3)3	C(CC3)(H)3	C(N[5]C[5]2)(NC[6a])(CC3)	109.2647	0.569	3	109.2647	0.324	3	109.2647	0.324	3	109.5376	2.132	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:2:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:N-2:C-4:	C(CN[5a]N)(CH3)3	C(CC3)(H)3	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CC3)	C(CN[5a]N)(CH3)3	C(CC3)(H)3	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CC3)	109.4157	2.614	3	109.4157	6.834	3	109.4157	6.834	3	109.5376	2.132	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:2:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[6]-3:N-2:C-4:	C(CN[6]N)(CH3)3	C(CC3)(H)3	C(N[6]C[6]2)(NC[6a])(CC3)	C(CN[6]N)(CH3)3	C(CC3)(H)3	C(N[6]C[6]2)(NC[6a])(CC3)	109.2660	0.648	3	109.2660	0.420	3	109.2660	0.420	3	109.5376	2.132	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4]-3:C[6a]-3:C-4:	C(CC[6a]C[4])(CH3)3	C(CC3)(H)3	C(C[4]Si[4]C[4])(C[6a]C[6a]2)(CC3)	C(CC[6a]C[4])(CH3)3	C(CC3)(H)3	C(C[4]Si[4]C[4])(C[6a]C[6a]2)(CC3)	110.6070	2.589	3	110.6070	6.703	3	110.6070	6.703	3	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C(CC[6a]C[5])(CH3)3	C(CC3)(H)3	C(C[5]C[5]S[5])(C[6a]C[6a]2)(CC3)	C(CC[6a]C[5])(CH3)3	C(CC3)(H)3	C(C[5]C[5]S[5])(C[6a]C[6a]2)(CC3)	110.5092	2.230	18	110.5092	4.972	18	110.5092	4.972	18	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(CH3)3	C(CC3)(H)3	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC3)	C(CC[5a]C[5])(CH3)3	C(CC3)(H)3	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC3)	111.2690	1.417	3	111.2690	2.007	3	111.2690	2.007	3	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(CC[5a]2)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a]N[5a])2(CC3)	C(CC[5a]2)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a]N[5a])2(CC3)	112.4185	1.645	6	112.4185	2.707	6	112.4185	2.707	6	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-3:P[5]-3:C-4:	C(CC[6]P[5])(CH3)3	C(CC3)(H)3	C(C[6]N[6]2)(P[5]O[5]2)(CC3)	C(CC[6]P[5])(CH3)3	C(CC3)(H)3	C(C[6]N[6]2)(P[5]O[5]2)(CC3)	111.5850	5.079	3	111.5850	25.795	3	111.5850	25.795	3	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CB[5]C)(CC3)	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CB[5]C)(CC3)	110.6530	2.069	3	110.6530	4.281	3	110.9512	7.279	18	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CC3)	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CC3)	111.6133	4.028	6	111.6133	16.224	6	110.9512	7.279	18	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CLiSi)(CC3)	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CLiSi)(CC3)	110.6983	2.802	3	110.6983	7.850	3	110.9512	7.279	18	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CSi[4]H)(CC3)	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CSi[4]H)(CC3)	110.8413	1.023	3	110.8413	1.046	3	110.9512	7.279	18	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CZrC)(CC3)	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CZrC)(CC3)	110.2877	2.432	3	110.2877	5.916	3	110.9512	7.279	18	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C(CC[6a]C[5])(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(C[5]C[5]2)(CC3)	C(CC[6a]C[5])(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(C[5]C[5]2)(CC3)	111.0730	3.525	3	111.0730	12.428	3	111.0730	12.428	3	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N-3:C-4:	C(CN[5]N)(CH3)3	C(CC3)(H)3	C(N[5]C[5]2)(NC[6a]Pd)(CC3)	C(CN[5]N)(CH3)3	C(CC3)(H)3	C(N[5]C[5]2)(NC[6a]Pd)(CC3)	110.4635	2.222	6	110.4635	4.937	6	110.5436	8.186	9	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N-3:C-4:	C(CN[5]N)(CH3)3	C(CC3)(H)3	C(N[5]C[5]2)(NC[6a]Ti)(CC3)	C(CN[5]N)(CH3)3	C(CC3)(H)3	C(N[5]C[5]2)(NC[6a]Ti)(CC3)	110.7037	4.511	3	110.7037	20.346	3	110.5436	8.186	9	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5]-3:C[5]-3:C-4:	C(CC[5]P[5])(CH3)3	C(CC3)(H)3	C(P[5]C[5]P[5])(C[5]N[5]2)(CC3)	C(CC[5]P[5])(CH3)3	C(CC3)(H)3	C(P[5]C[5]P[5])(C[5]N[5]2)(CC3)	111.4243	1.058	3	111.4243	1.119	3	111.4243	1.119	3	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Si-3:Si-3:C-4:	C(CSi2)(CH3)3	C(CC3)(H)3	C(SiC[6a]2)(SiC[5]P)(CC3)	C(CSi2)(CH3)3	C(CC3)(H)3	C(SiC[6a]2)(SiC[5]P)(CC3)	111.6432	1.502	6	111.6432	2.256	6	111.6432	2.256	6	111.0198	5.883	72	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4]-3:C-4:H-1:	C(CC[4]H)(CH3)3	C(CC3)(H)3	C(C[4]C[4,6a]P[4])(CC3)(H)	C(CC[4]H)(CH3)3	C(CC3)(H)3	C(C[4]C[4,6a]P[4])(CC3)(H)	109.5822	2.430	9	109.5822	5.905	9	109.5982	5.923	12	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4]-3:C-4:H-1:	C(CC[4]H)(CH3)3	C(CC3)(H)3	C(C[4]Ga[4]Si[4])(CC3)(H)	C(CC[4]H)(CH3)3	C(CC3)(H)3	C(C[4]Ga[4]Si[4])(CC3)(H)	109.6460	2.992	3	109.6460	8.953	3	109.5982	5.923	12	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)3	C(CC3)(H)3	C(C[5]B[5]P[5])(CC3)(H)	C(CC[5]H)(CH3)3	C(CC3)(H)3	C(C[5]B[5]P[5])(CC3)(H)	109.6943	4.064	6	109.6943	16.516	6	109.8732	8.278	33	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)3	C(CC3)(H)3	C(C[5]B[5]S[5])(CC3)(H)	C(CC[5]H)(CH3)3	C(CC3)(H)3	C(C[5]B[5]S[5])(CC3)(H)	109.6740	3.873	6	109.6740	15.003	6	109.8732	8.278	33	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]B[5])(CC3)(H)	C(CC[5]H)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]B[5])(CC3)(H)	110.4162	2.049	6	110.4162	4.197	6	109.8732	8.278	33	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]C[5])(CC3)(H)	C(CC[5]H)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]C[5])(CC3)(H)	109.5757	0.896	3	109.5757	0.803	3	109.8732	8.278	33	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)3	C(CC3)(H)3	C(C[5]C[5]2)(CC3)(H)	C(CC[5]H)(CH3)3	C(CC3)(H)3	C(C[5]C[5]2)(CC3)(H)	110.0823	2.461	6	110.0823	6.055	6	109.8732	8.278	33	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(CH3)3	C(CC3)(H)3	C(C[5]P[5]2)(CC3)(H)	C(CC[5]H)(CH3)3	C(CC3)(H)3	C(C[5]P[5]2)(CC3)(H)	109.6482	3.206	6	109.6482	10.281	6	109.8732	8.278	33	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:I-1:	C(CC[5]I)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]O[5])(CC3)(I)	C(CC[5]I)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]O[5])(CC3)(I)	111.3220	3.449	2	111.3220	11.897	2	111.3220	11.897	2	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]N[5])(CC3)(O)	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]N[5])(CC3)(O)	109.3113	2.832	3	109.3113	8.020	3	109.3113	8.020	3	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a,6]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a,6]C[5a])(CC3)(O)	109.2787	1.065	3	109.2787	1.135	3	109.5644	4.118	33	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	109.6703	2.533	18	109.6703	6.415	18	109.5644	4.118	33	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a]2)(CC3)(O)	C(CC[5a]O)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a]2)(CC3)(O)	109.5268	1.502	6	109.5268	2.255	6	109.5644	4.118	33	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a]N[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a]N[5a])(CC3)(O)	109.4823	1.613	3	109.4823	2.601	3	109.5644	4.118	33	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a]O[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a]O[5a])(CC3)(O)	109.3720	1.299	3	109.3720	1.688	3	109.5644	4.118	33	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]B[6]S[6])(CC3)(H)	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]B[6]S[6])(CC3)(H)	110.2340	2.870	3	110.2340	8.236	3	110.0295	12.719	24	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]C[6,6a]B[6])(CC3)(H)	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]C[6,6a]B[6])(CC3)(H)	110.3303	4.840	6	110.3303	23.423	6	110.0295	12.719	24	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]C[6,6a]C[6])(CC3)(H)	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]C[6,6a]C[6])(CC3)(H)	109.9493	4.833	3	109.9493	23.360	3	110.0295	12.719	24	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]C[6,6a]O[6])(CC3)(H)	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]C[6,6a]O[6])(CC3)(H)	109.6500	3.206	3	109.6500	10.279	3	110.0295	12.719	24	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]C[6]2)(CC3)(H)	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]C[6]2)(CC3)(H)	109.8920	3.137	3	109.8920	9.843	3	110.0295	12.719	24	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]Ga[6]Ge[6])(CC3)(H)	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]Ga[6]Ge[6])(CC3)(H)	109.8467	3.178	3	109.8467	10.100	3	110.0295	12.719	24	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]N[6]2)(CC3)(H)	C(CC[6]H)(CH3)3	C(CC3)(H)3	C(C[6]N[6]2)(CC3)(H)	110.0033	5.025	3	110.0033	25.255	3	110.0295	12.719	24	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:I-1:	C(CC[6]I)(CH3)3	C(CC3)(H)3	C(C[6]C[6]2)(CC3)(I)	C(CC[6]I)(CH3)3	C(CC3)(H)3	C(C[6]C[6]2)(CC3)(I)	110.6712	2.275	6	110.6712	5.178	6	110.6712	5.178	6	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:O-1:	C(CC[6]O)(CH3)3	C(CC3)(H)3	C(C[6]C[6]2)(CC3)(O)	C(CC[6]O)(CH3)3	C(CC3)(H)3	C(C[6]C[6]2)(CC3)(O)	110.1753	2.107	3	110.1753	4.441	3	110.1753	4.441	3	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:H-1:	C(CC[6a]H)(CH3)3	C(CC3)(H)3	C(C[6a]B[6,6,6a]C[6a,6a])(CC3)(H)	C(CC[6a]H)(CH3)3	C(CC3)(H)3	C(C[6a]B[6,6,6a]C[6a,6a])(CC3)(H)	110.2520	4.862	3	110.2520	23.637	3	110.2520	23.637	3	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)3	C(CC3)(H)3	C(C[6a]C[5a,6a]C[6a])(CC3)(O)	C(CC[6a]O)(CH3)3	C(CC3)(H)3	C(C[6a]C[5a,6a]C[6a])(CC3)(O)	109.1522	2.552	6	109.1522	6.511	6	109.5602	6.501	27	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a,6a]C[6a])(CC3)(O)	C(CC[6a]O)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a,6a]C[6a])(CC3)(O)	109.5690	3.114	12	109.5690	9.699	12	109.5602	6.501	27	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(O)	109.8204	1.877	9	109.8204	3.522	9	109.5602	6.501	27	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[4]-3:C-4:S-1:	C(CN[4]S)(CH3)3	C(CC3)(H)3	C(N[4]C[4]2)(CC3)(S)	C(CN[4]S)(CH3)3	C(CC3)(H)3	C(N[4]C[4]2)(CC3)(S)	110.1390	2.085	21	110.1390	4.349	21	110.1390	4.349	21	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)3	C(CC3)(H)3	C(N[5]C[5,5]N[5])(CC3)(O)	C(CN[5]O)(CH3)3	C(CC3)(H)3	C(N[5]C[5,5]N[5])(CC3)(O)	109.5250	2.185	3	109.5250	4.773	3	109.9661	8.819	98	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)3	C(CC3)(H)3	C(N[5]C[5,6a]C[5])(CC3)(O)	C(CN[5]O)(CH3)3	C(CC3)(H)3	C(N[5]C[5,6a]C[5])(CC3)(O)	110.0271	2.998	21	110.0271	8.991	21	109.9661	8.819	98	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)3	C(CC3)(H)3	C(N[5]C[5]2)(CC3)(O)	C(CN[5]O)(CH3)3	C(CC3)(H)3	C(N[5]C[5]2)(CC3)(O)	109.9666	3.019	74	109.9666	9.115	74	109.9661	8.819	98	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:S-1:	C(CN[5]S)(CH3)3	C(CC3)(H)3	C(N[5]C[5]2)(CC3)(S)	C(CN[5]S)(CH3)3	C(CC3)(H)3	C(N[5]C[5]2)(CC3)(S)	110.4701	2.418	9	110.4701	5.847	9	110.4701	5.847	9	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C-4:O-1:	C(CN[5a]O)(CH3)3	C(CC3)(H)3	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	C(CN[5a]O)(CH3)3	C(CC3)(H)3	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	109.5758	3.143	27	109.5758	9.881	27	109.5758	9.881	27	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CH3)3	C(CC3)(H)3	C(N[6]C[6]2)(CC3)(O)	C(CN[6]O)(CH3)3	C(CC3)(H)3	C(N[6]C[6]2)(CC3)(O)	109.8740	2.231	3	109.8740	4.977	3	109.6432	5.630	6	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]O)(CH3)3	C(CC3)(H)3	C(N[6]C[6]N[6])(CC3)(O)	C(CN[6]O)(CH3)3	C(CC3)(H)3	C(N[6]C[6]N[6])(CC3)(O)	109.4123	2.989	3	109.4123	8.937	3	109.6432	5.630	6	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:Si-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]H)(SiCCO)(CH3)2	C(CSiCC)(H)3	C(C[5]C[5,6]N[5])(CSiCC)(H)	C(CC[5]H)(SiCCO)(CH3)2	C(CSiCC)(H)3	C(C[5]C[5,6]N[5])(CSiCC)(H)	108.5735	0.361	2	108.5735	0.131	2	108.5735	0.131	2	109.8664	7.585	309	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:C-2:	C(CC[5]C)(CH3)3	C(CC3)(H)3	C(C[5]C[5]2)(CC3)(CN)	C(CC[5]C)(CH3)3	C(CC3)(H)3	C(C[5]C[5]2)(CC3)(CN)	110.0753	3.085	6	110.0753	9.518	6	110.0753	9.518	6	109.8810	2.647	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:O-2:	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]2)(CC3)(OC)	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]2)(CC3)(OC)	110.2787	1.319	3	110.2787	1.739	3	110.2787	1.739	3	109.8810	2.647	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:C-2:	C(CC[5a]C)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a]N[5a])(CC3)(CC)	C(CC[5a]C)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a]N[5a])(CC3)(CC)	109.7218	1.042	6	109.7218	1.086	6	109.7218	1.086	6	109.8810	2.647	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:O-2:	C(CC[5a]O)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a,6a]C[5a])(CC3)(OIr)	C(CC[5a]O)(CH3)3	C(CC3)(H)3	C(C[5a]C[5a,6a]C[5a])(CC3)(OIr)	109.2590	1.311	9	109.2590	1.719	9	109.2590	1.719	9	109.8810	2.647	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:C-2:	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(CC)	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(CC)	109.2432	1.996	6	109.2432	3.986	6	109.6182	2.259	11	109.8810	2.647	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:C-2:	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]N[6a])(CC3)(CC)	C(CC[6a]C)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]N[6a])(CC3)(CC)	110.0682	0.448	5	110.0682	0.201	5	109.6182	2.259	11	109.8810	2.647	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(NC)	C(CC[6a]N)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(NC)	109.7924	0.864	9	109.7924	0.747	9	109.6037	2.257	24	109.8810	2.647	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(NS)	C(CC[6a]N)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(NS)	109.4905	1.801	15	109.4905	3.244	15	109.6037	2.257	24	109.8810	2.647	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-2:	C(CC[6a]O)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(ORu)	C(CC[6a]O)(CH3)3	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(ORu)	109.9477	1.241	15	109.9477	1.541	15	109.9477	1.541	15	109.8810	2.647	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Ge[6]-3:C-4:P-2:	C(CGe[6]P)(CH3)3	C(CC3)(H)3	C(Ge[6]N[6]2)(CC3)(PH)	C(CGe[6]P)(CH3)3	C(CC3)(H)3	C(Ge[6]N[6]2)(CC3)(PH)	110.3157	2.822	3	110.3157	7.965	3	110.3157	7.965	3	109.8810	2.647	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:N-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CH3)2(NH3)	C(CCCN)(H)3	C(C[6a]C[6a]2)(CCCN)(NO)	C(CC[6a]N)(CH3)2(NH3)	C(CCCN)(H)3	C(C[6a]C[6a]2)(CCCN)(NO)	111.2207	0.700	4	111.2207	0.490	4	111.2207	0.490	4	109.8810	2.647	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:2:	C-3:S-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(SCOO)(CH3)2	C(CCCS)(H)3	C(C[6a]C[6a]2)(CCCS)(NN)	C(CC[6a]N)(SCOO)(CH3)2	C(CCCS)(H)3	C(C[6a]C[6a]2)(CCCS)(NN)	112.9175	0.360	2	112.9175	0.130	2	112.9175	0.130	2	109.8810	2.647	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:3:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CH3)3	C(CC3)(H)3	C(C[5]C[5]P[5])(CC3)(CCH)	C(CC[5]C)(CH3)3	C(CC3)(H)3	C(C[5]C[5]P[5])(CC3)(CCH)	109.9015	3.054	6	109.9015	9.329	6	110.0728	6.240	9	110.8008	5.172	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:3:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CH3)3	C(CC3)(H)3	C(C[5]C[5]S[5])(CC3)(CCC)	C(CC[5]C)(CH3)3	C(CC3)(H)3	C(C[5]C[5]S[5])(CC3)(CCC)	110.4153	1.172	3	110.4153	1.375	3	110.0728	6.240	9	110.8008	5.172	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:3:	C-3:N-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(NCHH)(CH3)2	C(CCCN)(H)3	C(C[6a]C[6a]2)(CCCN)(CHH)	C(CC[6a]C)(NCHH)(CH3)2	C(CCCN)(H)3	C(C[6a]C[6a]2)(CCCN)(CHH)	111.8928	1.454	6	111.8928	2.113	6	111.8928	2.113	6	110.8008	5.172	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[3]-3:C-4:C-4:	C(CC[3]C)(CH3)3	C(CC3)(H)3	C(C[3]C[3]N[3])(CCHH)(CC3)	C(CC[3]C)(CH3)3	C(CC3)(H)3	C(C[3]C[3]N[3])(CCHH)(CC3)	109.9737	1.082	18	109.9737	1.171	18	109.9737	1.171	18	110.4466	2.335	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4]-3:C-4:C-4:	C(CC[4]C)(CH3)3	C(CC3)(H)3	C(C[4]Si[4]C[4])(CC[5]HH)(CC3)	C(CC[4]C)(CH3)3	C(CC3)(H)3	C(C[4]Si[4]C[4])(CC[5]HH)(CC3)	111.0703	1.373	3	111.0703	1.884	3	111.0703	1.884	3	110.4466	2.335	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[5]C)(CH3)3	C(CC3)(H)3	C(C[5]C[5]O[5])(CCHH)(CC3)	C(CC[5]C)(CH3)3	C(CC3)(H)3	C(C[5]C[5]O[5])(CCHH)(CC3)	110.6107	0.841	3	110.6107	0.707	3	110.6107	0.707	3	110.4466	2.335	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	3:4:4:	C-3:C-4:C-4:P-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[5]C)(CH3)2(PC3)	C(CCCP)(H)3	C(C[5]B[5]S[5])(CCCP)(CH3)	C(CC[5]C)(CH3)2(PC3)	C(CCCP)(H)3	C(C[5]B[5]S[5])(CCCP)(CH3)	113.5215	3.017	2	113.5215	9.104	2	113.5215	9.104	2	110.4466	2.335	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:2:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4]-4:N-2:C-4:	C(CC[4]N)(CH3)3	C(CC3)(H)3	C(C[4]B[4]C[4]H)(NC[6a])(CC3)	C(CC[4]N)(CH3)3	C(CC3)(H)3	C(C[4]B[4]C[4]H)(NC[6a])(CC3)	110.9343	2.997	3	110.9343	8.984	3	110.9343	8.984	3	110.9343	8.984	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:N-3:C-4:	C(CC[5]N)(CH3)3	C(CC3)(H)3	C(C[5]C[5]2C)(NC[6a]Cr)(CC3)	C(CC[5]N)(CH3)3	C(CC3)(H)3	C(C[5]C[5]2C)(NC[6a]Cr)(CC3)	112.7663	5.960	3	112.7663	35.524	3	112.7663	35.524	3	112.7663	35.524	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[3]-4:C-4:O-1:	C(CC[3]O)(CH3)3	C(CC3)(H)3	C(C[3]C[3]2H)(CC3)(O)	C(CC[3]O)(CH3)3	C(CC3)(H)3	C(C[3]C[3]2H)(CC3)(O)	109.1477	0.434	3	109.1477	0.189	3	109.2310	0.361	6	109.4742	7.800	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[3]-4:C-4:O-1:	C(CC[3]O)(CH3)3	C(CC3)(H)3	C(C[3]C[3]N[3]H)(CC3)(O)	C(CC[3]O)(CH3)3	C(CC3)(H)3	C(C[3]C[3]N[3]H)(CC3)(O)	109.3143	0.833	3	109.3143	0.694	3	109.2310	0.361	6	109.4742	7.800	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4]-4:C-4:O-1:	C(CC[4]O)(CH3)3	C(CC3)(H)3	C(C[4]C[4]N[4]H)(CC3)(O)	C(CC[4]O)(CH3)3	C(CC3)(H)3	C(C[4]C[4]N[4]H)(CC3)(O)	109.1697	1.050	3	109.1697	1.102	3	109.1697	1.102	3	109.4742	7.800	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHO)(CH3)2	C(CC3)(H)3	C(C[5]C[5]2H)(CC3)(O)	C(CC[5]O)(CCHO)(CH3)2	C(CC3)(H)3	C(C[5]C[5]2H)(CC3)(O)	106.8508	1.399	4	106.8508	1.956	4	109.3879	10.950	24	109.4742	7.800	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]2C)(CC3)(O)	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]2C)(CC3)(O)	110.6636	5.149	5	110.6636	26.511	5	109.3879	10.950	24	109.4742	7.800	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]2O)(CC3)(O)	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]2O)(CC3)(O)	109.7143	2.852	3	109.7143	8.132	3	109.3879	10.950	24	109.4742	7.800	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5]2C)(CC3)(O)	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5]2C)(CC3)(O)	109.7000	3.780	3	109.7000	14.292	3	109.3879	10.950	24	109.4742	7.800	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5]2Fe)(CC3)(O)	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5]2Fe)(CC3)(O)	109.9583	1.921	3	109.9583	3.692	3	109.3879	10.950	24	109.4742	7.800	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5]P[5]Fe)(CC3)(O)	C(CC[5]O)(CH3)3	C(CC3)(H)3	C(C[5]C[5]P[5]Fe)(CC3)(O)	109.4118	3.232	6	109.4118	10.446	6	109.3879	10.950	24	109.4742	7.800	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(CH3)2	C(CC3)(H)3	C(C[6]S[6]2H)(CC3)(O)	C(CC[6]O)(CCHH)(CH3)2	C(CC3)(H)3	C(C[6]S[6]2H)(CC3)(O)	111.2720	5.821	2	111.2720	33.883	2	110.4414	10.094	7	109.4742	7.800	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHO)(CH3)2	C(CC3)(H)3	C(C[6]C[6]2H)(CC3)(O)	C(CC[6]O)(CCHO)(CH3)2	C(CC3)(H)3	C(C[6]C[6]2H)(CC3)(O)	111.7680	2.198	2	111.7680	4.830	2	110.4414	10.094	7	109.4742	7.800	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CH3)3	C(CC3)(H)3	C(C[6]C[6]2H)(CC3)(O)	C(CC[6]O)(CH3)3	C(CC3)(H)3	C(C[6]C[6]2H)(CC3)(O)	109.0033	2.318	3	109.0033	5.373	3	110.4414	10.094	7	109.4742	7.800	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Si[6]-4:C-4:O-1:	C(CSi[6]O)(CH3)3	C(CC3)(H)3	C(Si[6]Si[6]2Si)(CC3)(O)	C(CSi[6]O)(CH3)3	C(CC3)(H)3	C(Si[6]Si[6]2Si)(CC3)(O)	108.6987	1.000	3	108.6987	0.999	3	108.6987	0.999	3	109.4742	7.800	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:2:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:N-2:	C(CC[5]N)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]2H)(CC3)(NO)	C(CC[5]N)(CH3)3	C(CC3)(H)3	C(C[5]C[5,6a]2H)(CC3)(NO)	109.8747	1.112	3	109.8747	1.236	3	109.8747	1.236	3	110.0253	1.195	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	4:4:2:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Si-4:C-4:C-2:	C(CSiC)(CH3)3	C(CC3)(H)3	C(SiC3)(CC3)(CSi)	C(CSiC)(CH3)3	C(CC3)(H)3	C(SiC3)(CC3)(CSi)	110.1760	1.298	3	110.1760	1.685	3	110.1760	1.685	3	110.0253	1.195	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	5:2:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[3x3,4,3x5,14x6]-5:N-2:C-4:	C(CC[3x3,4,3x5,14x6]N)(CH3)3	C(CC3)(H)3	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(CC3)	C(CC[3x3,4,3x5,14x6]N)(CH3)3	C(CC3)(H)3	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(CC3)	110.8857	2.110	24	110.8857	4.451	24	110.8857	4.451	24	110.8857	4.451	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	5:3:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5,5]-5:C[6]-3:C-4:	C(CP[5,5]C[6])(CH3)3	C(CC3)(H)3	C(P[5,5]O[5]4)(C[6]N[6]2)(CC3)	C(CP[5,5]C[6])(CH3)3	C(CC3)(H)3	C(P[5,5]O[5]4)(C[6]N[6]2)(CC3)	111.3013	2.745	3	111.3013	7.535	3	111.3013	7.535	3	111.3013	7.535	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:1:1:1:	6:2:4:	C-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5x3,5x5,20x6]-6:N-2:C-4:	C(CC[5x3,5x5,20x6]N)(CH3)3	C(CC3)(H)3	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NC[6a])(CC3)	C(CC[5x3,5x5,20x6]N)(CH3)3	C(CC3)(H)3	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NC[6a])(CC3)	110.7877	0.820	3	110.7877	0.673	3	110.7877	0.673	3	110.7877	0.673	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:3:1:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHH)(CH3)2	C(CC3)(CCO)(H)2	C(C[6]S[6]2H)(CC3)(O)	C(CC[6]O)(CCHH)(CH3)2	C(CC3)(CCO)(H)2	C(C[6]S[6]2H)(CC3)(O)	106.9080	0.000	1	106.9080	0.000	1	106.9080	0.000	1	106.9080	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)3	C(CC3)(CH3)(H)2	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)(CCHH)3	C(CC3)(CH3)(H)2	C(C[6a]C[6a]2)(CC3)(O)	108.6407	1.452	3	108.6407	2.107	3	108.7917	1.927	9	108.7917	1.927	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:4:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)3	C(CCHH)(CC3)(H)2	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)(CCHH)3	C(CCHH)(CC3)(H)2	C(C[6a]C[6a]2)(CC3)(O)	108.8672	1.490	6	108.8672	2.219	6	108.7917	1.927	9	108.7917	1.927	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:4:2:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:C-4:O-2:H-1:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCHO)(CH3)2	C(CCHH)(CC3)(OH)(H)	C(C[5]C[5]2H)(CC3)(O)	C(CC[5]O)(CCHO)(CH3)2	C(CCHH)(CC3)(OH)(H)	C(C[5]C[5]2H)(CC3)(O)	117.3110	0.368	2	117.3110	0.135	2	117.3110	0.135	2	114.0667	31.645	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	3:4:4:4:	4:4:2:1:	4:4:1:	C-3:C-4:C-4:C-4:	C-4:C-4:O-2:H-1:	C[6]-4:C-4:O-1:	C(CC[6]O)(CCHO)(CH3)2	C(CCHH)(CC3)(OSi)(H)	C(C[6]C[6]2H)(CC3)(O)	C(CC[6]O)(CCHO)(CH3)2	C(CCHH)(CC3)(OSi)(H)	C(C[6]C[6]2H)(CC3)(O)	107.5780	0.000	1	107.5780	0.000	1	107.5780	0.000	1	114.0667	31.645	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:2:2:3:	3:3:4:1:	4:1:1:	C-4:S-2:S-2:C-3:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:H-1:O-1:	C(CC[6a]N[5]H)(SC[6a])2(CHO)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCSS)(H)	C(CCSS)(H)(O)	C(CC[6a]N[5]H)(SC[6a])2(CHO)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCSS)(H)	C(CCSS)(H)(O)	118.1135	0.733	2	118.1135	0.538	2	118.1135	0.538	2	118.1135	0.538	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:2:3:1:	3:4:1:1:	4:1:1:	C-4:O-2:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:O-1:	C(CC[5a]HH)(ON[6])(CHO)(H)	C(C[5a]C[5a]N[5a])(CCHO)(H)2	C(CCHO)(H)(O)	C(CC[5a]HH)(ON[6])(CHO)(H)	C(C[5a]C[5a]N[5a])(CCHO)(H)2	C(CCHO)(H)(O)	108.3150	0.000	1	108.3150	0.000	1	108.3150	0.000	1	108.3150	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:2:3:1:	3:4:1:1:	4:2:1:	C-4:N-2:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(NP[5])(COO)(H)	C(C[5]C[5,6a]C[5])(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[5]HH)(NP[5])(COO)(H)	C(C[5]C[5,6a]C[5])(CCHN)(H)2	C(CCHN)(OC)(O)	110.5430	0.000	1	110.5430	0.000	1	110.5430	0.000	1	110.5430	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:2:3:1:	3:4:1:1:	4:3:1:	C-4:N-2:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(NC[5])(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CC[6a]HH)(NC[5])(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	109.5390	0.000	1	109.5390	0.000	1	109.5390	0.000	1	109.1000	0.177	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:2:3:1:	3:4:1:1:	4:3:1:	C-4:O-2:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(OC[6])(CCH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(CHH)(H)	C(CC[6a]HH)(OC[6])(CCH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(CHH)(H)	108.8805	0.257	2	108.8805	0.066	2	108.8805	0.066	2	109.1000	0.177	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:2:3:1:	3:4:2:1:	4:2:1:	C-4:O-2:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(OC[6a])(COO)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CCHO)(OC)(O)	C(CC[6a]HO)(OC[6a])(COO)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CCHO)(OC)(O)	109.9660	0.103	2	109.9660	0.011	2	109.9660	0.011	2	109.9660	0.011	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:2:3:1:	3:4:3:1:	3:4:1:	C-4:S-2:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:C-4:O-1:	C(CC[6a]HN)(SC[6a])(CNO)(H)	C(C[6a]C[6a]2)(CCHS)(NCH)(H)	C(NC[6a]C)(CCHS)(O)	C(CC[6a]HN)(SC[6a])(CNO)(H)	C(C[6a]C[6a]2)(CCHS)(NCH)(H)	C(NC[6a]C)(CCHS)(O)	113.2780	0.000	1	113.2780	0.000	1	113.2780	0.000	1	113.2780	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:2:3:1:	3:4:4:1:	3:4:1:	C-4:S-2:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]CH)(SC[6a])(CNO)(H)	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(NC[6a]C)(CCHS)(O)	C(CC[6a]CH)(SC[6a])(CNO)(H)	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(NC[6a]C)(CCHS)(O)	113.6750	0.000	1	113.6750	0.000	1	113.6750	0.000	1	113.6750	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:2:3:1:	4:4:1:1:	4:3:1:	C-4:O-2:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(OC[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C(CCHO)(CCH)(H)	C(CC[6]HH)(OC[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C(CCHO)(CCH)(H)	115.8800	0.000	1	115.8800	0.000	1	115.8800	0.000	1	115.8800	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	3:3:4:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:H-1:	C-3:C-3:C-4:	C(CHHO)(CCC)(H)2	C(OC[6a])(CCHH)(H)2	C(CC[6a]H)(CC[6a]O)(CCHH)	C(CHHO)(CCC)(H)2	C(OC[6a])(CCHH)(H)2	C(CC[6a]H)(CC[6a]O)(CCHH)	113.5660	0.000	1	113.5660	0.000	1	113.5660	0.000	1	113.5660	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	S-2:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CHHS)(CCH)(H)2	C(SC[5])(CCHH)(H)2	C(CC[6a]H)(CCHH)(H)	C(CHHS)(CCH)(H)2	C(SC[5])(CCHH)(H)2	C(CC[6a]H)(CCHH)(H)	111.8480	0.000	1	111.8480	0.000	1	111.8480	0.000	1	112.7028	0.616	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	S-2:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHS)(CNO)(H)2	C(SC[6a])(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	C(CHHS)(CNO)(H)2	C(SC[6a])(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	112.6347	0.886	3	112.6347	0.785	3	112.8738	0.550	5	112.7028	0.616	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	S-2:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHS)(CNO)(H)2	C(SC[6a])(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CHHS)(CNO)(H)2	C(SC[6a])(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	113.2325	0.450	2	113.2325	0.203	2	112.8738	0.550	5	112.7028	0.616	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CHHO)(CHH)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(H)2	C(CHHO)(CHH)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(H)2	113.2080	0.000	1	113.2080	0.000	1	113.2080	0.000	1	113.2080	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(COO)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(OCo)(O)	C(CHHO)(COO)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(OCo)(O)	114.2980	0.000	1	114.2980	0.000	1	114.5236	1.691	5	113.2605	2.698	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(COO)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(OCu)(O)	C(CHHO)(COO)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(OCu)(O)	113.0720	0.000	1	113.0720	0.000	1	114.5236	1.691	5	113.2605	2.698	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(COO)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CHHO)(COO)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(OH)(O)	115.0827	1.355	3	115.0827	1.835	3	114.5236	1.691	5	113.2605	2.698	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	S-2:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(H)2	C(SC[5])(CCHH)(H)2	C(CCHH)(OC)(O)	C(CHHS)(COO)(H)2	C(SC[5])(CCHH)(H)2	C(CCHH)(OC)(O)	112.4785	0.474	2	112.4785	0.225	2	112.4710	1.807	8	113.2605	2.698	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	S-2:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(H)2	C(SC[6])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CHHS)(COO)(H)2	C(SC[6])(CCHH)(H)2	C(CCHH)(OH)(O)	113.1460	1.437	4	113.1460	2.064	4	112.4710	1.807	8	113.2605	2.698	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	S-2:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(H)2	C(SC[6])(CCHH)(H)2	C(CCHH)(ONi)(O)	C(CHHS)(COO)(H)2	C(SC[6])(CCHH)(H)2	C(CCHH)(ONi)(O)	111.7150	0.000	1	111.7150	0.000	1	112.4710	1.807	8	113.2605	2.698	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	S-2:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(H)2	C(SC[6a])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CHHS)(COO)(H)2	C(SC[6a])(CCHH)(H)2	C(CCHH)(OH)(O)	110.5120	0.000	1	110.5120	0.000	1	112.4710	1.807	8	113.2605	2.698	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CHHO)(COO)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(OCo)(OH)	C(CHHO)(COO)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(OCo)(OH)	113.4520	0.000	1	113.4520	0.000	1	113.4520	0.000	1	113.4520	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:3:1:	C-4:C-3:F-1:H-1:	O-2:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(F)(H)	C(OC[6a])(CCFH)(H)2	C(CCFH)(CHH)(H)	C(CHHO)(CCH)(F)(H)	C(OC[6a])(CCFH)(H)2	C(CCFH)(CHH)(H)	110.0340	0.000	1	110.0340	0.000	1	110.0340	0.000	1	112.8839	7.012	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)2	C(OC[5])(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(OC[5])(CCHH)(H)2	C(CCHH)(CCH)(H)	114.9702	1.572	4	114.9702	2.470	4	112.9857	6.961	28	112.8839	7.012	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)2	C(OC[6])(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(OC[6])(CCHH)(H)2	C(CCHH)(CCH)(H)	116.6740	5.033	2	116.6740	25.333	2	112.9857	6.961	28	112.8839	7.012	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(CCH)(H)	110.5835	0.425	4	110.5835	0.181	4	112.9857	6.961	28	112.8839	7.012	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CHHO)(CCH)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(CHH)(H)	112.2049	2.738	8	112.2049	7.497	8	112.9857	6.961	28	112.8839	7.012	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)2	C(OP[6])(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(OP[6])(CCHH)(H)2	C(CCHH)(CCH)(H)	113.0398	1.862	10	113.0398	3.469	10	112.9857	6.961	28	112.8839	7.012	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CHHO)(CCC)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(CHH)(COO)	C(CHHO)(CCC)(H)2	C(OC[6a])(CCHH)(H)2	C(CCHH)(CHH)(COO)	113.9840	0.000	1	113.9840	0.000	1	113.9840	0.000	1	113.9840	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CHHO)(CCO)(H)2	C(OC[6])(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CHHO)(CCO)(H)2	C(OC[6])(CCHH)(H)2	C(CCHH)(CH3)(O)	114.4080	0.000	1	114.4080	0.000	1	114.4080	0.000	1	113.0170	1.645	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	S-2:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CHHS)(CCO)(H)2	C(SC[6])(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CHHS)(CCO)(H)2	C(SC[6])(CCHH)(H)2	C(CCHH)(CH3)(O)	111.8810	0.000	1	111.8810	0.000	1	112.3215	0.388	2	113.0170	1.645	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	S-2:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CHHS)(CCO)(H)2	C(SC[6a])(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CHHS)(CCO)(H)2	C(SC[6a])(CCHH)(H)2	C(CCHH)(CH3)(O)	112.7620	0.000	1	112.7620	0.000	1	112.3215	0.388	2	113.0170	1.645	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	O-2:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CHOO)(COO)(H)2	C(OC[6a])(CCHH)(OC)(H)	C(CCHH)(OC)(O)	C(CHOO)(COO)(H)2	C(OC[6a])(CCHH)(OC)(H)	C(CCHH)(OC)(O)	113.0720	0.000	1	113.0720	0.000	1	113.0720	0.000	1	113.0720	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:3:1:	4:4:3:	C-4:C-3:H-1:H-1:	S-2:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCHS)(CCC)(H)2	C(SC[6a])(CCHH)(CCH)(H)	C(CCHH)(CH3)(CHH)	C(CCHS)(CCC)(H)2	C(SC[6a])(CCHH)(CCH)(H)	C(CCHH)(CH3)(CHH)	113.1460	0.000	1	113.1460	0.000	1	113.1460	0.000	1	113.1460	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	O-2:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(OC[5])(CCHH)(CHHO)(H)	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(OC[5])(CCHH)(CHHO)(H)	C(CCHH)(CCC)(H)	115.4130	0.000	1	115.4130	0.000	1	115.5655	0.047	2	115.5655	0.047	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	O-2:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(OC[6a])(CCHH)(CH3)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(OC[6a])(CCHH)(CH3)(H)	C(CCHH)(CCH)(H)	115.7180	0.000	1	115.7180	0.000	1	115.5655	0.047	2	115.5655	0.047	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:4:4:	2:4:4:	C-4:C-3:H-1:H-1:	O-2:C-4:C-4:C-4:	N-2:C-4:C-4:	C(CCCO)(CCN)(H)2	C(OIn[6])(CCHH)(CF3)2	C(NC[6])(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(OIn[6])(CCHH)(CF3)2	C(NC[6])(CCHH)(CH3)	114.9430	0.000	1	114.9430	0.000	1	114.9430	0.000	1	114.9430	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	2:4:4:4:	3:4:1:	C-4:C-3:H-1:H-1:	O-2:C-4:C-4:C-4:	C-3:C-4:H-1:	C(CCCO)(CCH)(H)2	C(OC[5])(CCHH)(CH3)2	C(CC[5]H)(CCHH)(H)	C(CCCO)(CCH)(H)2	C(OC[5])(CCHH)(CH3)2	C(CC[5]H)(CCHH)(H)	114.1260	0.000	1	114.1260	0.000	1	114.1260	0.000	1	114.1260	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:2:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:S-2:C-4:H-1:	S-2:C-4:O-1:	C(CC[6a]HS)(COS)(H)2	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(SC[6a])(CCHH)(O)	C(CC[6a]HS)(COS)(H)2	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(SC[6a])(CCHH)(O)	113.8220	0.000	1	113.8220	0.000	1	113.8220	0.000	1	113.8220	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:2:4:1:	3:2:4:	C-4:C-3:H-1:H-1:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:N-2:C-4:	C(CC[6a]HS)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]HS)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	112.1535	0.599	2	112.1535	0.359	2	112.1535	0.359	2	112.1535	0.359	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:2:4:1:	3:4:1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HS)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(SC[6a])(CClCH)(H)	C(C[6a]C[6a]2)(CClCH)(O)	C(CC[6a]HS)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(SC[6a])(CClCH)(H)	C(C[6a]C[6a]2)(CClCH)(O)	112.6530	0.000	1	112.6530	0.000	1	112.6530	0.000	1	113.1468	1.099	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:2:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:S-2:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]HS)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]HS)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	115.2830	0.000	1	115.2830	0.000	1	115.2830	0.000	1	113.1468	1.099	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:2:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:S-2:C-4:H-1:	N-3:C-4:O-1:	C(CC[5a]HS)(CNO)(H)2	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	C(NC[6a]C)(CCHH)(O)	C(CC[5a]HS)(CNO)(H)2	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	C(NC[6a]C)(CCHH)(O)	112.7320	0.000	1	112.7320	0.000	1	112.7320	0.000	1	113.1468	1.099	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:2:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HS)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HS)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.7610	0.099	2	112.7610	0.010	2	112.7610	0.010	2	113.1468	1.099	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:2:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:S-2:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]HS)(CNO)(H)2	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(NC[6a]S)(CCHH)(O)	C(CC[6a]HS)(CNO)(H)2	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(NC[6a]S)(CCHH)(O)	112.6910	0.000	1	112.6910	0.000	1	112.6910	0.000	1	113.1468	1.099	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:2:4:1:	3:4:2:	C-4:C-3:H-1:H-1:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]HS)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]HS)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NN)	110.6270	0.000	1	110.6270	0.000	1	110.6270	0.000	1	110.6270	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:2:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a,6a]C[6a])(NC[6a])(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a,6a]C[6a])(NC[6a])(CCHH)(H)	C(CCHH)(OC)(O)	110.9430	0.000	1	110.9430	0.000	1	110.9430	0.000	1	110.9430	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:2:4:3:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:O-2:C-4:C-3:	C-3:C-4:H-1:	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(OC[6a])(CCHH)(COO)	C(CN[5]H)(CCHH)(H)	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(OC[6a])(CCHH)(COO)	C(CN[5]H)(CCHH)(H)	114.1635	0.509	4	114.1635	0.259	4	114.1635	0.259	4	114.1635	0.259	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:2:4:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:S-2:C-4:	C-4:C-3:H-1:	C(CC[6a]CS)(CCH)(H)2	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	C(CCHH)(CHH)(H)	C(CC[6a]CS)(CCH)(H)2	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	C(CCHH)(CHH)(H)	115.3540	0.000	1	115.3540	0.000	1	115.3540	0.000	1	115.3540	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:3:4:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(CC[6a]3)(COO)(H)2	C(C[6a]C[6a]2)3(CCHH)	C(CCHH)(OC)(O)	C(CC[6a]3)(COO)(H)2	C(C[6a]C[6a]2)3(CCHH)	C(CCHH)(OC)(O)	114.9280	0.000	1	114.9280	0.000	1	114.9280	0.000	1	114.9280	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:3:4:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(CC[6a]3)(CCH)(H)2	C(C[6a]C[6a]2)3(CCHH)	C(CCHH)(CCH)(H)	C(CC[6a]3)(CCH)(H)2	C(C[6a]C[6a]2)3(CCHH)	C(CCHH)(CCH)(H)	119.3320	0.000	1	119.3320	0.000	1	119.3320	0.000	1	119.3320	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	N-2:C-4:O-1:	C(CC[6a]2H)(CNO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(NC[6a])(CCHH)(O)	C(CC[6a]2H)(CNO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(NC[6a])(CCHH)(O)	113.6840	0.000	1	113.6840	0.000	1	113.6840	0.000	1	112.4855	2.873	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:H-1:	O-2:C-4:O-1:	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(OC[6a])(CCHH)(O)	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(OC[6a])(CCHH)(O)	111.2870	0.000	1	111.2870	0.000	1	111.2870	0.000	1	112.4855	2.873	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	2:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:H-1:	N-2:C-4:C-3:	C(CC[6a]HN)(CCN)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(NC[6a])(CCHH)(CCH)	C(CC[6a]HN)(CCN)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(NC[6a])(CCHH)(CCH)	111.6440	0.000	1	111.6440	0.000	1	111.6440	0.000	1	111.6440	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:2:4:	C-4:C-3:H-1:H-1:	C[5a]-3:N-3:C-4:H-1:	C[6a]-3:N-2:C-4:	C(CC[5a]HN)(CC[6a]N)(H)2	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[5a]HN)(CC[6a]N)(H)2	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	111.2500	0.000	1	111.2500	0.000	1	111.2500	0.000	1	113.1815	2.542	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:2:4:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:N-2:C-4:	C(CC[6a]HN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[5a]H)(CCHH)(H)	C(C[6a]C[6a]2)(NC[5a])(CCHH)	C(CC[6a]HN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[5a]H)(CCHH)(H)	C(C[6a]C[6a]2)(NC[5a])(CCHH)	114.5050	2.547	2	114.5050	6.487	2	113.3961	2.342	9	113.1815	2.542	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:2:4:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:N-2:C-4:	C(CC[6a]HN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]HN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	113.0793	1.231	7	113.0793	1.514	7	113.3961	2.342	9	113.1815	2.542	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:3:4:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:C-3:C-4:	C(CC[6a]HN)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]HN)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	115.5390	0.905	2	115.5390	0.819	2	115.5390	0.819	2	115.5390	0.819	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:Br-1:H-1:	C[6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CBrCH)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CBrCH)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	113.3910	0.000	1	113.3910	0.000	1	113.3910	0.000	1	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:F-1:F-1:	C[6a]-3:C-3:C-4:H-1:	N[6]-3:C-4:O-1:	C(CC[6a]CH)(CN[6]O)(F)2	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]CH)(CN[6]O)(F)2	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	C(N[6]C[6]2)(CCFF)(O)	114.0920	0.000	1	114.0920	0.000	1	114.0920	0.000	1	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:H-1:	N[6]-3:C-4:O-1:	C(CC[6a]2H)(CN[6]O)(F)2	C(C[6a]C[6a]2)2(CCFF)(H)	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]2H)(CN[6]O)(F)2	C(C[6a]C[6a]2)2(CCFF)(H)	C(N[6]C[6]2)(CCFF)(O)	112.9070	0.000	1	112.9070	0.000	1	112.9070	0.000	1	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:F-1:F-1:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	C(C[6a]C[6a]2)(CCFF)(O)	C(CC[6a]HN)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	C(C[6a]C[6a]2)(CCFF)(O)	112.9730	0.000	1	112.9730	0.000	1	112.9730	0.000	1	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:F-1:H-1:	C[6a]-3:C-3:C-4:H-1:	N[6]-3:C-4:O-1:	C(CC[6a]CH)(CN[6]O)(F)(H)	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	C(N[6]C[6]2)(CCFH)(O)	C(CC[6a]CH)(CN[6]O)(F)(H)	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	C(N[6]C[6]2)(CCFH)(O)	108.9740	0.000	1	108.9740	0.000	1	108.9740	0.000	1	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-3:C[6a]-3:C-4:H-1:	C-3:C-4:O-1:	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5]C)(CCHH)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5]C)(CCHH)(O)	113.6340	0.000	1	113.6340	0.000	1	113.6340	0.000	1	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.5400	0.055	2	112.5400	0.003	2	112.5400	0.003	2	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]C[6a]H)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]C[6a]H)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]N[5a]2)(CCHH)(O)	110.7700	0.000	1	110.7700	0.000	1	110.7700	0.000	1	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.7340	0.000	1	114.7340	0.000	1	114.9403	0.068	3	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	115.2340	0.000	1	115.2340	0.000	1	114.9403	0.068	3	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.8530	0.000	1	114.8530	0.000	1	114.9403	0.068	3	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]N[5]H)(CC[6a]O)(H)2	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]N[5]H)(CC[6a]O)(H)2	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.8520	0.000	1	111.8520	0.000	1	111.8520	0.000	1	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6]2H)(CC[6a]O)(H)2	C(C[6]C[6]2)2(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]2H)(CC[6a]O)(H)2	C(C[6]C[6]2)2(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	115.0840	0.000	1	115.0840	0.000	1	115.0840	0.000	1	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:B[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]B[5]H)(CN[5]O)(H)2	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHH)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]B[5]H)(CN[5]O)(H)2	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHH)(H)	C(N[5]C[5]2)(CCHH)(O)	111.3360	1.484	4	111.3360	2.202	4	111.3360	2.202	4	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.6230	0.000	1	113.6230	0.000	1	113.1087	0.341	3	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.8515	0.534	2	112.8515	0.285	2	113.1087	0.341	3	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.1150	0.000	1	112.1150	0.000	1	112.1895	0.011	2	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[5]N[5]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[5]N[5]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.2640	0.000	1	112.2640	0.000	1	112.1895	0.011	2	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	111.2845	0.496	2	111.2845	0.246	2	111.2845	0.246	2	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]2H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.0250	0.368	5	113.0250	0.136	5	113.0250	0.136	5	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]2H)(CNO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(NC[5]H)(CCHH)(O)	C(CC[6a]2H)(CNO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(NC[5]H)(CCHH)(O)	111.2420	0.000	1	111.2420	0.000	1	111.1207	0.011	3	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]2H)(CNO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(NC[6]H)(CCHH)(O)	C(CC[6a]2H)(CNO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(NC[6]H)(CCHH)(O)	111.0600	0.000	2	111.0600	0.000	2	111.1207	0.011	3	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:H-1:	C-3:C-4:H-1:	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6]H)(CCHH)(H)	113.5380	0.000	1	113.5380	0.000	1	113.5380	0.000	1	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.6265	0.168	2	113.6265	0.028	2	113.0430	1.035	3	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	111.8760	0.000	1	111.8760	0.000	1	113.0430	1.035	3	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(NC[6a]C)(CCHH)(O)	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(NC[6a]C)(CCHH)(O)	111.0300	0.000	1	111.0300	0.000	1	111.0300	0.000	1	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.0835	0.177	2	111.0835	0.032	2	111.0835	0.032	2	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:N[6]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]N[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(N[6]C[6]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]N[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(N[6]C[6]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.9800	0.000	1	113.9800	0.000	1	113.9800	0.000	1	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.3838	0.878	17	113.3838	0.771	17	113.3838	0.771	17	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]N[5a]H)(CC[6a]O)(H)2	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]N[5a]H)(CC[6a]O)(H)2	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.9455	0.076	2	113.9455	0.006	2	113.9455	0.006	2	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	P-3:P-3:C-4:H-1:	N-3:C-4:O-1:	C(CHPP)(CNO)(H)2	C(PC[6a]2)2(CCHH)(H)	C(NC[6a]C)(CCHH)(O)	C(CHPP)(CNO)(H)2	C(PC[6a]2)2(CCHH)(H)	C(NC[6a]C)(CCHH)(O)	112.0320	0.000	1	112.0320	0.000	1	112.0320	0.000	1	112.8029	1.788	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:2:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-2:	C(CC[5a]C[6a]H)(CC[6a]N)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[5a]C[6a]H)(CC[6a]N)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NN)	115.2000	0.000	1	115.2000	0.000	1	115.2000	0.000	1	115.2000	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:3:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:C-3:	C(CC[5a]C[6a]H)(CC[6a]C)(H)2	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[5a]C[6a]H)(CC[6a]C)(H)2	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	112.4230	0.000	1	112.4230	0.000	1	112.4230	0.000	1	112.4230	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6]-3:C-4:C-4:	C(CC[6a]2H)(CC[6]C)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[6a]2H)(CC[6]C)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(C[6]C[6]2)(CCHH)(CH3)	112.2460	0.000	1	112.2460	0.000	1	112.2460	0.000	1	112.2460	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:O-1:	C(CC[5a]C[6a]H)(CHO)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(H)(O)	C(CC[5a]C[6a]H)(CHO)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(H)(O)	112.8460	0.000	1	112.8460	0.000	1	112.8460	0.000	1	112.3380	0.516	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:	C(CC[6a]C[6]H)(CHH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CCHH)(H)2	C(CC[6a]C[6]H)(CHH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CCHH)(H)2	111.8300	0.000	1	111.8300	0.000	1	111.8300	0.000	1	112.3380	0.516	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:2:1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]2H)(COO)(F)2	C(C[6a]C[6a]2)2(CCFF)(H)	C(CCFF)(OC)(O)	C(CC[6a]2H)(COO)(F)2	C(C[6a]C[6a]2)2(CCFF)(H)	C(CCFF)(OC)(O)	110.7890	0.000	1	110.7890	0.000	1	110.7890	0.000	1	113.3946	3.931	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:2:1:	C-4:C-3:F-1:F-1:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]N[5]H)(COO)(F)2	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCFF)(H)	C(CCFF)(OC)(O)	C(CC[6a]N[5]H)(COO)(F)2	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCFF)(H)	C(CCFF)(OC)(O)	114.8700	0.000	1	114.8700	0.000	1	114.8700	0.000	1	113.3946	3.931	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	B[6a]-3:B[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(CB[6a]B[5]H)(COO)(H)2	C(B[6a]N[6a]2)(B[5]O[5]2)(CCHH)(H)	C(CCHH)(OC)(O)	C(CB[6a]B[5]H)(COO)(H)2	C(B[6a]N[6a]2)(B[5]O[5]2)(CCHH)(H)	C(CCHH)(OC)(O)	112.3223	0.875	3	112.3223	0.766	3	112.3223	0.766	3	113.3946	3.931	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]2H)(COO)(H)2	C(C[5]N[5]2)2(CCHH)(H)	C(CCHH)(OFe)(O)	C(CC[5]2H)(COO)(H)2	C(C[5]N[5]2)2(CCHH)(H)	C(CCHH)(OFe)(O)	115.5560	0.000	1	115.5560	0.000	1	114.0655	4.443	2	113.3946	3.931	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]2H)(COO)(H)2	C(C[5]N[5]2)2(CCHH)(H)	C(CCHH)(OH)(O)	C(CC[5]2H)(COO)(H)2	C(C[5]N[5]2)2(CCHH)(H)	C(CCHH)(OH)(O)	112.5750	0.000	1	112.5750	0.000	1	114.0655	4.443	2	113.3946	3.931	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]2H)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[5a]2H)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C(CCHH)(OC)(O)	115.3100	0.574	2	115.3100	0.330	2	115.3100	0.330	2	113.3946	3.931	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]C[6a]H)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[5a]C[6a]H)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(OC)(O)	111.5290	0.000	1	111.5290	0.000	1	111.5290	0.000	1	113.3946	3.931	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]2H)(COO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(CCHH)(OH)(O)	C(CC[6a]2H)(COO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(CCHH)(OH)(O)	111.9890	0.000	1	111.9890	0.000	1	111.9890	0.000	1	113.3946	3.931	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(NC[6]S)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(NC[6]S)(CCHH)(H)	C(CCHH)(OC)(O)	117.9780	0.000	1	117.9780	0.000	1	117.9780	0.000	1	113.3946	3.931	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]N[5]H)(COO)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6a]N[5]H)(COO)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(CCHH)(H)	C(CCHH)(OC)(O)	112.7655	0.467	2	112.7655	0.218	2	112.7655	0.218	2	113.3946	3.931	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]N[5a]H)(COO)(H)2	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6a]N[5a]H)(COO)(H)2	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(OC)(O)	111.5150	0.000	1	111.5150	0.000	1	111.5150	0.000	1	113.3946	3.931	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	P-3:P-3:C-4:H-1:	C-4:O-2:O-1:	C(CHPP)(COO)(H)2	C(PC[6a]2)2(CCHH)(H)	C(CCHH)(OC)(O)	C(CHPP)(COO)(H)2	C(PC[6a]2)2(CCHH)(H)	C(CCHH)(OC)(O)	114.3950	0.000	1	114.3950	0.000	1	114.3950	0.000	1	113.3946	3.931	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:C-4:H-1:	C-4:C-3:H-1:	C(CC[5a]CH)(CCH)(H)2	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	C(CCHH)(CHH)(H)	C(CC[5a]CH)(CCH)(H)2	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	C(CCHH)(CHH)(H)	115.9570	0.000	1	115.9570	0.000	1	115.9570	0.000	1	113.4281	3.173	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:O-1:	C(CC[5a]C[6a]H)(CCO)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(COO)(O)	C(CC[5a]C[6a]H)(CCO)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(COO)(O)	115.2800	0.000	1	115.2800	0.000	1	115.2800	0.000	1	113.4281	3.173	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:O-1:	C(CC[5a]C[6a]H)(CNO)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(NCH)(O)	C(CC[5a]C[6a]H)(CNO)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(NCH)(O)	112.6660	0.000	1	112.6660	0.000	1	112.6660	0.000	1	113.4281	3.173	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:I-1:	C(CC[6a]CH)(CCI)(H)2	C(C[6a]C[6a]N[6a])(CN[5]O)(CCHH)(H)	C(CCHH)(CHH)(I)	C(CC[6a]CH)(CCI)(H)2	C(C[6a]C[6a]N[6a])(CN[5]O)(CCHH)(H)	C(CCHH)(CHH)(I)	115.8300	0.000	1	115.8300	0.000	1	115.8300	0.000	1	113.4281	3.173	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]2H)(CCH)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(CCHH)(CHH)(H)	C(CC[6a]2H)(CCH)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(CCHH)(CHH)(H)	112.8770	1.042	2	112.8770	1.086	2	112.8770	1.086	2	113.4281	3.173	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]2H)(CNO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(CCHH)(NCO)(O)	C(CC[6a]2H)(CNO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(CCHH)(NCO)(O)	111.9700	0.000	1	111.9700	0.000	1	112.0183	2.126	3	113.4281	3.173	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]2H)(CNO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(CCHH)(NCS)(O)	C(CC[6a]2H)(CNO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(CCHH)(NCS)(O)	110.5850	0.000	1	110.5850	0.000	1	112.0183	2.126	3	113.4281	3.173	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]2H)(CNO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(CCHH)(NHH)(O)	C(CC[6a]2H)(CNO)(H)2	C(C[6a]C[6a]2)2(CCHH)(H)	C(CCHH)(NHH)(O)	113.5000	0.000	1	113.5000	0.000	1	112.0183	2.126	3	113.4281	3.173	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CCHH)(CHH)(H)	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CCHH)(CHH)(H)	112.7390	0.000	1	112.7390	0.000	1	112.7390	0.000	1	113.4281	3.173	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:2:	C-4:C-3:F-1:F-1:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:O-2:	C(CC[6a]HN)(CCO)(F)2	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	C(CCFF)(CHH)(OS)	C(CC[6a]HN)(CCO)(F)2	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	C(CCFF)(CHH)(OS)	114.3020	0.000	1	114.3020	0.000	1	114.3020	0.000	1	114.1205	10.037	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:2:	C-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C-4:N-3:O-2:	C(CC[5]2H)(CNO)(H)2	C(C[5]N[5]2)2(CCHH)(H)	C(CCHH)(NCH)(OFe)	C(CC[5]2H)(CNO)(H)2	C(C[5]N[5]2)2(CCHH)(H)	C(CCHH)(NCH)(OFe)	117.0500	0.000	1	117.0500	0.000	1	117.0500	0.000	1	114.1205	10.037	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:2:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:N-2:	C(CC[5a]C[6a]H)(CCN)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(COO)(NO)	C(CC[5a]C[6a]H)(CCN)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(COO)(NO)	112.5650	4.081	2	112.5650	16.658	2	112.5650	16.658	2	114.1205	10.037	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:3:	C-4:C-3:H-1:H-1:	C[5a]-3:N-3:C-4:H-1:	C-4:C-3:C-3:	C(CC[5a]HN)(CCC)(H)2	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	C(CCHH)(CCH)(CHH)	C(CC[5a]HN)(CCC)(H)2	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	C(CCHH)(CCH)(CHH)	113.7120	0.000	1	113.7120	0.000	1	113.7120	0.000	1	113.6025	0.024	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:3:3:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:C-3:	C(CC[6a]HN)(CCC)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CCHH)(CHH)(COO)	C(CC[6a]HN)(CCC)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CCHH)(CHH)(COO)	113.4930	0.000	1	113.4930	0.000	1	113.4930	0.000	1	113.6025	0.024	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CH3)(O)	114.8060	0.758	2	114.8060	0.575	2	114.8060	0.575	2	115.0277	3.747	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[5a]C[6a]H)(CCO)(H)2	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)2(O)	C(CC[5a]C[6a]H)(CCO)(H)2	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)2(O)	112.7600	0.000	1	112.7600	0.000	1	115.5490	15.557	2	115.0277	3.747	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[5a]C[6a]H)(CCO)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)2(O)	C(CC[5a]C[6a]H)(CCO)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)2(O)	118.3380	0.000	1	118.3380	0.000	1	115.5490	15.557	2	115.0277	3.747	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CCO)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[6a]HN)(CCO)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CCHH)(CH3)(O)	114.7280	1.335	2	114.7280	1.782	2	114.7280	1.782	2	115.0277	3.747	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:2:	3:4:1:	C-4:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:O-1:	C(CC[6a]2O)(CC[6a]O)(F)(H)	C(C[6a]C[6a]2)2(CCFH)(OH)	C(C[6a]C[6a]2)(CCFH)(O)	C(CC[6a]2O)(CC[6a]O)(F)(H)	C(C[6a]C[6a]2)2(CCFH)(OH)	C(C[6a]C[6a]2)(CCFH)(O)	113.0550	0.000	1	113.0550	0.000	1	113.0550	0.000	1	112.6205	0.378	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:2:	3:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C[6a]-3:C-4:C-2:	C-3:C-4:H-1:	C(CC[6a]N[5]C)(CCH)(H)2	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)(CN)	C(CC[6a]H)(CCHH)(H)	C(CC[6a]N[5]C)(CCH)(H)2	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)(CN)	C(CC[6a]H)(CCHH)(H)	112.1860	0.000	1	112.1860	0.000	1	112.1860	0.000	1	112.6205	0.378	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:2:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C-4:C-4:O-1:	C(CC[6a]2C)(CCO)(H)2	C(C[6a]C[6a]2)2(CCHH)(CC)	C(CCHH)(CH3)(O)	C(CC[6a]2C)(CCO)(H)2	C(C[6a]C[6a]2)2(CCHH)(CC)	C(CCHH)(CH3)(O)	116.5510	0.000	1	116.5510	0.000	1	116.5510	0.000	1	115.7710	1.217	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:2:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:O-1:	C(CC[6a]2O)(CCO)(H)2	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CCHH)(CH3)(O)	C(CC[6a]2O)(CCO)(H)2	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CCHH)(CH3)(O)	114.9910	0.000	1	114.9910	0.000	1	114.9910	0.000	1	115.7710	1.217	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:3:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:C-3:	C-3:C-4:H-1:	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C(CC[5]H)(CCHH)(H)	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C(CC[5]H)(CCHH)(H)	112.5490	0.452	6	112.5490	0.204	6	112.5490	0.204	6	112.5490	0.204	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:O-3:	C-4:C-3:H-1:	C(CC[6]2O)(CCH)(H)2	C(C[6]C[6]N[6])2(CCHH)(OCu2)	C(CCHH)(CHH)(H)	C(CC[6]2O)(CCH)(H)2	C(C[6]C[6]N[6])2(CCHH)(OCu2)	C(CCHH)(CHH)(H)	113.3770	0.246	2	113.3770	0.061	2	113.3770	0.061	2	112.8955	0.475	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:	C(CC[6a]2C)(CCH)(H)2	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CCHH)(CCC)(H)	C(CC[6a]2C)(CCH)(H)2	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CCHH)(CCC)(H)	112.8810	0.000	1	112.8810	0.000	1	112.8810	0.000	1	112.8955	0.475	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-3:	C-4:C-3:H-1:	C(CC[6a]2O)(CCH)(H)2	C(C[6a]C[6a]2)2(CCHH)(OZn2)	C(CCHH)(CHH)(H)	C(CC[6a]2O)(CCH)(H)2	C(C[6a]C[6a]2)2(CCHH)(OZn2)	C(CCHH)(CHH)(H)	111.9470	0.000	1	111.9470	0.000	1	111.9470	0.000	1	112.8955	0.475	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:3:	4:3:3:	C-4:C-3:H-1:H-1:	C[6]-3:C[6a]-3:C-4:O-3:	C-4:O-3:C-3:	C(CC[6a]C[6]O)(CCO)(H)2	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CCHH)(OZn2)	C(CCHH)(OZn2)(CCH)	C(CC[6a]C[6]O)(CCO)(H)2	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CCHH)(OZn2)	C(CCHH)(OZn2)(CCH)	115.4185	1.255	2	115.4185	1.575	2	115.4185	1.575	2	115.4185	1.575	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:3:	4:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:C-3:	C(CC[6a]2C)(CCC)(H)2	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CCHH)(CHHN)(CHH)	C(CC[6a]2C)(CCC)(H)2	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CCHH)(CHHN)(CHH)	119.3170	0.000	1	119.3170	0.000	1	119.3170	0.000	1	119.3170	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:4:	3:2:4:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:C-4:	C[6a]-3:N-2:C-4:	C(CC[6a]CN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(CH3)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]CN)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(CH3)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	113.8747	1.467	3	113.8747	2.153	3	113.6063	1.723	4	113.6063	1.723	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:4:	3:2:4:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:C-4:	C[6a]-3:N-2:C-4:	C(CC[6a]CN)(CC[6a]N)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(CH3)	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	C(CC[6a]CN)(CC[6a]N)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(CH3)	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	112.8010	0.000	1	112.8010	0.000	1	113.6063	1.723	4	113.6063	1.723	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:4:	3:3:4:	C-4:C-3:H-1:H-1:	C[6]-3:N-3:C-4:C-4:	C[6]-3:N-3:C-4:	C(CC[6]CN)(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6a]Ni)(CCHH)(CH3)	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]CN)(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6a]Ni)(CCHH)(CH3)	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	112.1390	0.000	1	112.1390	0.000	1	112.1390	0.000	1	112.1390	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:4:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:O-2:O-1:	C(CC[5a]2C)(COO)(H)2	C(C[5a]N[5a]2)2(CCHH)2	C(CCHH)(OH)(O)	C(CC[5a]2C)(COO)(H)2	C(C[5a]N[5a]2)2(CCHH)2	C(CCHH)(OH)(O)	115.3540	1.315	2	115.3540	1.730	2	115.3540	1.730	2	114.4927	3.091	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:4:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:B[5]-3:C-4:C-4:	C-4:O-2:O-1:	C(CC[6a]B[5]C)(COO)(H)2	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHH)(CH3)	C(CCHH)(OC)(O)	C(CC[6a]B[5]C)(COO)(H)2	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHH)(CH3)	C(CCHH)(OC)(O)	112.7700	0.000	1	112.7700	0.000	1	112.7700	0.000	1	114.4927	3.091	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:4:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:C-4:	C-4:C-3:H-1:	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	C(CCHH)(CHH)(H)	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	C(CCHH)(CHH)(H)	114.0260	0.000	1	114.0260	0.000	1	114.0260	0.000	1	114.7673	1.150	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:4:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:C-3:H-1:	C(CC[6a]2C)(CCH)(H)2	C(C[6a]C[6a]2)2(CCHH)(CCHO)	C(CCHH)(CHH)(H)	C(CC[6a]2C)(CCH)(H)2	C(C[6a]C[6a]2)2(CCHH)(CCHO)	C(CCHH)(CHH)(H)	115.9970	0.000	1	115.9970	0.000	1	115.1380	1.476	2	114.7673	1.150	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:3:4:4:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:C-3:H-1:	C(CC[6a]2C)(CCH)(H)2	C(C[6a]C[6a]2)2(CCHH)(CHHN)	C(CCHH)(CHH)(H)	C(CC[6a]2C)(CCH)(H)2	C(C[6a]C[6a]2)2(CCHH)(CHHN)	C(CCHH)(CHH)(H)	114.2790	0.000	1	114.2790	0.000	1	115.1380	1.476	2	114.7673	1.150	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(OGa[4x6])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(OGa[4x6])(CCHH)(O)	116.9570	0.000	1	116.9570	0.000	1	113.5740	5.634	4	113.0960	5.103	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(OC[6a])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(OC[6a])(CCHH)(O)	112.1705	1.090	2	112.1705	1.187	2	113.5740	5.634	4	113.0960	5.103	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(OC[4])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(OC[4])(CCHH)(O)	112.9980	0.000	1	112.9980	0.000	1	113.5740	5.634	4	113.0960	5.103	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[5a,6]2)(CCHH)(H)2	C(ON[5])(CCHH)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[5a,6]2)(CCHH)(H)2	C(ON[5])(CCHH)(O)	111.8420	0.000	1	111.8420	0.000	1	111.8420	0.000	1	113.0960	5.103	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:Cl-1:H-1:	O-2:C-4:O-1:	C(CC[6a]ClH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(Cl)(H)	C(OC[6a])(CCHH)(O)	C(CC[6a]ClH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(Cl)(H)	C(OC[6a])(CCHH)(O)	111.0000	0.000	1	111.0000	0.000	1	111.0000	0.000	1	113.0960	5.103	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(OC[6a])(CCHH)(O)	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(OC[6a])(CCHH)(O)	114.4415	3.443	2	114.4415	11.854	2	114.4415	11.854	2	113.0960	5.103	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	P-3:C-4:H-1:H-1:	P-2:C-4:H-1:	C(CHHP)(CHP)(H)2	C(PC[6a]C[5])(CCHH)(H)2	C(PC[6a])(CCHH)(H)	C(CHHP)(CHP)(H)2	C(PC[6a]C[5])(CCHH)(H)2	C(PC[6a])(CCHH)(H)	111.8430	0.000	1	111.8430	0.000	1	111.8430	0.000	1	113.0960	5.103	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:Br-1:Br-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[5a]HH)(CC[6a]O)(Br)2	C(N[5a]C[5a,6a]N[5a])(CBr2C)(H)2	C(C[6a]C[6a]2)(CBr2C)(O)	C(CN[5a]HH)(CC[6a]O)(Br)2	C(N[5a]C[5a,6a]N[5a])(CBr2C)(H)2	C(C[6a]C[6a]2)(CBr2C)(O)	110.2370	0.000	1	110.2370	0.000	1	110.2370	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:Br-1:H-1:	C[5a]-3:C-4:Br-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	110.7530	0.000	1	110.7530	0.000	1	110.7530	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	114.5790	1.486	2	114.5790	2.209	2	114.0703	1.881	3	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(C[5a]C[5a]S[5a])(CBrCH)(O)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(C[5a]C[5a]S[5a])(CBrCH)(O)	113.0530	0.000	1	113.0530	0.000	1	114.0703	1.881	3	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	113.1157	0.966	15	113.1157	0.934	15	113.1157	0.934	15	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	N-3:C-4:O-1:	C(CC[6a]BrH)(CNO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(NC[6a]C)(CBrCH)(O)	C(CC[6a]BrH)(CNO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(NC[6a]C)(CBrCH)(O)	112.4640	0.000	1	112.4640	0.000	1	112.4640	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CNO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(H)2	C(NC[6a]C)(CBrCH)(O)	C(CC[6a]HH)(CNO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(H)2	C(NC[6a]C)(CBrCH)(O)	112.3550	0.000	1	112.3550	0.000	1	112.3550	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:Br-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[5a]HH)(CC[6a]O)(Br)(H)	C(N[5a]C[5a,6a]N[5a])(CBrCH)(H)2	C(C[6a]C[6a]2)(CBrCH)(O)	C(CN[5a]HH)(CC[6a]O)(Br)(H)	C(N[5a]C[5a,6a]N[5a])(CBrCH)(H)2	C(C[6a]C[6a]2)(CBrCH)(O)	114.2360	0.000	1	114.2360	0.000	1	114.2360	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	N-3:C-4:O-1:	C(CC[6a]BrH)(CNO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(Br)(H)	C(NC[6a]H)(CClCH)(O)	C(CC[6a]BrH)(CNO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(Br)(H)	C(NC[6a]H)(CClCH)(O)	113.0195	0.431	2	113.0195	0.185	2	113.0195	0.185	2	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CC[5,5,6]C)(CCHH)(H)2	C(CC[5,6]N)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CC[5,5,6]C)(CCHH)(H)2	C(CC[5,6]N)(CCHH)(H)	114.8950	0.000	1	114.8950	0.000	1	114.0535	4.422	4	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CC[6]C)(CCHH)(H)2	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CC[6]C)(CCHH)(H)2	C(CC[6]H)(CCHH)(H)	115.2320	0.000	1	115.2320	0.000	1	114.0535	4.422	4	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]H)(CCHH)(H)	115.1800	0.000	1	115.1800	0.000	1	114.0535	4.422	4	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]H)(CCHH)(H)	110.9070	0.000	1	110.9070	0.000	1	114.0535	4.422	4	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[5]O)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[5]O)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	113.7760	0.000	1	113.7760	0.000	1	113.1704	3.634	9	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[5a]O)(CCHH)(H)2	C(NC[5a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[5a]O)(CCHH)(H)2	C(NC[5a]H)(CCHH)(O)	116.1625	0.098	2	116.1625	0.010	2	113.1704	3.634	9	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	111.2030	0.074	2	111.2030	0.005	2	113.1704	3.634	9	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[6a]O)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[6a]O)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	112.5068	0.654	4	112.5068	0.428	4	113.1704	3.634	9	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[5a]HH)(CNO)(H)2	C(C[5a]N[5a]2)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CC[5a]HH)(CNO)(H)2	C(C[5a]N[5a]2)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	113.1140	0.000	1	113.1140	0.000	1	113.1140	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6])(CCHH)(H)2	C(CC[6]H)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6])(CCHH)(H)2	C(CC[6]H)(CCHH)(H)	115.1550	0.000	1	115.1550	0.000	1	115.1550	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:	C(CC[6]HH)(CC[6]H)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]HH)(CC[6]H)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(C[6]C[6]2)(CCHH)(H)	110.1230	0.000	1	110.1230	0.000	1	110.1230	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6]-3:C-4:O-1:	C(CC[6]HH)(CC[6]O)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]HH)(CC[6]O)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(C[6]C[6]2)(CCHH)(O)	114.4310	0.000	1	114.4310	0.000	1	114.4310	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6,6a]N[6])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6,6a]N[6])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.5630	0.000	1	112.5630	0.000	1	112.5630	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]BrH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]BrH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C(N[5]C[5]2)(CCHH)(O)	111.3600	0.000	1	111.3600	0.000	1	111.3600	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]H)(CCHH)(H)	C(CC[6a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]H)(CCHH)(H)	113.4660	0.000	1	113.4660	0.000	1	112.5310	1.748	2	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CN[5]N)(CCHH)(H)	C(CC[6a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CN[5]N)(CCHH)(H)	111.5960	0.000	1	111.5960	0.000	1	112.5310	1.748	2	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[4]-3:C-4:Cl-1:	C(CC[6a]HH)(CC[4]Cl)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[4]C[4]2)(CCHH)(Cl)	C(CC[6a]HH)(CC[4]Cl)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[4]C[4]2)(CCHH)(Cl)	115.8200	0.000	1	115.8200	0.000	1	115.8200	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C-4:O-1:	C(CC[6a]HH)(CC[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[5]N[5]2)(CCHH)(O)	C(CC[6a]HH)(CC[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[5]N[5]2)(CCHH)(O)	111.6930	0.000	1	111.6930	0.000	1	111.6930	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]HH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]HH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	113.2276	1.558	5	113.2276	2.427	5	113.2276	2.427	5	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:O-1:	C(CC[6a]HH)(CC[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[6]C[5,6]C[6])(CCHH)(O)	112.9180	0.000	1	112.9180	0.000	1	113.2433	3.937	3	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:O-1:	C(CC[6a]HH)(CC[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[6]C[6]2)(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[6]C[6]2)(CCHH)(O)	113.4060	2.778	2	113.4060	7.715	2	113.2433	3.937	3	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(CC[6a]H)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]HH)(CC[6a]H)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)	116.9710	0.000	1	116.9710	0.000	1	116.9710	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HH)(CC[6a]O)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HH)(CC[6a]O)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	111.7100	0.000	1	111.7100	0.000	1	112.6554	3.469	14	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.7282	1.918	13	112.7282	3.678	13	112.6554	3.469	14	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(NC[5a]H)(CCHH)(O)	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(NC[5a]H)(CCHH)(O)	113.1585	0.203	2	113.1585	0.041	2	113.2368	2.551	10	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(NC[6]H)(CCHH)(O)	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(NC[6]H)(CCHH)(O)	110.1490	0.000	1	110.1490	0.000	1	113.2368	2.551	10	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	113.7003	1.406	7	113.7003	1.978	7	113.2368	2.551	10	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C(CC[6a]HH)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	111.9490	0.000	1	111.9490	0.000	1	111.4607	0.902	3	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C(CC[6a]HH)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(N[5a]C[5a]2)(CCHH)(O)	110.3660	0.000	1	110.3660	0.000	1	111.4607	0.902	3	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:O-1:	C(CC[6a]HH)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	112.0670	0.000	1	112.0670	0.000	1	111.4607	0.902	3	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C(CC[6a]HH)(CN[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(N[6]C[5,6]C[6])(CCHH)(O)	C(CC[6a]HH)(CN[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(N[6]C[5,6]C[6])(CCHH)(O)	111.4700	0.000	1	111.4700	0.000	1	111.4700	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CHHN)(CCH)(H)2	C(NC[6]H)(CCHH)(H)2	C(CC[6]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(NC[6]H)(CCHH)(H)2	C(CC[6]H)(CCHH)(H)	114.1860	0.000	1	114.1860	0.000	1	113.9110	2.638	3	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CHHN)(CCH)(H)2	C(NC[6a]H)(CCHH)(H)2	C(CC[6a]C)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(NC[6a]H)(CCHH)(H)2	C(CC[6a]C)(CCHH)(H)	112.1670	0.000	1	112.1670	0.000	1	113.9110	2.638	3	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CHHN)(CCH)(H)2	C(NC[6a]S)(CCHH)(H)2	C(CC[6a]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(NC[6a]S)(CCHH)(H)2	C(CC[6a]H)(CCHH)(H)	115.3800	0.000	1	115.3800	0.000	1	113.9110	2.638	3	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	111.3035	2.321	2	111.3035	5.389	2	111.9798	1.429	6	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(NC[6a]S)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(NC[6a]S)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	112.3180	0.358	4	112.3180	0.128	4	111.9798	1.429	6	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CB[5]Br)(CCHH)(H)	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CB[5]Br)(CCHH)(H)	113.2660	0.000	1	113.2660	0.000	1	113.2660	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[5]HH)(CC[6a]O)(H)2	C(N[5]C[5,6a]C[5,5])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5]HH)(CC[6a]O)(H)2	C(N[5]C[5,6a]C[5,5])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	114.1280	0.000	1	114.1280	0.000	1	113.6113	3.860	15	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[5]HH)(CC[6a]O)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5]HH)(CC[6a]O)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	114.2701	2.333	8	114.2701	5.444	8	113.6113	3.860	15	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[5]HH)(CC[6a]O)(H)2	C(N[5]C[5]N[5])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5]HH)(CC[6a]O)(H)2	C(N[5]C[5]N[5])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.6468	1.150	6	112.6468	1.322	6	113.6113	3.860	15	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CN[5]HH)(CNO)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CN[5]HH)(CNO)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	110.5040	0.000	1	110.5040	0.000	1	110.5040	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CN[5]HH)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]HH)(CN[5]O)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	109.3010	0.000	1	109.3010	0.000	1	109.3010	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CN[5a]HH)(CCH)(H)2	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CC[6a]C)(CCHH)(H)	C(CN[5a]HH)(CCH)(H)2	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CC[6a]C)(CCHH)(H)	110.7190	0.000	1	110.7190	0.000	1	110.7190	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[5a]HH)(CC[6a]O)(H)2	C(N[5a]C[5a,6]N[5a])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5a]HH)(CC[6a]O)(H)2	C(N[5a]C[5a,6]N[5a])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.9910	0.000	1	112.9910	0.000	1	112.7690	1.176	36	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[5a]HH)(CC[6a]O)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5a]HH)(CC[6a]O)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	113.8655	0.197	2	113.8655	0.039	2	112.7690	1.176	36	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[5a]HH)(CC[6a]O)(H)2	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5a]HH)(CC[6a]O)(H)2	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.6317	1.037	12	112.6317	1.076	12	112.7690	1.176	36	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[5a]HH)(CC[6a]O)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5a]HH)(CC[6a]O)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.5293	0.536	3	112.5293	0.287	3	112.7690	1.176	36	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[5a]HH)(CC[6a]O)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5a]HH)(CC[6a]O)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.9185	1.225	16	112.9185	1.501	16	112.7690	1.176	36	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[5a]HH)(CC[6a]O)(H)2	C(N[5a]N[5a]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5a]HH)(CC[6a]O)(H)2	C(N[5a]N[5a]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	111.5495	0.104	2	111.5495	0.011	2	112.7690	1.176	36	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[6]HH)(CC[6a]O)(H)2	C(N[6]C[6,6]C[6])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[6]HH)(CC[6a]O)(H)2	C(N[6]C[6,6]C[6])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	115.7140	1.701	5	115.7140	2.895	5	115.6502	2.340	6	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[6]HH)(CC[6a]O)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[6]HH)(CC[6a]O)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	115.3310	0.000	1	115.3310	0.000	1	115.6502	2.340	6	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CN[6]HH)(CNO)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CN[6]HH)(CNO)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	112.5550	0.000	1	112.5550	0.000	1	112.5550	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6]HH)(CN[6]O)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]HH)(CN[6]O)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(N[6]C[6]2)(CCHH)(O)	112.3890	0.093	2	112.3890	0.009	2	112.3890	0.009	2	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C(CN[6a]HH)(CN[6]O)(H)2	C(N[6a]C[6a]N[6a])(CCHH)(H)2	C(N[6]C[6]2)(CCHH)(O)	C(CN[6a]HH)(CN[6]O)(H)2	C(N[6a]C[6a]N[6a])(CCHH)(H)2	C(N[6]C[6]2)(CCHH)(O)	111.7015	0.029	2	111.7015	0.001	2	111.7015	0.001	2	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	S-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHS)(CNO)(H)2	C(SC[6a]O)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	C(CHHS)(CNO)(H)2	C(SC[6a]O)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	113.4880	0.000	1	113.4880	0.000	1	113.4880	0.000	1	113.0231	2.719	161	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CN[5a]HH)(CC[6a]N)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	C(CN[5a]HH)(CC[6a]N)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	111.5050	0.058	2	111.5050	0.003	2	112.6587	3.995	3	112.6587	3.995	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CN[5a]HH)(CC[6a]N)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	C(CN[5a]HH)(CC[6a]N)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(NO)	114.9660	0.000	1	114.9660	0.000	1	112.6587	3.995	3	112.6587	3.995	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]O)(CCHH)(CHH)	C(CCHH)(CCC)(H)2	C(CC[6a]O)(CCHH)(H)2	C(CC[6a]O)(CCHH)(CHH)	116.2160	0.000	1	116.2160	0.000	1	116.2160	0.000	1	113.7173	4.717	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-3:C-4:C-3:	C(CC[6a]HH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]O)(CCHH)(CSS)	C(CC[6a]HH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]O)(CCHH)(CSS)	112.2830	0.000	1	112.2830	0.000	1	112.2830	0.000	1	113.7173	4.717	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:C-3:	C(CC[6a]HH)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(NC[6a]O)(CCHH)(CNO)	C(CC[6a]HH)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(NC[6a]O)(CCHH)(CNO)	112.6530	0.000	1	112.6530	0.000	1	112.6530	0.000	1	113.7173	4.717	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:F-1:F-1:	C(CC[6a]FF)(CFF)(F)2	C(C[6a]C[6a]2)(CCFF)(F)2	C(CCFF)(F)2	C(CC[6a]FF)(CFF)(F)2	C(C[6a]C[6a]2)(CCFF)(F)2	C(CCFF)(F)2	119.2950	0.000	1	119.2950	0.000	1	119.2950	0.000	1	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(H)2	C(CC[5]O)(CCHH)(H)2	C(CCHH)(O)2	C(CCHH)(COO)(H)2	C(CC[5]O)(CCHH)(H)2	C(CCHH)(O)2	113.1545	3.581	2	113.1545	12.827	2	113.1545	12.827	2	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]N[5]2)(CCHH)(H)2	C(CCHH)(O)2	C(CC[5]HH)(COO)(H)2	C(C[5]N[5]2)(CCHH)(H)2	C(CCHH)(O)2	113.7775	0.202	2	113.7775	0.041	2	113.7775	0.041	2	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C(CCHH)(O)2	C(CC[5a]HH)(COO)(H)2	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C(CCHH)(O)2	114.7157	4.415	3	114.7157	19.494	3	114.7157	19.494	3	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CC[6a]HH)(CHH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(H)2	C(CC[6a]HH)(CHH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(H)2	114.7910	0.000	1	114.7910	0.000	1	114.7910	0.000	1	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(O)2	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(O)2	112.0802	0.745	13	112.0802	0.556	13	112.0802	0.556	13	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CN[5]HH)(CHH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(H)2	C(CN[5]HH)(CHH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(H)2	97.8278	17.042	2	97.8278	290.415	2	97.8278	290.415	2	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CN[5]HH)(COO)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(O)2	C(CN[5]HH)(COO)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(O)2	113.4458	1.565	4	113.4458	2.449	4	113.4458	2.449	4	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CN[5a]HH)(CHH)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(H)2	C(CN[5a]HH)(CHH)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(H)2	165.0330	0.000	1	165.0330	0.000	1	165.0330	0.000	1	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(O)2	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(O)2	118.0370	0.000	1	118.0370	0.000	1	114.6165	23.400	2	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(O)2	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(O)2	111.1960	0.000	1	111.1960	0.000	1	114.6165	23.400	2	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CN[6]HH)(CHH)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(H)2	C(CN[6]HH)(CHH)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(H)2	109.7760	0.000	1	109.7760	0.000	1	109.7760	0.000	1	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CN[6]HH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(O)2	C(CN[6]HH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(O)2	112.5550	1.163	3	112.5550	1.352	3	112.5550	1.352	3	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:C-3:H-1:N-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6a]HH)(COO)(H)(N)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	C(CC[6a]HH)(COO)(H)(N)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	114.1410	0.792	2	114.1410	0.627	2	114.1410	0.627	2	113.7450	100.384	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C-4:O-2:O-1:	C(CC[6a]BrH)(COO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CBrCH)(OSn)(O)	C(CC[6a]BrH)(COO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CBrCH)(OSn)(O)	119.4280	0.000	1	119.4280	0.000	1	119.4280	0.000	1	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(F)2	C(C[5a]C[5a]O[5a])(CCFF)(H)2	C(CCFF)(OC)(O)	C(CC[5a]HH)(COO)(F)2	C(C[5a]C[5a]O[5a])(CCFF)(H)2	C(CCFF)(OC)(O)	113.6260	0.000	1	113.6260	0.000	1	113.6260	0.000	1	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(F)2	C(C[6a]C[6a]2)(CCFF)(H)2	C(CCFF)(OC)(O)	C(CC[6a]HH)(COO)(F)2	C(C[6a]C[6a]2)(CCFF)(H)2	C(CCFF)(OC)(O)	114.7280	0.000	1	114.7280	0.000	1	114.7280	0.000	1	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	B[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CB[5]HH)(COO)(H)2	C(B[5]C[5]O[5])(CCHH)(H)2	C(CCHH)(OC)(O)	C(CB[5]HH)(COO)(H)2	C(B[5]C[5]O[5])(CCHH)(H)2	C(CCHH)(OC)(O)	111.4920	0.000	1	111.4920	0.000	1	111.4920	0.000	1	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[5]O)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CC[5]O)(CCHH)(H)2	C(CCHH)(OC)(O)	114.8320	1.253	2	114.8320	1.570	2	113.4046	1.103	12	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[5]O)(CCHH)(H)2	C(CCHH)(OSn)(O)	C(CCHH)(COO)(H)2	C(CC[5]O)(CCHH)(H)2	C(CCHH)(OSn)(O)	111.8710	0.000	1	111.8710	0.000	1	113.4046	1.103	12	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CC[5a]O)(CCHH)(H)2	C(CCHH)(OH)(O)	112.5550	0.000	1	112.5550	0.000	1	113.4046	1.103	12	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[6]O)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CC[6]O)(CCHH)(H)2	C(CCHH)(OC)(O)	113.0840	0.000	1	113.0840	0.000	1	113.4046	1.103	12	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(OC)(O)	113.5247	0.698	3	113.5247	0.487	3	113.4046	1.103	12	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(OH)(O)	113.2767	0.862	4	113.2767	0.743	4	113.4046	1.103	12	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2)(CCHH)(H)2	C(CCHH)(OH)(O)	112.9520	3.840	2	112.9520	14.742	2	112.9520	14.742	2	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CCHH)(OC)(O)	112.1171	1.457	14	112.1171	2.122	14	112.7798	2.488	39	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	109.1940	0.000	1	109.1940	0.000	1	112.7798	2.488	39	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OC)(O)	112.8330	0.000	1	112.8330	0.000	1	112.7798	2.488	39	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	114.4630	0.011	2	114.4630	0.000	2	112.7798	2.488	39	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(OC)(O)	113.7854	1.629	5	113.7854	2.654	5	112.7798	2.488	39	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)(OC)(O)	112.6400	0.000	1	112.6400	0.000	1	112.7798	2.488	39	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	112.7307	0.814	3	112.7307	0.663	3	112.7798	2.488	39	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[5a]HH)(COO)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	113.9580	0.000	1	113.9580	0.000	1	112.7798	2.488	39	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]N[5a,6]C[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[5a]HH)(COO)(H)2	C(C[5a]N[5a,6]C[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	111.8890	0.000	1	111.8890	0.000	1	112.7798	2.488	39	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(H)2	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[5a]HH)(COO)(H)2	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	113.2216	1.532	10	113.2216	2.347	10	112.7798	2.488	39	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(CCHH)(OC)(O)	110.4760	0.000	1	110.4760	0.000	1	111.4610	2.991	3	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(CCHH)(OH)(O)	113.4580	0.000	1	113.4580	0.000	1	111.4610	2.991	3	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]N[6])(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]N[6])(CCHH)(H)2	C(CCHH)(OC)(O)	110.4490	0.000	1	110.4490	0.000	1	111.4610	2.991	3	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[5a,6a]N[6a])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[5a,6a]N[6a])(CCHH)(H)2	C(CCHH)(OH)(O)	110.6000	0.000	1	110.6000	0.000	1	113.3738	3.594	33	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CCHH)(OC)(O)	109.1220	0.000	1	109.1220	0.000	1	113.3738	3.594	33	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OC)(O)	113.5625	1.701	13	113.5625	2.893	13	113.3738	3.594	33	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OH)(O)	113.9601	1.737	15	113.9601	3.017	15	113.3738	3.594	33	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(ON)(O)	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(ON)(O)	112.2960	0.262	2	112.2960	0.068	2	113.3738	3.594	33	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CCHH)(OC)(O)	111.3070	0.000	1	111.3070	0.000	1	113.3738	3.594	33	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(NC[5a]S)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CHHN)(COO)(H)2	C(NC[5a]S)(CCHH)(H)2	C(CCHH)(OH)(O)	113.7860	0.000	1	113.7860	0.000	1	113.4095	2.929	12	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(NC[6]H)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CHHN)(COO)(H)2	C(NC[6]H)(CCHH)(H)2	C(CCHH)(OH)(O)	112.9790	0.000	1	112.9790	0.000	1	113.4095	2.929	12	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(NC[6a]C)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	C(NC[6a]C)(CCHH)(H)2	C(CCHH)(OC)(O)	115.9070	0.000	1	115.9070	0.000	1	113.4095	2.929	12	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(NC[6a]H)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	C(NC[6a]H)(CCHH)(H)2	C(CCHH)(OC)(O)	113.5813	1.770	7	113.5813	3.131	7	113.4095	2.929	12	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(NC[6a]H)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CHHN)(COO)(H)2	C(NC[6a]H)(CCHH)(H)2	C(CCHH)(OH)(O)	111.5865	0.111	2	111.5865	0.012	2	113.4095	2.929	12	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-2:H-1:	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(CC)(H)	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(CC)(H)	113.0840	0.006	2	113.0840	0.000	2	113.0840	0.000	2	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5]HH)(COO)(H)2	C(N[5]C[5,5]C[5])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CN[5]HH)(COO)(H)2	C(N[5]C[5,5]C[5])(CCHH)(H)2	C(CCHH)(OH)(O)	113.9120	0.000	1	113.9120	0.000	1	112.7522	4.306	25	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5]HH)(COO)(H)2	C(N[5]C[5,6a]C[5,6])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CN[5]HH)(COO)(H)2	C(N[5]C[5,6a]C[5,6])(CCHH)(H)2	C(CCHH)(OH)(O)	113.8340	0.000	1	113.8340	0.000	1	112.7522	4.306	25	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5]HH)(COO)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(H)2	C(CCHH)(OC)(O)	C(CN[5]HH)(COO)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(H)2	C(CCHH)(OC)(O)	114.2260	0.000	1	114.2260	0.000	1	112.7522	4.306	25	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5]HH)(COO)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(H)2	C(CCHH)(OCu)(O)	C(CN[5]HH)(COO)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(H)2	C(CCHH)(OCu)(O)	115.6120	0.000	1	115.6120	0.000	1	112.7522	4.306	25	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5]HH)(COO)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CN[5]HH)(COO)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(H)2	C(CCHH)(OH)(O)	112.8552	2.944	6	112.8552	8.670	6	112.7522	4.306	25	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5]HH)(COO)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CN[5]HH)(COO)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(OC)(O)	111.9584	1.211	5	111.9584	1.466	5	112.7522	4.306	25	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5]HH)(COO)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CN[5]HH)(COO)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(OH)(O)	112.5127	2.133	9	112.5127	4.548	9	112.7522	4.306	25	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5]HH)(COO)(H)2	C(N[5]C[5]S[5])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CN[5]HH)(COO)(H)2	C(N[5]C[5]S[5])(CCHH)(H)2	C(CCHH)(OH)(O)	111.6830	0.000	1	111.6830	0.000	1	112.7522	4.306	25	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	112.6062	1.545	6	112.6062	2.387	6	112.9601	2.234	20	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CCHH)(OH)(O)	114.3905	1.419	2	114.3905	2.014	2	112.9601	2.234	20	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OC)(O)	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OC)(O)	114.2620	0.000	1	114.2620	0.000	1	112.9601	2.234	20	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OCo)(O)	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OCo)(O)	113.8060	0.000	1	113.8060	0.000	1	112.9601	2.234	20	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OH)(O)	111.1795	0.319	2	111.1795	0.102	2	112.9601	2.234	20	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OSn)(O)	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OSn)(O)	113.6953	2.056	3	113.6953	4.228	3	112.9601	2.234	20	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(OC)(O)	111.5880	0.023	2	111.5880	0.001	2	112.9601	2.234	20	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(OH)(O)	113.8110	0.000	1	113.8110	0.000	1	112.9601	2.234	20	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)(OC)(O)	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)(OC)(O)	113.1420	0.412	2	113.1420	0.169	2	112.9601	2.234	20	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[6]HH)(COO)(H)2	C(N[6]C[6,6a]C[6])(CCHH)(H)2	C(CCHH)(OC)(O)	C(CN[6]HH)(COO)(H)2	C(N[6]C[6,6a]C[6])(CCHH)(H)2	C(CCHH)(OC)(O)	117.0235	0.074	2	117.0235	0.006	2	116.3140	1.513	3	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[6]HH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CN[6]HH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(OH)(O)	114.8950	0.000	1	114.8950	0.000	1	116.3140	1.513	3	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[6a]HH)(COO)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CN[6a]HH)(COO)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OC)(O)	113.3912	2.528	14	113.3912	6.392	14	112.7860	4.626	23	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[6a]HH)(COO)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CN[6a]HH)(COO)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OH)(O)	111.9657	0.803	8	111.9657	0.644	8	112.7860	4.626	23	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[6a]HH)(COO)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OSn)(O)	C(CN[6a]HH)(COO)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OSn)(O)	110.8740	0.000	1	110.8740	0.000	1	112.7860	4.626	23	113.0802	3.527	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OMn)2	C(CC[6a]HH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OMn)2	112.5573	1.639	6	112.5573	2.687	6	112.5573	2.687	6	112.6942	2.582	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CN[5]HH)(COO)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(H)2	C(CCHH)(OCu)2	C(CN[5]HH)(COO)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(H)2	C(CCHH)(OCu)2	112.0113	0.557	4	112.0113	0.310	4	112.0113	0.310	4	112.6942	2.582	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OSn)2	C(CN[5a]HH)(COO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(OSn)2	114.5790	0.000	1	114.5790	0.000	1	114.5790	0.000	1	112.6942	2.582	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CN[6]HH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(OCu)2	C(CN[6]HH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(OCu)2	113.8910	1.056	3	113.8910	1.115	3	112.6469	3.761	7	112.6942	2.582	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CN[6]HH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(ORh)2	C(CN[6]HH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(ORh)2	111.7138	2.018	4	111.7138	4.071	4	112.6469	3.761	7	112.6942	2.582	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CN[6a]HH)(COO)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OCu)2	C(CN[6a]HH)(COO)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(OCu)2	114.6930	0.000	1	114.6930	0.000	1	114.6930	0.000	1	112.6942	2.582	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:O-1:	C(CC[6a]BrH)(CCO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CBrCH)(COO)(O)	C(CC[6a]BrH)(CCO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CBrCH)(COO)(O)	113.4730	0.000	1	113.4730	0.000	1	113.4730	0.000	1	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:Br-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[6]HH)(CNO)(Br)(H)	C(N[6]C[6]2)(CBrCH)(H)2	C(CBrCH)(NHH)(O)	C(CN[6]HH)(CNO)(Br)(H)	C(N[6]C[6]2)(CBrCH)(H)2	C(CBrCH)(NHH)(O)	110.4560	0.000	1	110.4560	0.000	1	110.4560	0.000	1	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C-4:N-3:O-1:	C(CC[6a]BrH)(CNO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(Br)(H)	C(CClCH)(NCC)(O)	C(CC[6a]BrH)(CNO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(Br)(H)	C(CClCH)(NCC)(O)	111.0530	0.000	1	111.0530	0.000	1	111.0530	0.000	1	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-3:O-1:	C(CC[6a]ClH)(CCO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	C(CClCH)(COO)(O)	C(CC[6a]ClH)(CCO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	C(CClCH)(COO)(O)	116.0630	0.000	1	116.0630	0.000	1	116.0630	0.000	1	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	114.7665	4.846	2	114.7665	23.482	2	112.8826	5.743	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[5]O)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[5]O)(CCHH)(H)2	C(CCHH)(CCC)(H)	112.4460	0.000	1	112.4460	0.000	1	112.8826	5.743	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)2	C(CCHH)(CCH)(H)	112.3095	0.460	2	112.3095	0.212	2	112.8826	5.743	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CCH)(H)	112.2550	0.000	1	112.2550	0.000	1	112.8826	5.743	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CN[6]O)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CN[6]O)(CCHH)(H)2	C(CCHH)(CHH)(H)	111.3250	0.000	1	111.3250	0.000	1	112.8826	5.743	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(H)2	C(CC[6a]N)(CCHH)(H)2	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(H)2	C(CC[6a]N)(CCHH)(H)2	C(CCHH)(CCN)(O)	111.9520	0.000	1	111.9520	0.000	1	111.9520	0.000	1	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CC[5]C)(CCHH)(H)2	C(CCHH)(NCC)(O)	C(CCHH)(CNO)(H)2	C(CC[5]C)(CCHH)(H)2	C(CCHH)(NCC)(O)	111.1050	0.000	1	111.1050	0.000	1	112.7095	5.149	2	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CC[5]C)(CCHH)(H)2	C(CCHH)(NHH)(O)	C(CCHH)(CNO)(H)2	C(CC[5]C)(CCHH)(H)2	C(CCHH)(NHH)(O)	114.3140	0.000	1	114.3140	0.000	1	112.7095	5.149	2	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]2)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]2)(CCHH)(H)2	C(CCHH)(CCC)(H)	112.8407	1.114	3	112.8407	1.241	3	112.8407	1.241	3	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CCH)(H)2	C(C[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[5a]HH)(CCH)(H)2	C(C[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(CCC)(H)	109.4300	0.000	1	109.4300	0.000	1	112.4967	9.182	3	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CCH)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[5a]HH)(CCH)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)(CCH)(H)	115.4890	0.000	1	115.4890	0.000	1	112.4967	9.182	3	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CCH)(H)2	C(C[5a]N[5a]2)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[5a]HH)(CCH)(H)2	C(C[5a]N[5a]2)(CCHH)(H)2	C(CCHH)(CHH)(H)	112.5710	0.000	1	112.5710	0.000	1	112.4967	9.182	3	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(CCHH)(CCC)(H)	113.0530	1.005	5	113.0530	1.011	5	113.0530	1.011	5	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[6a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCH)(H)	113.4380	0.000	1	113.4380	0.000	1	112.0227	1.601	3	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCI)(H)	C(CC[6a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCI)(H)	111.6290	0.000	1	111.6290	0.000	1	112.0227	1.601	3	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCP)(H)	C(CC[6a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCP)(H)	111.0010	0.000	1	111.0010	0.000	1	112.0227	1.601	3	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CCHH)(CCH)(O)	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CCHH)(CCH)(O)	114.3585	1.686	2	114.3585	2.844	2	113.7131	4.163	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCH)(O)	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCH)(O)	112.6797	2.868	3	112.6797	8.227	3	113.7131	4.163	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCP)(O)	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCP)(O)	114.6520	0.000	1	114.6520	0.000	1	113.7131	4.163	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CHH)(O)	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CHH)(O)	114.5840	0.000	1	114.5840	0.000	1	113.7131	4.163	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CCHH)(NCH)(O)	114.7860	0.000	1	114.7860	0.000	1	112.6909	8.276	9	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(NCH)(O)	112.9038	2.656	4	112.9038	7.055	4	112.6909	8.276	9	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(NHN)(O)	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(NHN)(O)	112.2657	4.309	3	112.2657	18.568	3	112.6909	8.276	9	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CCHH)(NHN)(O)	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CCHH)(NHN)(O)	111.0200	0.000	1	111.0200	0.000	1	112.6909	8.276	9	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	In-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CInHH)(CCH)(H)2	C(InClC)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CInHH)(CCH)(H)2	C(InClC)(CCHH)(H)2	C(CCHH)(CHH)(H)	130.7230	0.000	1	130.7230	0.000	1	130.7230	0.000	1	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)2	C(NC[6]C)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(NC[6]C)(CCHH)(H)2	C(CCHH)(CCH)(H)	105.7020	0.000	1	105.7020	0.000	1	112.0563	4.569	15	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)2	C(NC[6a]C)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(NC[6a]C)(CCHH)(H)2	C(CCHH)(CCH)(H)	114.3320	0.000	1	114.3320	0.000	1	112.0563	4.569	15	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)2	C(NC[6a]H)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(NC[6a]H)(CCHH)(H)2	C(CCHH)(CCH)(H)	114.5250	0.000	1	114.5250	0.000	1	112.0563	4.569	15	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)2	C(NC[6a]H)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CHHN)(CCH)(H)2	C(NC[6a]H)(CCHH)(H)2	C(CCHH)(CHH)(H)	112.1905	1.049	12	112.1905	1.100	12	112.0563	4.569	15	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(NC[6]H)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CHHN)(CNO)(H)2	C(NC[6]H)(CCHH)(H)2	C(CCHH)(NCH)(O)	112.9985	2.272	4	112.9985	5.164	4	112.9985	5.164	4	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[4]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CN[4]HH)(CCH)(H)2	C(N[4]C[4]2)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CN[4]HH)(CCH)(H)2	C(N[4]C[4]2)(CCHH)(H)2	C(CCHH)(CCH)(H)	113.5865	0.466	2	113.5865	0.217	2	113.5865	0.217	2	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-3:Br-1:	C(CN[5]HH)(CBrC)(H)2	C(N[5]C[5,6]C[5])(CCHH)(H)2	C(CCHH)(CHH)(Br)	C(CN[5]HH)(CBrC)(H)2	C(N[5]C[5,6]C[5])(CCHH)(H)2	C(CCHH)(CHH)(Br)	111.0710	0.000	1	111.0710	0.000	1	111.0710	0.000	1	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(CBrC)(H)	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(CBrC)(H)	110.2310	0.000	1	110.2310	0.000	1	111.8454	5.974	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(CCI)(H)	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(CCI)(H)	108.0210	0.000	1	108.0210	0.000	1	111.8454	5.974	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(CClC)(H)	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(CClC)(H)	109.8840	0.000	1	109.8840	0.000	1	111.8454	5.974	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(CHH)(H)	113.9400	0.703	2	113.9400	0.494	2	111.8454	5.974	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]N[5])(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CN[5]HH)(CCH)(H)2	C(N[5]C[5]N[5])(CCHH)(H)2	C(CCHH)(CHH)(H)	113.4510	0.584	2	113.4510	0.341	2	111.8454	5.974	7	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[5]HH)(CNO)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CN[5]HH)(CNO)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(NCH)(O)	115.2120	0.000	1	115.2120	0.000	1	115.2120	0.000	1	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[5a]HH)(CNO)(H)2	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CCHH)(NHN)(O)	C(CN[5a]HH)(CNO)(H)2	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CCHH)(NHN)(O)	110.0010	0.000	1	110.0010	0.000	1	112.1771	1.869	9	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[5a]HH)(CNO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(NHH)(O)	C(CN[5a]HH)(CNO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(NHH)(O)	112.3120	0.000	1	112.3120	0.000	1	112.1771	1.869	9	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[5a]HH)(CNO)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(NHH)(O)	C(CN[5a]HH)(CNO)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(NHH)(O)	111.2540	0.000	1	111.2540	0.000	1	112.1771	1.869	9	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[5a]HH)(CNO)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(NHN)(O)	C(CN[5a]HH)(CNO)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CCHH)(NHN)(O)	112.0630	0.000	1	112.0630	0.000	1	112.1771	1.869	9	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[5a]HH)(CNO)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CN[5a]HH)(CNO)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)(NCH)(O)	110.8920	0.000	1	110.8920	0.000	1	112.1771	1.869	9	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[5a]HH)(CNO)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)(NHH)(O)	C(CN[5a]HH)(CNO)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)(NHH)(O)	113.2680	0.987	4	113.2680	0.975	4	112.1771	1.869	9	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CN[6]HH)(CCH)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CN[6]HH)(CCH)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(CCH)(H)	104.8930	0.000	1	104.8930	0.000	1	107.5695	14.327	2	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CN[6]HH)(CCH)(H)2	C(N[6]C[6]S[6])(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CN[6]HH)(CCH)(H)2	C(N[6]C[6]S[6])(CCHH)(H)2	C(CCHH)(CHH)(H)	110.2460	0.000	1	110.2460	0.000	1	107.5695	14.327	2	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[6]HH)(CNO)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CN[6]HH)(CNO)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(CCHH)(NCH)(O)	111.7187	1.680	10	111.7187	2.823	10	111.7187	2.823	10	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[6a]HH)(CNO)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CN[6a]HH)(CNO)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(NCH)(O)	111.3800	1.414	4	111.3800	2.000	4	111.9655	2.243	6	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[6a]HH)(CNO)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(NHH)(O)	C(CN[6a]HH)(CNO)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(NHH)(O)	113.1365	1.049	2	113.1365	1.100	2	111.9655	2.243	6	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	P-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHP)(CCH)(H)2	C(PC[6a]2)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CHHP)(CCH)(H)2	C(PC[6a]2)(CCHH)(H)2	C(CCHH)(CHH)(H)	112.0405	0.243	2	112.0405	0.059	2	112.0405	0.059	2	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	S-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CHHS)(CNO)(H)2	C(SCuNi)(CCHH)(H)2	C(CCHH)(NNiC)(O)	C(CHHS)(CNO)(H)2	C(SCuNi)(CCHH)(H)2	C(CCHH)(NNiC)(O)	115.5550	1.502	2	115.5550	2.256	2	115.5550	2.256	2	112.5942	7.652	106	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-3:C-2:	C(CCHH)(CCC)(H)2	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CCS)(CN)	C(CCHH)(CCC)(H)2	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CCS)(CN)	113.6350	4.537	2	113.6350	20.583	2	113.6350	20.583	2	113.3443	4.366	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCC)(OC)	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCC)(OC)	114.8300	0.000	1	114.8300	0.000	1	114.7515	0.012	2	113.3443	4.366	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCH)(OC)	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCH)(OC)	114.6730	0.000	1	114.6730	0.000	1	114.7515	0.012	2	113.3443	4.366	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-2:	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(NHH)(OPd)	C(CC[6a]HH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(NHH)(OPd)	111.7530	0.000	1	111.7530	0.000	1	111.7530	0.000	1	113.3443	4.366	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:C-3:N-2:	C(CHHN)(CCN)(H)2	C(NC[6a]N)(CCHH)(H)2	C(CCHH)(CHO)(NO)	C(CHHN)(CCN)(H)2	C(NC[6a]N)(CCHH)(H)2	C(CCHH)(CHO)(NO)	110.9070	0.000	1	110.9070	0.000	1	110.9070	0.000	1	113.3443	4.366	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-3:C-2:	C(CN[5]HH)(CCC)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(CHH)(CN)	C(CN[5]HH)(CCC)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CCHH)(CHH)(CN)	112.3025	0.046	2	112.3025	0.002	2	112.3025	0.002	2	113.3443	4.366	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:N-3:O-2:	C(CN[5]HH)(CNO)(H)2	C(N[5]C[5]N[5])(CCHH)(H)2	C(CCHH)(NHH)(OCu)	C(CN[5]HH)(CNO)(H)2	C(N[5]C[5]N[5])(CCHH)(H)2	C(CCHH)(NHH)(OCu)	114.7025	0.482	2	114.7025	0.232	2	114.7025	0.232	2	113.3443	4.366	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)2	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CC[6a]C)(CCHH)(H)2	C(CCHH)(CCH)2	113.7870	0.000	1	113.7870	0.000	1	113.7870	0.000	1	112.5665	2.979	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CC[6a]HH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCH)(CNO)	C(CC[6a]HH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CCH)(CNO)	111.3460	0.000	1	111.3460	0.000	1	111.3460	0.000	1	112.5665	2.979	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-4:	C(CC[6a]HH)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(NNiN)(CH3)	C(CC[6a]HH)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(NNiN)(CH3)	110.9190	0.000	1	110.9190	0.000	1	110.9190	0.000	1	111.6160	0.972	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:3:4:	C-4:C-3:H-1:H-1:	P-3:C-4:H-1:H-1:	B-4:C-3:C-4:	C(CHHP)(CBC)(H)2	C(PC[6a]2)(CCHH)(H)2	C(BC[6a]2C)(CC[6a]Si)(CCHH)	C(CHHP)(CBC)(H)2	C(PC[6a]2)(CCHH)(H)2	C(BC[6a]2C)(CC[6a]Si)(CCHH)	112.3130	0.000	1	112.3130	0.000	1	112.3130	0.000	1	111.6160	0.972	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(H)2	C(CBrCH)(CC3)(O)	C(CC[6a]HH)(CCO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(H)2	C(CBrCH)(CC3)(O)	112.9450	0.000	1	112.9450	0.000	1	112.9450	0.000	1	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CC[5]C)(CCHH)(H)2	C(CCHH)(CH3)(O)	115.3810	0.000	1	115.3810	0.000	1	113.3756	1.530	9	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CC3)(O)	C(CCHH)(CCO)(H)2	C(CC[6]O)(CCHH)(H)2	C(CCHH)(CC3)(O)	112.1840	0.605	2	112.1840	0.366	2	113.3756	1.530	9	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CC[6]O)(CCHH)(H)2	C(CCHH)2(O)	113.8020	0.000	1	113.8020	0.000	1	113.3756	1.530	9	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[6a]C)(CCHH)(H)2	C(CC[5]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CC[6a]C)(CCHH)(H)2	C(CC[5]HH)(CCHH)(O)	113.2010	0.000	1	113.2010	0.000	1	113.3756	1.530	9	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CC[6a]O)(CCHH)(H)2	C(CCHH)(CH3)(O)	114.4145	0.549	2	114.4145	0.302	2	113.3756	1.530	9	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CN[6]O)(CCHH)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CN[6]O)(CCHH)(H)2	C(CCHH)2(O)	112.3995	0.660	2	112.3995	0.435	2	113.3756	1.530	9	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5a]HH)(CCO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)2(O)	C(CC[5a]HH)(CCO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)2(O)	113.5280	0.000	1	113.5280	0.000	1	114.9791	4.243	7	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5a]HH)(CCO)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)2(O)	C(CC[5a]HH)(CCO)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CCHH)2(O)	117.2780	2.120	2	117.2780	4.494	2	114.9791	4.243	7	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5a]HH)(CCO)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[5a]HH)(CCO)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CCHH)(CH3)(O)	112.3250	0.000	1	112.3250	0.000	1	114.9791	4.243	7	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5a]HH)(CCO)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[5a]HH)(CCO)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CCHH)(CH3)(O)	114.4150	0.000	1	114.4150	0.000	1	114.9791	4.243	7	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5a]HH)(CCO)(H)2	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[5a]HH)(CCO)(H)2	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C(CCHH)(CH3)(O)	115.0150	0.962	2	115.0150	0.925	2	114.9791	4.243	7	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6]C[6])(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6]C[6])(CCHH)(H)2	C(CCHH)(CH3)(O)	113.5230	0.000	1	113.5230	0.000	1	113.2905	5.771	6	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(CCHH)(CCHO)(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(CCHH)(CCHO)(O)	112.4187	3.405	3	112.4187	11.596	3	113.2905	5.771	6	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2)(CCHH)(H)2	C(CCHH)(CH3)(O)	114.4820	0.699	2	114.4820	0.488	2	113.2905	5.771	6	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CCHH)(CH3)(O)	109.5200	0.000	1	109.5200	0.000	1	113.9917	3.078	23	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CH3)(O)	113.8742	1.766	11	113.8742	3.117	11	113.9917	3.078	23	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)2(O)	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)2(O)	114.7302	1.106	8	114.7302	1.223	8	113.9917	3.078	23	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(O)	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(O)	114.7340	0.000	1	114.7340	0.000	1	113.9917	3.078	23	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6]HH)(CCHH)(O)	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6]HH)(CCHH)(O)	114.6750	0.000	1	114.6750	0.000	1	113.9917	3.078	23	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]CC)(CCHH)(O)	C(CC[6a]HH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]CC)(CCHH)(O)	112.4220	0.000	1	112.4220	0.000	1	113.9917	3.078	23	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[6a]HH)(CC[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[6a]HH)(CC[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	114.0713	0.816	3	114.0713	0.666	3	114.0713	0.666	3	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[6a]HH)(CC[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(O)	115.2065	3.829	2	115.2065	14.661	2	115.2065	14.661	2	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CHHN)(CCH)(H)2	C(NP[5]C)(CCHH)(H)2	C(CCHH)2(H)	C(CHHN)(CCH)(H)2	C(NP[5]C)(CCHH)(H)2	C(CCHH)2(H)	113.1390	0.204	2	113.1390	0.041	2	113.1390	0.041	2	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CHHN)(CCO)(H)2	C(NC[6a]H)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CHHN)(CCO)(H)2	C(NC[6a]H)(CCHH)(H)2	C(CCHH)(CH3)(O)	111.8960	0.000	1	111.8960	0.000	1	111.8960	0.000	1	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CN[5]HH)(CCO)(H)2	C(N[5]C[5,6,6]C[5,6a])(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CN[5]HH)(CCO)(H)2	C(N[5]C[5,6,6]C[5,6a])(CCHH)(H)2	C(CCHH)(CH3)(O)	115.9640	0.000	1	115.9640	0.000	1	111.3413	34.724	3	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CN[5]HH)(CCO)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CN[5]HH)(CCO)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(H)2	C(CCHH)(CH3)(O)	113.3540	0.000	1	113.3540	0.000	1	111.3413	34.724	3	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CN[5]HH)(CCO)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CC[5a]CC)(CCHH)(O)	C(CN[5]HH)(CCO)(H)2	C(N[5]C[5]2)(CCHH)(H)2	C(CC[5a]CC)(CCHH)(O)	104.7060	0.000	1	104.7060	0.000	1	111.3413	34.724	3	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CN[5]HH)(CC[6]O)(H)2	C(N[5]C[5,6]C[5])(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C(CN[5]HH)(CC[6]O)(H)2	C(N[5]C[5,6]C[5])(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(O)	115.6605	1.493	4	115.6605	2.230	4	115.6605	2.230	4	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CN[5a]HH)(CCH)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)	C(CN[5a]HH)(CCH)(H)2	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)	109.9640	0.000	1	109.9640	0.000	1	109.9640	0.000	1	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CN[6]HH)(CC[5]O)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	C(CN[6]HH)(CC[5]O)(H)2	C(N[6]C[6]2)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	114.7660	0.000	1	114.7660	0.000	1	114.7660	0.000	1	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CN[6a]HH)(CC[5]O)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	C(CN[6a]HH)(CC[5]O)(H)2	C(N[6a]C[6a]2)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	112.8490	0.000	1	112.8490	0.000	1	112.8490	0.000	1	113.8246	4.732	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CC[6a]HH)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CF3)(NC)	C(CC[6a]HH)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CF3)(NC)	111.4740	0.000	2	111.4740	0.000	2	112.7150	6.866	8	112.7150	6.866	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CC[6a]HH)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CH3)(NN)	C(CC[6a]HH)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CH3)(NN)	112.4348	2.716	5	112.4348	7.378	5	112.7150	6.866	8	112.7150	6.866	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CC[6a]HH)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CH3)(NO)	C(CC[6a]HH)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CH3)(NO)	116.5980	0.000	1	116.5980	0.000	1	112.7150	6.866	8	112.7150	6.866	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CC[5]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[5]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	112.7790	0.000	1	112.7790	0.000	1	112.7790	0.000	1	112.6069	3.996	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	113.1725	2.749	2	113.1725	7.554	2	113.1725	7.554	2	112.6069	3.996	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CH3)(CCC)	C(CC[6a]HH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CH3)(CCC)	110.7115	0.508	2	110.7115	0.258	2	111.2197	0.904	3	112.6069	3.996	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CH3)(CHH)	C(CC[6a]HH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(CCHH)(CH3)(CHH)	112.2360	0.000	1	112.2360	0.000	1	111.2197	0.904	3	112.6069	3.996	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	P-4:C-4:C-3:	C(CC[6a]HH)(CCP)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(PC[6a]3)(CCHH)(CBH)	C(CC[6a]HH)(CCP)(H)2	C(C[6a]C[6a]2)(CCHH)(H)2	C(PC[6a]3)(CCHH)(CBH)	115.4650	0.000	1	115.4650	0.000	1	115.4650	0.000	1	112.6069	3.996	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:Br-1:Br-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HO)(CC[6a]O)(Br)2	C(C[6a]C[6a]2)(CBr2C)(OC)(H)	C(C[6a]C[6a]2)(CBr2C)(O)	C(CC[6a]HO)(CC[6a]O)(Br)2	C(C[6a]C[6a]2)(CBr2C)(OC)(H)	C(C[6a]C[6a]2)(CBr2C)(O)	110.7970	0.000	1	110.7970	0.000	1	110.7970	0.000	1	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NN)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]HN)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NN)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	113.0300	0.000	1	113.0300	0.000	1	113.0300	0.000	1	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]HO)(CC[5a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[6a]HO)(CC[5a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	112.4120	0.000	1	112.4120	0.000	1	112.4120	0.000	1	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	111.9913	0.314	3	111.9913	0.099	3	112.5019	0.371	7	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	112.8847	0.468	4	112.8847	0.219	4	112.5019	0.371	7	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:Cl-1:Cl-1:	C[6a]-3:C-4:O-2:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]HO)(CC[5a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C(CC[6a]HO)(CC[5a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	109.6115	0.224	2	109.6115	0.050	2	110.3152	0.762	5	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:Cl-1:Cl-1:	C[6a]-3:C-4:O-2:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]HO)(CC[5a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C(CC[6a]HO)(CC[5a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(C[5a]C[5a]N[5a])(CCl2C)(O)	110.7843	0.820	3	110.7843	0.673	3	110.3152	0.762	5	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:Cl-1:Cl-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HO)(CC[6a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(C[6a]C[6a]2)(CCl2C)(O)	C(CC[6a]HO)(CC[6a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(C[6a]C[6a]2)(CCl2C)(O)	110.4383	0.523	3	110.4383	0.274	3	110.4383	0.274	3	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:O-2:H-1:	N-3:C-4:O-1:	C(CC[6a]HO)(CNO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(OC)(H)	C(NC[6a]C)(CClCH)(O)	C(CC[6a]HO)(CNO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(OC)(H)	C(NC[6a]C)(CClCH)(O)	109.0220	0.000	1	109.0220	0.000	1	109.0220	0.000	1	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(CCFF)(NC)(H)	C(C[6a]C[6a]2)(CCFF)(O)	C(CC[6a]HN)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(CCFF)(NC)(H)	C(C[6a]C[6a]2)(CCFF)(O)	115.5160	0.000	1	115.5160	0.000	1	115.5160	0.000	1	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6]HO)(CC[6a]O)(H)2	C(C[6]C[6]2)(CCHH)(OSi)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]HO)(CC[6a]O)(H)2	C(C[6]C[6]2)(CCHH)(OSi)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.6990	0.000	1	113.6990	0.000	1	113.6990	0.000	1	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.2720	0.000	1	114.2720	0.000	1	113.3710	0.900	6	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.1908	0.939	5	113.1908	0.882	5	113.3710	0.900	6	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-2:H-1:	N[5a]-3:C-4:O-1:	C(CC[6a]CH)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]CH)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(N[5a]C[5a]2)(CCHH)(O)	112.4950	0.000	1	112.4950	0.000	1	112.4950	0.000	1	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.6440	0.000	1	112.6440	0.000	1	112.6440	0.000	1	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]HO)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[6a]HO)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(C[5a]C[5a]O[5a])(CCHH)(O)	111.9570	0.000	1	111.9570	0.000	1	111.9570	0.000	1	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.8196	1.238	7	113.8196	1.533	7	113.8196	1.533	7	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	N-3:C-4:O-1:	C(CC[6a]HO)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(NC[6a]C)(CCHH)(O)	C(CC[6a]HO)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(NC[6a]C)(CCHH)(O)	113.4430	0.000	1	113.4430	0.000	1	113.4430	0.000	1	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:S-2:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HS)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]HS)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(N[5]C[5]2)(CCHH)(O)	112.1910	0.000	1	112.1910	0.000	1	112.1910	0.000	1	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:H-1:O-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(H)(O)	C(C[6a]C[6a]2)(CCHO)(NC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]HN)(CC[6a]O)(H)(O)	C(C[6a]C[6a]2)(CCHO)(NC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	111.4930	0.000	1	111.4930	0.000	1	111.0863	0.133	3	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:1:	C-4:C-3:H-1:O-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(H)(O)	C(C[6a]C[6a]2)(CCHO)(NP)(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]HN)(CC[6a]O)(H)(O)	C(C[6a]C[6a]2)(CCHO)(NP)(H)	C(C[6a]C[6a]2)(CCHO)(O)	110.8830	0.134	2	110.8830	0.018	2	111.0863	0.133	3	112.3293	2.562	42	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]HO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(C[6a]C[6a]2)(CCHH)(NS)	C(CC[6a]HO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(C[6a]C[6a]2)(CCHH)(NS)	112.6250	0.000	1	112.6250	0.000	1	114.0565	4.098	2	114.0565	4.098	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]HO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(OO)(H)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]HO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(OO)(H)	C(C[6a]C[6a]2)(CCHH)(NN)	115.4880	0.000	1	115.4880	0.000	1	114.0565	4.098	2	114.0565	4.098	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5]-3:C-4:C-4:	C(CC[6a]HO)(CC[5]C)(H)2	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(C[5]C[5]O[5])(CCHH)(CC3)	C(CC[6a]HO)(CC[5]C)(H)2	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(C[5]C[5]O[5])(CCHH)(CC3)	113.2990	0.000	1	113.2990	0.000	1	113.2990	0.000	1	113.2990	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:O-2:H-1:	C-4:O-1:O-1:	C(CC[5]HO)(COO)(H)2	C(C[5]N[5]2)(CCHH)(OH)(H)	C(CCHH)(O)2	C(CC[5]HO)(COO)(H)2	C(C[5]N[5]2)(CCHH)(OH)(H)	C(CCHH)(O)2	113.9090	0.000	1	113.9090	0.000	1	113.9090	0.000	1	113.0285	1.551	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-1:O-1:	C(CC[6a]HO)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(O)2	C(CC[6a]HO)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(O)2	112.1480	0.000	1	112.1480	0.000	1	112.1480	0.000	1	113.0285	1.551	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:2:1:	C-4:C-3:Cl-1:F-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(COO)(Cl)(F)	C(C[6a]C[6a]2)(CClCF)(OC)(H)	C(CClCF)(OC[6])(O)	C(CC[6a]HO)(COO)(Cl)(F)	C(C[6a]C[6a]2)(CClCF)(OC)(H)	C(CClCF)(OC[6])(O)	113.9580	0.000	1	113.9580	0.000	1	113.9580	0.000	1	112.4915	4.475	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CC[6a]O)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	C(CC[6a]O)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	114.7710	0.000	2	114.7710	0.000	2	114.7710	0.000	2	112.4915	4.475	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(COO)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(OH)(H)	C(CCHH)(OC)(O)	C(CC[6a]HO)(COO)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(OH)(H)	C(CCHH)(OC)(O)	115.0610	0.000	1	115.0610	0.000	1	113.7743	1.243	3	112.4915	4.475	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(OH)(O)	C(CC[6a]HO)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(OH)(O)	113.1310	0.051	2	113.1310	0.003	2	113.7743	1.243	3	112.4915	4.475	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:2:1:	C-4:C-3:H-1:I-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(COO)(H)(I)	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(CCHI)(OC)(O)	C(CC[6a]HO)(COO)(H)(I)	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(CCHI)(OC)(O)	111.6166	1.770	7	111.6166	3.132	7	111.2572	3.717	8	112.4915	4.475	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:2:1:	C-4:C-3:H-1:I-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(COO)(H)(I)	C(C[6a]C[6a]2)(CCHI)(OH)(H)	C(CCHI)(OC)(O)	C(CC[6a]HO)(COO)(H)(I)	C(C[6a]C[6a]2)(CCHI)(OH)(H)	C(CCHI)(OC)(O)	108.7420	0.000	1	108.7420	0.000	1	111.2572	3.717	8	112.4915	4.475	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CC[6]H)(CCHH)(OH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CC[6]H)(CCHH)(OH)(H)	C(CCHH)(CCH)(H)	112.1170	0.000	1	112.1170	0.000	1	112.1170	0.000	1	112.4858	7.950	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[5a]HO)(CCH)(H)2	C(C[5a]C[5a]2)(CCHH)(OC)(H)	C(CCHH)(CCH)(H)	C(CC[5a]HO)(CCH)(H)2	C(C[5a]C[5a]2)(CCHH)(OC)(H)	C(CCHH)(CCH)(H)	114.5010	0.000	1	114.5010	0.000	1	114.5010	0.000	1	112.4858	7.950	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CC[5a]HO)(CNO)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(OH)(H)	C(CCHH)(NCH)(O)	C(CC[5a]HO)(CNO)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(OH)(H)	C(CCHH)(NCH)(O)	112.8610	0.000	1	112.8610	0.000	1	112.8610	0.000	1	112.4858	7.950	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-2:H-1:	C-4:N-3:S-1:	C(CC[6a]CH)(CNS)(H)2	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CCHH)(NCC)(S)	C(CC[6a]CH)(CNS)(H)2	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CCHH)(NCC)(S)	113.2180	0.464	2	113.2180	0.215	2	113.2180	0.215	2	112.4858	7.950	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(H)2	C(C[6a]C[5,6a]C[6a])(CCHH)(OH)(H)	C(CCHH)(CCC)(H)	C(CC[6a]HO)(CCH)(H)2	C(C[6a]C[5,6a]C[6a])(CCHH)(OH)(H)	C(CCHH)(CCC)(H)	112.9830	0.000	1	112.9830	0.000	1	112.4198	11.540	16	112.4858	7.950	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCHH)(CCC)(H)	C(CC[6a]HO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCHH)(CCC)(H)	114.4350	0.000	1	114.4350	0.000	1	112.4198	11.540	16	112.4858	7.950	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCHH)(CCH)(H)	C(CC[6a]HO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCHH)(CCH)(H)	111.6611	5.054	7	111.6611	25.544	7	112.4198	11.540	16	112.4858	7.950	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCHH)(CHH)(H)	C(CC[6a]HO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCHH)(CHH)(H)	112.6150	1.192	2	112.6150	1.421	2	112.4198	11.540	16	112.4858	7.950	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(CCC)(H)	C(CC[6a]HO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(CCC)(H)	110.4560	0.000	1	110.4560	0.000	1	112.4198	11.540	16	112.4858	7.950	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(CHH)(H)	C(CC[6a]HO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(CHH)(H)	113.4960	0.693	4	113.4960	0.480	4	112.4198	11.540	16	112.4858	7.950	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CC[6a]HO)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCHH)(NCH)(O)	C(CC[6a]HO)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCHH)(NCH)(O)	115.3070	0.000	1	115.3070	0.000	1	113.1907	3.527	3	112.4858	7.950	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CC[6a]HO)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(NCH)(O)	C(CC[6a]HO)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(NCH)(O)	112.1325	0.579	2	112.1325	0.335	2	113.1907	3.527	3	112.4858	7.950	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CN[5a]HO)(CNO)(H)2	C(N[5a]C[5a,6a]2)(CCHH)(OC)(H)	C(CCHH)(NCH)(O)	C(CN[5a]HO)(CNO)(H)2	C(N[5a]C[5a,6a]2)(CCHH)(OC)(H)	C(CCHH)(NCH)(O)	110.2145	1.043	2	110.2145	1.088	2	110.2145	1.088	2	112.4858	7.950	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:O-2:	C(CC[6a]HO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCHH)(CCH)(OC)	C(CC[6a]HO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCHH)(CCH)(OC)	112.4860	0.000	1	112.4860	0.000	1	112.4860	0.000	1	112.4860	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-3:C-4:N-2:H-1:	C-4:C-3:C-3:	C(CCHN)(CCC)(H)2	C(CC[6a]O)(CCHH)(NS)(H)	C(CCHH)(CHH)(COO)	C(CCHN)(CCC)(H)2	C(CC[6a]O)(CCHH)(NS)(H)	C(CCHH)(CHH)(COO)	113.0920	0.000	1	113.0920	0.000	1	113.0920	0.000	1	112.9092	0.287	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-3:C-4:O-2:H-1:	C-4:C-3:C-3:	C(CCHO)(CCC)(H)2	C(CC[6a]O)(CCHH)(OH)(H)	C(CCHH)(CHH)(CHN)	C(CCHO)(CCC)(H)2	C(CC[6a]O)(CCHH)(OH)(H)	C(CCHH)(CHH)(CHN)	112.6115	0.894	2	112.6115	0.800	2	112.6115	0.800	2	112.9092	0.287	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-3:	C(CC[6a]HO)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(CCH)(CHH)	C(CC[6a]HO)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(CCH)(CHH)	113.2790	0.000	1	113.2790	0.000	1	113.2790	0.000	1	112.9092	0.287	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:3:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:S-2:H-1:	C-4:C-3:C-3:	C(CC[6a]HS)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CCHH)(CNN)(COO)	C(CC[6a]HS)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CCHH)(CNN)(COO)	112.9520	0.000	1	112.9520	0.000	1	112.9520	0.000	1	112.9092	0.287	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:4:1:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCO)(F)2	C(C[6a]C[6a]2)(CCFF)(OH)(H)	C(CCFF)(CCHO)(O)	C(CC[6a]HO)(CCO)(F)2	C(C[6a]C[6a]2)(CCFF)(OH)(H)	C(CCFF)(CCHO)(O)	113.1560	0.000	1	113.1560	0.000	1	113.1560	0.000	1	113.7544	3.036	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-2:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CCHH)(CF3)(O)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CCHH)(CF3)(O)	111.9630	0.000	1	111.9630	0.000	1	111.9630	0.000	1	113.7544	3.036	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(CCHO)(O)	C(CC[6a]HO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(CCHO)(O)	111.7630	0.951	3	111.7630	0.905	3	113.7372	2.922	10	113.7544	3.036	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(CHHO)(O)	C(CC[6a]HO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(CHHO)(O)	114.1300	1.134	2	114.1300	1.286	2	113.7372	2.922	10	113.7544	3.036	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)2(O)	C(CC[6a]HO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)2(O)	114.3723	1.539	3	114.3723	2.370	3	113.7372	2.922	10	113.7544	3.036	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6]HH)(CCHH)(O)	C(CC[6a]HO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6]HH)(CCHH)(O)	115.3530	0.161	2	115.3530	0.026	2	113.7372	2.922	10	113.7544	3.036	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5]-4:C-4:O-1:	C(CC[6a]HO)(CC[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[6a]HO)(CC[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(C[5]C[5]2Fe)(CCHH)(O)	116.3160	0.000	1	116.3160	0.000	1	116.3160	0.000	1	113.7544	3.036	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CC[6a]HO)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(CH3)(CHH)	C(CC[6a]HO)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CCHH)(CH3)(CHH)	113.5290	0.000	1	113.5290	0.000	1	113.5290	0.000	1	113.5290	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:2:2:	3:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-2:C-2:	C-3:C-4:H-1:	C(CC3)(CCH)(H)2	C(CC[6a]C)(CCHH)(CN)2	C(CC[6a]C)(CCHH)(H)	C(CC3)(CCH)(H)2	C(CC[6a]C)(CCHH)(CN)2	C(CC[6a]C)(CCHH)(H)	114.6090	0.000	1	114.6090	0.000	1	114.6090	0.000	1	114.6090	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:Cl-1:Cl-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(NHS)(H)	C(C[6a]C[6a]2)(CCl2C)(O)	C(CC[6a]HN)(CC[6a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(NHS)(H)	C(C[6a]C[6a]2)(CCl2C)(O)	113.3890	0.000	1	113.3890	0.000	1	113.3890	0.000	1	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(NHS)(H)	C(C[6a]C[6a]2)(CClCH)(O)	C(CC[6a]HN)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(NHS)(H)	C(C[6a]C[6a]2)(CClCH)(O)	112.0700	0.000	1	112.0700	0.000	1	112.0700	0.000	1	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(N[5]C[5,6a]C[5])(CClCH)(O)	C(CC[6a]HN)(CN[5]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(N[5]C[5,6a]C[5])(CClCH)(O)	112.8220	2.178	4	112.8220	4.743	4	112.8220	4.743	4	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(CCFF)(NHN)(H)	C(C[6a]C[6a]2)(CCFF)(O)	C(CC[6a]HN)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(CCFF)(NHN)(H)	C(C[6a]C[6a]2)(CCFF)(O)	115.8820	0.000	1	115.8820	0.000	1	115.8820	0.000	1	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]HN)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]HN)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	C(C[5a]N[5a]2)(CCHH)(O)	112.3165	0.999	2	112.3165	0.998	2	112.3165	0.998	2	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.0300	0.742	4	114.0300	0.551	4	113.2366	3.561	5	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	110.0630	0.000	1	110.0630	0.000	1	113.2366	3.561	5	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	N-3:C-4:O-1:	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(NC[6a]H)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(NC[6a]H)(CCHH)(O)	111.8410	0.000	1	111.8410	0.000	1	111.8410	0.000	1	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[4]-3:C-4:H-1:	C(CC[6a]HN)(CC[4]H)(H)2	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	C(C[4]C[4]2)(CCHH)(H)	C(CC[6a]HN)(CC[4]H)(H)2	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	C(C[4]C[4]2)(CCHH)(H)	114.6640	0.000	1	114.6640	0.000	1	114.6640	0.000	1	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(NHN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(NHN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.6820	0.000	1	114.6820	0.000	1	115.5422	0.581	4	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HN)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(C[6a]C[6a]2)(CCHH)(O)	115.8290	0.614	3	115.8290	0.378	3	115.5422	0.581	4	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]HN)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(N[5]C[5]2)(CCHH)(O)	113.2825	1.009	2	113.2825	1.018	2	113.2825	1.018	2	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CN[5]CH)(CC[6a]O)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5]CH)(CC[6a]O)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	109.3440	0.000	1	109.3440	0.000	1	113.4290	33.374	2	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CN[5]CH)(CC[6a]O)(H)2	C(N[5]C[5]2)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5]CH)(CC[6a]O)(H)2	C(N[5]C[5]2)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	117.5140	0.000	1	117.5140	0.000	1	113.4290	33.374	2	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:C-3:H-1:	C-3:C-4:H-1:	C(CN[6]CH)(CCH)(H)2	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CC[6a]H)(CCHH)(H)	C(CN[6]CH)(CCH)(H)2	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CC[6a]H)(CCHH)(H)	109.5220	0.000	1	109.5220	0.000	1	109.5220	0.000	1	113.4026	4.783	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:H-1:	C-3:C-4:O-2:	C(CCCH)(CCO)(H)2	C(CC[6a]O)(CCHH)(CCC)(H)	C(CC[6a]C)(CCHH)(OH)	C(CCCH)(CCO)(H)2	C(CC[6a]O)(CCHH)(CCC)(H)	C(CC[6a]C)(CCHH)(OH)	110.5820	0.000	1	110.5820	0.000	1	110.5820	0.000	1	110.5820	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-3:C-4:N-3:H-1:	C-3:C-4:C-3:	C(CCHN)(CCC)(H)2	C(CC[6a]O)(CCHH)(NHS)(H)	C(CC[6a]H)(CCHH)(COO)	C(CCHN)(CCC)(H)2	C(CC[6a]O)(CCHH)(NHS)(H)	C(CC[6a]H)(CCHH)(COO)	112.2320	0.000	1	112.2320	0.000	1	112.2320	0.000	1	113.0325	0.946	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]CH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]CH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	112.5020	0.000	1	112.5020	0.000	1	112.5020	0.000	1	113.0325	0.946	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5]-3:C-4:N-3:	C(CC[6a]HN)(CC[5]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[5]C[5]2)(CCHH)(NCH)	C(CC[6a]HN)(CC[5]N)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[5]C[5]2)(CCHH)(NCH)	114.4160	0.000	1	114.4160	0.000	1	114.4160	0.000	1	113.0325	0.946	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	3:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]HN)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]HN)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(C[6a]C[6a]2)(CCHH)(CHH)	112.9800	0.000	1	112.9800	0.000	1	112.9800	0.000	1	113.0325	0.946	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:O-1:	C(CC[6a]CH)(CHO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CCHH)(H)(O)	C(CC[6a]CH)(CHO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CCHH)(H)(O)	114.0350	0.000	1	114.0350	0.000	1	114.0350	0.000	1	113.1970	2.852	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-1:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CCHH)(O)2	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CCHH)(O)2	112.7780	2.157	2	112.7780	4.651	2	112.7780	4.651	2	113.1970	2.852	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:F-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	C(CCFH)(OC)(O)	C(CC[6a]HN)(COO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	C(CCFH)(OC)(O)	111.8260	2.629	2	111.8260	6.912	2	111.8260	6.912	2	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[5a]HN)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	C(CCHH)(OC)(O)	C(CC[5a]HN)(COO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	C(CCHH)(OC)(O)	114.2430	0.000	1	114.2430	0.000	1	114.2430	0.000	1	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6]HN)(COO)(H)2	C(C[6]C[6]N[6])(CCHH)(NCH)(H)	C(CCHH)(OC)(O)	C(CC[6]HN)(COO)(H)2	C(C[6]C[6]N[6])(CCHH)(NCH)(H)	C(CCHH)(OC)(O)	109.3680	0.000	1	109.3680	0.000	1	109.3680	0.000	1	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCHH)(OH)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCHH)(OH)(O)	111.6325	0.711	2	111.6325	0.505	2	112.1741	1.780	19	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCHH)(OC)(O)	110.0225	0.449	2	110.0225	0.202	2	112.1741	1.780	19	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CCHH)(OH)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CCHH)(OH)(O)	112.8440	0.000	1	112.8440	0.000	1	112.1741	1.780	19	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	111.5323	1.922	3	111.5323	3.694	3	112.1741	1.780	19	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CCHH)(OH)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CCHH)(OH)(O)	112.7778	0.917	11	112.7778	0.841	11	112.1741	1.780	19	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCHH)(OC)(O)	111.1503	0.760	3	111.1503	0.577	3	112.4341	2.355	9	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(OC)(O)	111.2110	0.000	1	111.2110	0.000	1	112.4341	2.355	9	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(OH)(O)	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(OH)(O)	113.2735	2.256	2	113.2735	5.091	2	112.4341	2.355	9	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	C(CCHH)(OC)(O)	113.2250	0.448	2	113.2250	0.201	2	112.4341	2.355	9	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCuC)(H)	C(CCHH)(OCu)(O)	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCuC)(H)	C(CCHH)(OCu)(O)	114.2480	0.000	1	114.2480	0.000	1	112.4341	2.355	9	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CN[5]CH)(COO)(H)2	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CCHH)(OC)(O)	C(CN[5]CH)(COO)(H)2	C(N[5]C[5]2)(CCHH)(CNO)(H)	C(CCHH)(OC)(O)	112.6280	0.000	1	112.6280	0.000	1	113.8153	5.394	6	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CN[5]CH)(COO)(H)2	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CCHH)(OH)(O)	C(CN[5]CH)(COO)(H)2	C(N[5]C[5]2)(CCHH)(COO)(H)	C(CCHH)(OH)(O)	114.0528	2.514	5	114.0528	6.319	5	113.8153	5.394	6	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CN[5a]CH)(COO)(H)2	C(N[5a]C[5a]2)(CCHH)(CNO)(H)	C(CCHH)(OC)(O)	C(CN[5a]CH)(COO)(H)2	C(N[5a]C[5a]2)(CCHH)(CNO)(H)	C(CCHH)(OC)(O)	112.9130	0.000	1	112.9130	0.000	1	112.9130	0.000	1	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CN[6]CH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	C(CN[6]CH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	110.2350	0.000	1	110.2350	0.000	1	113.3872	5.111	6	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CN[6]CH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CCHH)(OH)(O)	C(CN[6]CH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CCHH)(OH)(O)	114.0176	1.846	5	114.0176	3.408	5	113.3872	5.111	6	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:2:1:	C-4:C-3:H-1:I-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)(I)	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	C(CCHI)(OC)(O)	C(CC[6a]CH)(COO)(H)(I)	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	C(CCHI)(OC)(O)	111.2850	0.000	1	111.2850	0.000	1	111.2850	0.000	1	112.5628	3.171	46	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CCH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(CClCH)(CCH)(H)	C(CC[6a]HN)(CCH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(CClCH)(CCH)(H)	110.9730	0.000	1	110.9730	0.000	1	110.9730	0.000	1	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:F-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CCH)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NCH)(H)	C(CCFH)(CCH)(H)	C(CC[6a]HN)(CCH)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NCH)(H)	C(CCFH)(CCH)(H)	114.1450	0.000	1	114.1450	0.000	1	114.1450	0.000	1	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	B[5]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C(CB[5]CH)(CNO)(H)2	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CCHH)(NCC)(O)	C(CB[5]CH)(CNO)(H)2	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CCHH)(NCC)(O)	110.8360	2.100	2	110.8360	4.410	2	110.8360	4.410	2	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CCHH)(CCH)(H)	C(CC[6a]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CCHH)(CCH)(H)	114.0445	3.642	2	114.0445	13.266	2	114.0445	13.266	2	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:O-1:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCHH)(CCH)(O)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCHH)(CCH)(O)	112.6860	0.000	1	112.6860	0.000	1	112.6860	0.000	1	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:F-1:	C(CC[6a]HN)(CCF)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CCHH)(CHH)(F)	C(CC[6a]HN)(CCF)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CCHH)(CHH)(F)	113.4230	0.000	1	113.4230	0.000	1	113.4230	0.000	1	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(CCC)(H)	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(CCC)(H)	117.6130	0.000	1	117.6130	0.000	1	114.1248	5.580	4	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(CCH)(H)	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(CCH)(H)	112.9920	0.000	1	112.9920	0.000	1	114.1248	5.580	4	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CCHH)(CHH)(H)	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CCHH)(CHH)(H)	112.9470	0.717	2	112.9470	0.514	2	114.1248	5.580	4	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:O-1:	C(CC[6a]HN)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CCHH)(CCN)(O)	C(CC[6a]HN)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CCHH)(CCN)(O)	109.4330	0.000	1	109.4330	0.000	1	109.4330	0.000	1	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCHH)(NCC)(O)	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCHH)(NCC)(O)	112.6450	0.000	1	112.6450	0.000	1	113.3924	5.165	12	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCHH)(NCH)(O)	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCHH)(NCH)(O)	110.8040	0.000	1	110.8040	0.000	1	113.3924	5.165	12	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(NCC)(O)	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(NCC)(O)	112.4350	0.000	1	112.4350	0.000	1	113.3924	5.165	12	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(NCH)(O)	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(NCH)(O)	113.8284	2.367	7	113.8284	5.605	7	113.3924	5.165	12	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCuC)(H)	C(CCHH)(NCuC)(O)	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCuC)(H)	C(CCHH)(NCuC)(O)	116.5540	0.000	1	116.5540	0.000	1	113.3924	5.165	12	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CCHH)(NCC)(O)	C(CC[6a]HN)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CCHH)(NCC)(O)	111.4720	0.000	1	111.4720	0.000	1	113.3924	5.165	12	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	Ga-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CGaCH)(CCH)(H)2	C(GaC[6a]Ga)(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CGaCH)(CCH)(H)2	C(GaC[6a]Ga)(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	121.6190	0.000	1	121.6190	0.000	1	121.6190	0.000	1	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C(CN[6]CH)(CNO)(H)2	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CCHH)(NHH)(O)	C(CN[6]CH)(CNO)(H)2	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CCHH)(NHH)(O)	112.2702	1.611	12	112.2702	2.594	12	112.2702	2.594	12	113.0655	6.410	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:2:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:C-3:H-1:	C-4:N-3:O-2:	C(CN[6]CH)(CNO)(H)2	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CCHH)(NHH)(OCu)	C(CN[6]CH)(CNO)(H)2	C(N[6]C[6]2)(CCHH)(COO)(H)	C(CCHH)(NHH)(OCu)	116.2120	2.490	4	116.2120	6.198	4	116.2120	6.198	4	116.2120	6.198	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:3:3:	C-4:C-3:H-1:H-1:	N[5]-3:C-4:N-3:H-1:	C-4:C-3:C-3:	C(CN[5]HN)(CCC)(H)2	C(N[5]C[5]2)(CCHH)(NCH)(H)	C(CCHH)(CCN)(COO)	C(CN[5]HN)(CCC)(H)2	C(N[5]C[5]2)(CCHH)(NCH)(H)	C(CCHH)(CCN)(COO)	111.4200	0.000	1	111.4200	0.000	1	111.4200	0.000	1	111.4200	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:1:	C-4:C-3:F-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CCO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	C(CCFH)(CC3)(O)	C(CC[6a]HN)(CCO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	C(CCFH)(CC3)(O)	111.4933	0.532	3	111.4933	0.283	3	111.4933	0.283	3	113.3676	5.556	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-3:H-1:	C-4:C-4:O-1:	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(OMn2)(H)	C(CCHH)(CH3)(O)	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(OMn2)(H)	C(CCHH)(CH3)(O)	111.0180	2.407	2	111.0180	5.794	2	112.5961	5.501	7	113.3676	5.556	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-3:H-1:	C-4:C-4:O-1:	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(ORe2)(H)	C(CCHH)(CH3)(O)	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(ORe2)(H)	C(CCHH)(CH3)(O)	111.5420	2.427	2	111.5420	5.889	2	112.5961	5.501	7	113.3676	5.556	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-3:H-1:	C-4:C-4:O-1:	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(OReH)(H)	C(CCHH)(CH3)(O)	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(OReH)(H)	C(CCHH)(CH3)(O)	114.3510	1.563	3	114.3510	2.442	3	112.5961	5.501	7	113.3676	5.556	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CCHH)(CH3)(O)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CCHH)(CH3)(O)	113.8150	0.000	1	113.8150	0.000	1	113.5920	0.099	2	113.3676	5.556	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]HH)(CCHH)(O)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]HH)(CCHH)(O)	113.3690	0.000	1	113.3690	0.000	1	113.5920	0.099	2	113.3676	5.556	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCHH)2(O)	C(CC[6a]HN)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCHH)2(O)	117.6740	0.000	1	117.6740	0.000	1	115.8405	6.723	2	113.3676	5.556	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CCHH)(CH3)(O)	C(CC[6a]HN)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CCHH)(CH3)(O)	114.0070	0.000	1	114.0070	0.000	1	115.8405	6.723	2	113.3676	5.556	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CN[5a]CH)(CCO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CCHH)(CH3)(O)	C(CN[5a]CH)(CCO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CCHH)(CH3)(O)	116.1820	0.252	2	116.1820	0.063	2	116.1820	0.063	2	113.3676	5.556	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:2:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-3:H-1:	C-4:C-4:O-2:	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(OMnB)(H)	C(CCHH)(CH3)(OMn)	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(OMnB)(H)	C(CCHH)(CH3)(OMn)	115.5580	0.000	1	115.5580	0.000	1	115.9742	0.968	4	115.7086	1.079	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:2:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-3:H-1:	C-4:C-4:O-2:	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(OMnH)(H)	C(CCHH)(CH3)(OMn)	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(OMnH)(H)	C(CCHH)(CH3)(OMn)	114.9130	0.000	1	114.9130	0.000	1	115.9742	0.968	4	115.7086	1.079	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:2:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-3:H-1:	C-4:C-4:O-2:	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(OReC)(H)	C(CCHH)(CH3)(ORe)	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(OReC)(H)	C(CCHH)(CH3)(ORe)	117.2200	0.000	1	117.2200	0.000	1	115.9742	0.968	4	115.7086	1.079	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:2:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:O-3:H-1:	C-4:C-4:O-2:	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(OReH)(H)	C(CCHH)(CH3)(ORe)	C(CC[6]HO)(CCO)(H)2	C(C[6]C[6]N[6])(CCHH)(OReH)(H)	C(CCHH)(CH3)(ORe)	116.2060	0.000	1	116.2060	0.000	1	115.9742	0.968	4	115.7086	1.079	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-2:	C(CC[6a]CH)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CCHH)(CH3)(NN)	C(CC[6a]CH)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CCHH)(CH3)(NN)	114.6460	0.000	1	114.6460	0.000	1	114.6460	0.000	1	115.7086	1.079	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CC[5a]CH)(CCC)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C(CCHH)(CH3)(CCH)	C(CC[5a]CH)(CCC)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C(CCHH)(CH3)(CCH)	116.7425	0.015	2	116.7425	0.000	2	116.7425	0.000	2	113.7086	7.915	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CC[6a]CH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCHH)(CH3)(CCH)	C(CC[6a]CH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCHH)(CH3)(CCH)	110.7660	0.000	1	110.7660	0.000	1	110.7660	0.000	1	113.7086	7.915	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:	C(CC[6a]HN)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(NCO)(H)	C(CCHH)(CH3)(CCH)	C(CC[6a]HN)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(NCO)(H)	C(CCHH)(CH3)(CCH)	113.4530	4.069	2	113.4530	16.554	2	113.4530	16.554	2	113.7086	7.915	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	S-4:C-4:C-3:	C(CC[6a]HN)(CCS)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(SC[6a]OO)(CCHH)(CHH)	C(CC[6a]HN)(CCS)(H)2	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(SC[6a]OO)(CCHH)(CHH)	112.0000	0.000	1	112.0000	0.000	1	112.4015	0.322	2	113.7086	7.915	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	S-4:C-4:C-3:	C(CC[6a]HN)(CCS)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(NCH)(H)	C(SC[6a]OO)(CCHH)(CHH)	C(CC[6a]HN)(CCS)(H)2	C(C[6a]C[6a]N[6a])(CCHH)(NCH)(H)	C(SC[6a]OO)(CCHH)(CHH)	112.8030	0.000	1	112.8030	0.000	1	112.4015	0.322	2	113.7086	7.915	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:2:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:O-2:	C-3:C-4:H-1:	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(OC)	C(CN[5]H)(CCHH)(H)	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(OC)	C(CN[5]H)(CCHH)(H)	111.9680	0.000	1	111.9680	0.000	1	111.9680	0.000	1	111.9680	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:2:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CC[6a]CO)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CCHH)(OC)(O)	C(CC[6a]CO)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CCHH)(OC)(O)	113.0590	0.000	1	113.0590	0.000	1	113.0590	0.000	1	113.0590	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:2:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CCHH)(CCH)(H)	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CCHH)(CCH)(H)	113.8190	0.223	2	113.8190	0.050	2	113.8190	0.050	2	113.6365	0.126	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:2:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:O-2:	C-4:N-3:O-1:	C(CC[6a]CO)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	C(CCHH)(NCC)(O)	C(CC[6a]CO)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	C(CCHH)(NCC)(O)	113.7650	0.000	1	113.7650	0.000	1	113.7650	0.000	1	113.6365	0.126	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:2:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:S-2:	C-4:N-3:O-1:	C(CC[6a]CS)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	C(CCHH)(NCH)(O)	C(CC[6a]CS)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	C(CCHH)(NCH)(O)	113.1430	0.000	1	113.1430	0.000	1	113.1430	0.000	1	113.6365	0.126	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:2:	4:3:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:C-3:	C(CC[6a]CO)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CCHH)(CHH)(CNO)	C(CC[6a]CO)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CCHH)(CHH)(CNO)	113.8690	0.000	1	113.8690	0.000	1	113.8690	0.000	1	113.8690	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:3:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C-4:O-1:	C(CC[6a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C(C[6a]C[6a]2)(CCHH)(O)	113.2360	0.000	1	113.2360	0.000	1	111.9973	1.865	3	111.9973	1.865	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:3:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C-4:O-1:	C(CC[6a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C(C[6a]C[6a]2)(CCHH)(O)	111.3780	1.195	2	111.3780	1.428	2	111.9973	1.865	3	111.9973	1.865	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:3:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:H-1:	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C(CCHH)(CHH)(H)	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C(CCHH)(CHH)(H)	118.0490	0.000	1	118.0490	0.000	1	118.0490	0.000	1	116.0580	7.928	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:3:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:N-3:	C-4:C-3:H-1:	C(CC[6a]CN)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	C(CCHH)(CCH)(H)	C(CC[6a]CN)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	C(CCHH)(CCH)(H)	114.0670	0.000	1	114.0670	0.000	1	114.0670	0.000	1	116.0580	7.928	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:4:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]CO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(ONi2)(CH3)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(ONi2)(CH3)	C(C[6a]C[6a]2)(CCHH)(O)	123.0200	0.000	1	123.0200	0.000	1	123.0200	0.000	1	123.0200	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:3:4:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:C-4:	C-4:C-3:H-1:	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C(CCHH)(CHH)(H)	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C(CCHH)(CHH)(H)	112.7430	0.000	1	112.7430	0.000	1	112.7430	0.000	1	112.7430	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	S-2:C-4:O-1:	C(CC[6a]CH)(COS)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(SC[6a])(CCHH)(O)	C(CC[6a]CH)(COS)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(SC[6a])(CCHH)(O)	112.8570	0.000	1	112.8570	0.000	1	112.8570	0.000	1	111.9080	1.801	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	N-3:C-4:C-4:H-1:	O-2:C-4:O-1:	C(CCHN)(COO)(H)2	C(NC[6a]C)(CCHH)(CH3)(H)	C(OC[6a])(CCHH)(O)	C(CCHN)(COO)(H)2	C(NC[6a]C)(CCHH)(CH3)(H)	C(OC[6a])(CCHH)(O)	110.9590	0.000	1	110.9590	0.000	1	110.9590	0.000	1	111.9080	1.801	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	2:4:4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-4:H-1:	N-2:C-4:C-4:	C(CCHN)(CCN)(H)2	C(NC[5a]C[6a])(CCHH)(CH3)(H)	C(NC[5a])(CCHH)(CHHS)	C(CCHN)(CCN)(H)2	C(NC[5a]C[6a])(CCHH)(CH3)(H)	C(NC[5a])(CCHH)(CHHS)	117.5390	0.000	1	117.5390	0.000	1	117.5390	0.000	1	117.5390	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:3:4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:H-1:	C-3:C-3:C-4:	C(CCCH)(CCC)(H)2	C(CC[6]O)(CCHH)(CH3)(H)	C(CC[5a]H)(CC[6]O)(CCHH)	C(CCCH)(CCC)(H)2	C(CC[6]O)(CCHH)(CH3)(H)	C(CC[5a]H)(CC[6]O)(CCHH)	115.1420	0.000	1	115.1420	0.000	1	115.1420	0.000	1	115.1420	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]CH)(CC[5a]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(CHHN)(H)	C(C[5a]N[5a]2)(CClCH)(O)	C(CC[6a]CH)(CC[5a]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(CHHN)(H)	C(C[5a]N[5a]2)(CClCH)(O)	109.1520	0.000	1	109.1520	0.000	1	109.1520	0.000	1	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(CCFF)(CCHH)(H)	C(C[6a]C[6a]2)(CCFF)(O)	C(CC[6a]CH)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(CCFF)(CCHH)(H)	C(C[6a]C[6a]2)(CCFF)(O)	113.6880	0.000	1	113.6880	0.000	1	113.6880	0.000	1	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	B[5]-3:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CB[5]CH)(CNO)(H)2	C(B[5]O[5]2)(CC[5a]CH)(CCHH)(H)	C(NC[6a]H)(CCHH)(O)	C(CB[5]CH)(CNO)(H)2	C(B[5]O[5]2)(CC[5a]CH)(CCHH)(H)	C(NC[6a]H)(CCHH)(O)	112.0063	0.112	3	112.0063	0.013	3	112.0063	0.013	3	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CCl3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CCl3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	115.2930	0.000	1	115.2930	0.000	1	112.5457	5.676	3	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]2)(CCHH)(CF3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]2)(CCHH)(CF3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.1720	0.175	2	111.1720	0.031	2	112.5457	5.676	3	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	C-3:C-4:O-1:	C(CC[5a]CH)(CCO)(H)2	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C(CC[6a]N)(CCHH)(O)	C(CC[5a]CH)(CCO)(H)2	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C(CC[6a]N)(CCHH)(O)	110.7870	0.000	1	110.7870	0.000	1	110.7870	0.000	1	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	C[5]-3:C-4:O-1:	C(CC[5a]CH)(CC[5]O)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(C[5]N[5]2)(CCHH)(O)	C(CC[5a]CH)(CC[5]O)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(C[5]N[5]2)(CCHH)(O)	113.5220	0.000	1	113.5220	0.000	1	113.5220	0.000	1	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]CH)(CC[5a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]CH)(CC[5a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(C[5a]N[5a]2)(CCHH)(O)	113.6825	1.064	2	113.6825	1.133	2	113.6825	1.133	2	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	116.4610	0.000	1	116.4610	0.000	1	114.4953	2.166	6	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[5a]C[5a]2)(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[5a]C[5a]2)(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.0470	0.840	2	114.0470	0.706	2	114.4953	2.166	6	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[5a]C[5a]O[5a])(CCCO)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[5a]C[5a]O[5a])(CCCO)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.2400	0.000	1	113.2400	0.000	1	114.4953	2.166	6	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]CH)(CC[6a]O)(H)2	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.5885	2.065	2	114.5885	4.266	2	114.4953	2.166	6	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CC[5a]CH)(CN[5]O)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(CF3)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CC[5a]CH)(CN[5]O)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(CF3)(H)	C(N[5]C[5]2)(CCHH)(O)	108.7900	0.000	1	108.7900	0.000	1	108.7900	0.000	1	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5]-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CCHH)(H)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CCHH)(H)	C(C[5a]N[5a]2)(CCHH)(O)	113.1130	0.000	1	113.1130	0.000	1	112.8075	0.187	2	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5]-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(CCHH)(H)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(CCHH)(H)	C(C[5a]N[5a]2)(CCHH)(O)	112.5020	0.000	1	112.5020	0.000	1	112.8075	0.187	2	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:P-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6]HP)(CC[6a]O)(H)2	C(C[6]C[6]2)(PC[6a]2S)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]HP)(CC[6a]O)(H)2	C(C[6]C[6]2)(PC[6a]2S)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.5930	0.000	1	111.5930	0.000	1	112.9465	3.664	2	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:P-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6]HP)(CC[6a]O)(H)2	C(C[6]C[6]N[6])(PC[6a]2Pd)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]HP)(CC[6a]O)(H)2	C(C[6]C[6]N[6])(PC[6a]2Pd)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.3000	0.000	1	114.3000	0.000	1	112.9465	3.664	2	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	112.2180	0.000	1	112.2180	0.000	1	112.6421	1.540	15	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(C[5a]N[5a]2)(CCHH)(O)	111.1180	0.000	1	111.1180	0.000	1	112.6421	1.540	15	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	112.1645	1.054	2	112.1645	1.112	2	112.6421	1.540	15	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(C[5a]N[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(C[5a]N[5a]S[5a])(CCHH)(O)	113.0540	0.000	1	113.0540	0.000	1	112.6421	1.540	15	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	113.3867	0.665	6	113.3867	0.443	6	112.6421	1.540	15	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(C[5a]N[5a]2)(CCHH)(O)	112.1483	1.898	4	112.1483	3.603	4	112.6421	1.540	15	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.5990	0.000	1	113.5990	0.000	1	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCCO)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCCO)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.5100	0.000	1	111.5100	0.000	1	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.6550	0.000	1	111.6550	0.000	1	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CCHO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CCHO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.6190	0.000	1	114.6190	0.000	1	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.4790	0.000	1	111.4790	0.000	1	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.9240	0.000	1	113.9240	0.000	1	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	115.0940	0.000	1	115.0940	0.000	1	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.4770	0.000	1	114.4770	0.000	1	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.2199	0.943	35	114.2199	0.890	35	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	112.3526	0.360	10	112.3526	0.130	10	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.8380	0.810	4	113.8380	0.656	4	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.8800	0.000	1	112.8800	0.000	1	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]CS)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]CS)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.4750	0.000	1	112.4750	0.000	1	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.9640	0.028	2	113.9640	0.001	2	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)2(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]N[6a])(CCHH)2(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	112.7230	0.301	2	112.7230	0.091	2	113.6772	1.334	63	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(NC[6a]H)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(NC[6a]H)(CCHH)(O)	112.2330	0.000	1	112.2330	0.000	1	112.1878	1.691	6	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(H)	C(NC[6a]H)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(H)	C(NC[6a]H)(CCHH)(O)	110.6835	0.330	2	110.6835	0.109	2	112.1878	1.691	6	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(NC[6a]S)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(NC[6a]S)(CCHH)(O)	112.4700	0.000	1	112.4700	0.000	1	112.1878	1.691	6	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(NC[6a]C)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(NC[6a]C)(CCHH)(O)	113.7950	0.000	1	113.7950	0.000	1	112.1878	1.691	6	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(NC[6a]H)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(NC[6a]H)(CCHH)(O)	113.2620	0.000	1	113.2620	0.000	1	112.1878	1.691	6	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	112.2320	0.694	2	112.2320	0.482	2	112.1866	1.284	9	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(N[5]C[5]2)(CCHH)(O)	110.9510	0.000	1	110.9510	0.000	1	112.1866	1.284	9	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(N[5]C[5]2)(CCHH)(O)	112.1730	0.000	1	112.1730	0.000	1	112.1866	1.284	9	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	112.6520	1.073	2	112.6520	1.152	2	112.1866	1.284	9	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(N[5]C[5]2)(CCHH)(O)	113.4640	0.000	1	113.4640	0.000	1	112.1866	1.284	9	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(N[5]C[5]2)(CCHH)(O)	110.1630	0.000	1	110.1630	0.000	1	112.1866	1.284	9	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	C(CC[6a]CH)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	113.1600	0.000	1	113.1600	0.000	1	112.1866	1.284	9	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N[5a]-3:C-4:O-1:	C(CC[6a]CH)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]CH)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	114.4830	0.000	1	114.4830	0.000	1	114.4830	0.000	1	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-4:H-1:	C-3:C-4:H-1:	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CC[6a]H)(CCHH)(H)	112.0410	0.000	1	112.0410	0.000	1	112.0410	0.000	1	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:P-4:H-1:	N[5a]-3:C-4:O-1:	C(CC[6a]HP)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(PCCO)(H)	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]HP)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(PCCO)(H)	C(N[5a]C[5a]2)(CCHH)(O)	113.2850	0.000	1	113.2850	0.000	1	113.2850	0.000	1	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.5907	1.015	3	114.5907	1.031	3	114.5907	1.031	3	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-3:C-4:O-1:	C(CC[6a]C[6]H)(CC[6]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(C[6]C[6]N[6])(CCHH)(O)	C(CC[6a]C[6]H)(CC[6]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(C[6]C[6]N[6])(CCHH)(O)	113.5020	0.680	2	113.5020	0.463	2	113.5020	0.463	2	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.4858	1.497	6	114.4858	2.242	6	114.4858	2.242	6	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6]-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]C[6]H)(CN[5]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]C[6]H)(CN[5]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(N[5]C[5]2)(CCHH)(O)	110.6840	0.000	1	110.6840	0.000	1	110.6840	0.000	1	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]2Cu)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]2Cu)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.7760	3.306	2	112.7760	10.932	2	113.2235	2.286	23	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.2025	0.209	2	112.2025	0.044	2	113.2235	2.286	23	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.0941	1.780	10	113.0941	3.168	10	113.2235	2.286	23	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]2Pt)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]2Pt)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.2054	0.596	5	114.2054	0.355	5	113.2235	2.286	23	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]2S)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]2S)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.5460	0.000	1	112.5460	0.000	1	113.2235	2.286	23	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]BC)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]BC)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.8910	0.000	1	113.8910	0.000	1	113.2235	2.286	23	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]PdC)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]PdC)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.8895	0.885	2	112.8895	0.783	2	113.2235	2.286	23	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	N[5a]-3:C-4:O-1:	C(CC[6a]HP)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]BC)(CCHH)(H)	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]HP)(CN[5a]O)(H)2	C(C[6a]C[6a]2)(PC[6a]BC)(CCHH)(H)	C(N[5a]C[5a]2)(CCHH)(O)	113.4760	0.000	1	113.4760	0.000	1	113.4760	0.000	1	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	N-3:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCHN)(CNO)(H)2	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]H)(CCHH)(O)	C(CCHN)(CNO)(H)2	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]H)(CCHH)(O)	113.5040	1.110	4	113.5040	1.233	4	113.5040	1.233	4	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CN[5a]CH)(CC[6a]O)(H)2	C(N[5a]C[5a,6a]N[5a])(CCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5a]CH)(CC[6a]O)(H)2	C(N[5a]C[5a,6a]N[5a])(CCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	115.8810	0.000	1	115.8810	0.000	1	115.0840	1.270	2	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CN[5a]CH)(CC[6a]O)(H)2	C(N[5a]N[5a]2)(CCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5a]CH)(CC[6a]O)(H)2	C(N[5a]N[5a]2)(CCHH)(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.2870	0.000	1	114.2870	0.000	1	115.0840	1.270	2	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CN[6]CH)(CNO)(H)2	C(N[6]C[6]2)(CCHH)2(H)	C(NC[6a]H)(CCHH)(O)	C(CN[6]CH)(CNO)(H)2	C(N[6]C[6]2)(CCHH)2(H)	C(NC[6a]H)(CCHH)(O)	115.9290	0.000	1	115.9290	0.000	1	115.9290	0.000	1	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:1:	C-4:C-3:H-1:O-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CCHO)(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]CH)(CC[6a]O)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CCHO)(H)	C(C[6a]C[6a]2)(CCHO)(O)	111.6720	0.000	1	111.6720	0.000	1	111.6720	0.000	1	113.2953	2.180	163	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:2:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-2:	C(CC[5a]CH)(CC[6a]N)(H)2	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[5a]CH)(CC[6a]N)(H)2	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(NN)	113.4910	0.000	1	113.4910	0.000	1	113.4910	0.000	1	111.6999	1.585	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-3:C-4:O-2:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]C)(CCHH)(OSi)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]C)(CCHH)(OSi)	112.4530	0.000	1	112.4530	0.000	1	112.4530	0.000	1	111.6999	1.585	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6]-3:C-4:O-2:	C(CC[6a]CH)(CC[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6]C[6]2)(CCHH)(OSi)	C(CC[6a]CH)(CC[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6]C[6]2)(CCHH)(OSi)	112.7700	0.000	1	112.7700	0.000	1	112.7700	0.000	1	111.6999	1.585	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-2:	C(CC[6a]CH)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]CH)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(NN)	111.0037	1.106	6	111.0037	1.224	6	111.0037	1.224	6	111.6999	1.585	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:2:	C-4:C-3:H-1:H-1:	N[4]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-2:	C(CN[4]CH)(CC[6a]N)(H)2	C(N[4]C[4]2)(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(NO)	C(CN[4]CH)(CC[6a]N)(H)2	C(N[4]C[4]2)(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(NO)	112.2630	0.000	1	112.2630	0.000	1	112.2630	0.000	1	111.6999	1.585	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]CH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]CH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(CCC)	114.1490	0.000	1	114.1490	0.000	1	112.6030	4.780	2	112.6030	4.780	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	3:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]CH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(CCN)	C(CC[6a]CH)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6a]C[6a]2)(CCHH)(CCN)	111.0570	0.000	1	111.0570	0.000	1	112.6030	4.780	2	112.6030	4.780	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CCCH)(COO)(H)2	C(CC[5]O)(CCHH)2(H)	C(CCHH)(O)2	C(CCCH)(COO)(H)2	C(CC[5]O)(CCHH)2(H)	C(CCHH)(O)2	114.0580	0.000	1	114.0580	0.000	1	114.0580	0.000	1	114.4789	7.888	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:O-1:	C(CC[6a]CH)(CHO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(CCHH)(H)(O)	C(CC[6a]CH)(CHO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(CCHH)(H)(O)	114.0900	0.000	1	114.0900	0.000	1	112.8865	2.897	2	114.4789	7.888	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:O-1:	C(CC[6a]CH)(CHO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(H)(O)	C(CC[6a]CH)(CHO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(H)(O)	111.6830	0.000	1	111.6830	0.000	1	112.8865	2.897	2	114.4789	7.888	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CCHH)(O)2	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CCHH)(O)2	114.9923	3.165	12	114.9923	10.015	12	114.9923	10.015	12	114.4789	7.888	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-4:H-1:	C-4:O-1:O-1:	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CCHH)(O)2	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CCHH)(O)2	112.3450	0.000	1	112.3450	0.000	1	112.3450	0.000	1	114.4789	7.888	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C-4:H-1:O-1:	C(CC[6a]HP)(CHO)(H)2	C(C[6a]C[6a]2)(PC[6a]2Rh)(CCHH)(H)	C(CCHH)(H)(O)	C(CC[6a]HP)(CHO)(H)2	C(C[6a]C[6a]2)(PC[6a]2Rh)(CCHH)(H)	C(CCHH)(H)(O)	114.0580	0.000	1	114.0580	0.000	1	114.0580	0.000	1	114.4789	7.888	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2)(CCHH)(CH3)(H)	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2)(CCHH)(CH3)(H)	C(CCHH)(OC)(O)	113.7070	1.041	2	113.7070	1.083	2	113.7070	1.083	2	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:P-4:H-1:	C-4:O-2:O-1:	C(CC[6]HP)(COO)(H)2	C(C[6]C[6]2)(CCHH)(PO3)(H)	C(CCHH)(OH)(O)	C(CC[6]HP)(COO)(H)2	C(C[6]C[6]2)(CCHH)(PO3)(H)	C(CCHH)(OH)(O)	114.7480	0.000	1	114.7480	0.000	1	114.7480	0.000	1	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(OC)(O)	110.0335	0.897	2	110.0335	0.805	2	113.5921	3.619	40	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CCHH)(OH)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CCHH)(OH)(O)	114.6090	0.000	1	114.6090	0.000	1	113.5921	3.619	40	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CCHH)(OH)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CCHH)(OH)(O)	113.8689	1.968	14	113.8689	3.874	14	113.5921	3.619	40	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CCHH)(OC)(O)	114.8373	4.099	3	114.8373	16.802	3	113.5921	3.619	40	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CCHH)(OH)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CCHH)(OH)(O)	113.8545	1.042	8	113.8545	1.087	8	113.5921	3.619	40	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(OC)(O)	113.7143	0.668	3	113.7143	0.446	3	113.5921	3.619	40	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(OH)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(OH)(O)	114.2547	0.637	3	114.2547	0.406	3	113.5921	3.619	40	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	C(CCHH)(OC)(O)	112.4987	0.890	3	112.4987	0.792	3	113.5921	3.619	40	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CCHH)(OC)(O)	112.8795	2.304	2	112.8795	5.311	2	113.5921	3.619	40	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C(CCHH)(OC)(O)	112.3340	0.000	1	112.3340	0.000	1	113.5921	3.619	40	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:S-2:O-1:	C(CC[6a]CH)(COS)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(SC)(O)	C(CC[6a]CH)(COS)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(SC)(O)	113.6430	0.000	1	113.6430	0.000	1	113.6430	0.000	1	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCHH)(H)	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NCHH)(H)	C(CCHH)(OC)(O)	111.8040	0.000	1	111.8040	0.000	1	112.7116	5.324	7	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CCHH)(OC)(O)	108.6850	0.000	1	108.6850	0.000	1	112.7116	5.324	7	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CCHH)(OH)(O)	C(CC[6a]HN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CCHH)(OH)(O)	113.6984	1.584	5	113.6984	2.509	5	112.7116	5.324	7	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:P-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HP)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(PO3)(H)	C(CCHH)(OH)(O)	C(CC[6a]HP)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(PO3)(H)	C(CCHH)(OH)(O)	113.7040	1.629	2	113.7040	2.654	2	113.7040	2.654	2	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:Ge-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]GeH)(COO)(H)2	C(C[6a]C[6a]2)(GeC[6a]3)(CCHH)(H)	C(CCHH)(OH)(O)	C(CC[6a]GeH)(COO)(H)2	C(C[6a]C[6a]2)(GeC[6a]3)(CCHH)(H)	C(CCHH)(OH)(O)	112.8090	0.287	2	112.8090	0.082	2	112.8090	0.082	2	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HP)(COO)(H)2	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6a]HP)(COO)(H)2	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CCHH)(OC)(O)	111.7120	0.000	2	111.7120	0.000	2	111.5560	0.073	3	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HP)(COO)(H)2	C(C[6a]C[6a]N[6a])(PC[6a]2Au)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6a]HP)(COO)(H)2	C(C[6a]C[6a]N[6a])(PC[6a]2Au)(CCHH)(H)	C(CCHH)(OC)(O)	111.2440	0.000	1	111.2440	0.000	1	111.5560	0.073	3	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-3:C-4:C-4:H-1:	C-4:N-2:O-1:	C(CCHN)(CNO)(H)2	C(NC[6a]C)(CCHH)(CH3)(H)	C(CCHH)(NC)(O)	C(CCHN)(CNO)(H)2	C(NC[6a]C)(CCHH)(CH3)(H)	C(CCHH)(NC)(O)	111.3060	0.000	1	111.3060	0.000	1	111.3060	0.000	1	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CN[5a]CH)(COO)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CCHH)(OH)(O)	C(CN[5a]CH)(COO)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CCHH)(OH)(O)	111.5220	0.000	1	111.5220	0.000	1	111.5220	0.000	1	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[6]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CN[6]CH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(CH3)(H)	C(CCHH)(OC)(O)	C(CN[6]CH)(COO)(H)2	C(N[6]C[6]2)(CCHH)(CH3)(H)	C(CCHH)(OC)(O)	110.0620	0.688	3	110.0620	0.473	3	110.0620	0.473	3	113.1616	3.770	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:2:2:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C-4:O-2:O-2:	C(CC[6a]HP)(COO)(H)2	C(C[6a]C[6a]2)(PC[6a]2Rh)(CCHH)(H)	C(CCHH)(ORh)(OC)	C(CC[6a]HP)(COO)(H)2	C(C[6a]C[6a]2)(PC[6a]2Rh)(CCHH)(H)	C(CCHH)(ORh)(OC)	116.5180	0.000	1	116.5180	0.000	1	116.5180	0.000	1	116.5180	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	B[5]-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CB[5]CH)(CCH)(H)2	C(B[5]O[5]2)(CCCH)(CCHH)(H)	C(CCHH)(CHH)(H)	C(CB[5]CH)(CCH)(H)2	C(B[5]O[5]2)(CCCH)(CCHH)(H)	C(CCHH)(CHH)(H)	113.0850	0.000	1	113.0850	0.000	1	113.0850	0.000	1	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CC[6a]N)(CCHH)2(H)	C(CCHH)(CHH)(H)	C(CCCH)(CCH)(H)2	C(CC[6a]N)(CCHH)2(H)	C(CCHH)(CHH)(H)	113.8740	0.318	2	113.8740	0.101	2	113.8740	0.101	2	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5,6]-3:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[5,6]CH)(CCO)(H)2	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(CH3)(H)	C(CCHH)(CCC)(O)	C(CC[5,6]CH)(CCO)(H)2	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(CH3)(H)	C(CCHH)(CCC)(O)	111.6460	0.000	1	111.6460	0.000	1	111.6460	0.000	1	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,5,6]C[5])(CCHH)(CH3)(H)	C(CCHH)(CCC)(O)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,5,6]C[5])(CCHH)(CH3)(H)	C(CCHH)(CCC)(O)	109.7680	0.000	1	109.7680	0.000	1	109.7680	0.000	1	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[5a]CH)(CCO)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(CF3)(H)	C(CCHH)(CCH)(O)	C(CC[5a]CH)(CCO)(H)2	C(C[5a]C[5a]O[5a])(CCHH)(CF3)(H)	C(CCHH)(CCH)(O)	111.2060	0.000	1	111.2060	0.000	1	111.2060	0.000	1	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CC[5a]CH)(CNO)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CCHH)(NCH)(O)	C(CC[5a]CH)(CNO)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CCHH)(NCH)(O)	111.9860	0.000	1	111.9860	0.000	1	111.9860	0.000	1	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-3:P-4:C-4:H-1:	C-4:N-3:O-1:	C(CC[6]HP)(CNO)(H)2	C(C[6]C[6]N[6])(PC[6a]2Pd)(CCHH)(H)	C(CCHH)(NCC)(O)	C(CC[6]HP)(CNO)(H)2	C(C[6]C[6]N[6])(PC[6a]2Pd)(CCHH)(H)	C(CCHH)(NCC)(O)	109.2430	0.000	1	109.2430	0.000	1	109.2430	0.000	1	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(CCN)(H)	C(CC[6a]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(CCN)(H)	116.6110	0.000	1	116.6110	0.000	1	113.1704	5.046	5	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(CCH)(H)	C(CC[6a]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(CCH)(H)	113.9700	0.000	1	113.9700	0.000	1	113.1704	5.046	5	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(CCHH)(CHH)(H)	C(CC[6a]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(CCHH)(CHH)(H)	111.2245	0.114	2	111.2245	0.013	2	113.1704	5.046	5	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CCHH)(CCH)(H)	C(CC[6a]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CCHH)(CCH)(H)	112.8220	0.000	1	112.8220	0.000	1	113.1704	5.046	5	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(CCO)(O)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(CCO)(O)	115.6780	0.000	1	115.6780	0.000	1	115.6780	0.000	1	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(NCH)(O)	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(NCH)(O)	112.5600	2.093	2	112.5600	4.381	2	112.4500	2.078	7	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(NNS)(O)	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(NNS)(O)	114.4710	0.000	1	114.4710	0.000	1	112.4500	2.078	7	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(NCC)(O)	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(NCC)(O)	112.1340	0.000	1	112.1340	0.000	1	112.4500	2.078	7	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CCHH)(NCH)(O)	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CCHH)(NCH)(O)	111.8120	1.626	2	111.8120	2.645	2	112.4500	2.078	7	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CC[6a]HS)(CCHH)(H)	C(CCHH)(NCC)(O)	C(CC[6a]CH)(CNO)(H)2	C(C[6a]C[6a]2)(CC[6a]HS)(CCHH)(H)	C(CCHH)(NCC)(O)	111.8010	0.000	1	111.8010	0.000	1	112.4500	2.078	7	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]C[6]H)(CCH)(H)2	C(C[6a]C[6a]N[6a])(C[6]C[6]2Cr)(CCHH)(H)	C(CCHH)(CHH)(H)	C(CC[6a]C[6]H)(CCH)(H)2	C(C[6a]C[6a]N[6a])(C[6]C[6]2Cr)(CCHH)(H)	C(CCHH)(CHH)(H)	111.9810	0.000	1	111.9810	0.000	1	111.9810	0.000	1	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[6a]C[6]H)(CCO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(CCH)(O)	C(CC[6a]C[6]H)(CCO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(CCH)(O)	112.4160	0.000	2	112.4160	0.000	2	112.7780	0.393	3	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[6a]C[6]H)(CCO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(CHH)(O)	C(CC[6a]C[6]H)(CCO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(CHH)(O)	113.5020	0.000	1	113.5020	0.000	1	112.7780	0.393	3	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:N-3:S-1:	C(CC[6a]C[6]H)(CNS)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(NCC)(S)	C(CC[6a]C[6]H)(CNS)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(NCC)(S)	110.0840	0.000	1	110.0840	0.000	1	110.0840	0.000	1	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]HP)(CNO)(H)2	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CCHH)(NCO)(O)	C(CC[6a]HP)(CNO)(H)2	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CCHH)(NCO)(O)	110.6647	0.980	4	110.6647	0.960	4	110.6647	0.960	4	112.2140	3.138	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:3:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:	C(CC[6a]CH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(CCC)2	C(CC[6a]CH)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(CCC)2	111.9760	0.000	1	111.9760	0.000	1	111.9760	0.000	1	111.9760	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CC[5,6]O)(CCHH)2(H)	C(CCHH)(CH3)(O)	C(CCCH)(CCO)(H)2	C(CC[5,6]O)(CCHH)2(H)	C(CCHH)(CH3)(O)	114.3260	0.000	1	114.3260	0.000	1	114.9883	0.408	3	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CC[5,6]O)(CCHH)2(H)	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CC[5,6]O)(CCHH)2(H)	C(CCHH)2(O)	115.6000	0.000	1	115.6000	0.000	1	114.9883	0.408	3	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CC[5]O)(CCHH)2(H)	C(CCHH)(CH3)(O)	C(CCCH)(CCO)(H)2	C(CC[5]O)(CCHH)2(H)	C(CCHH)(CH3)(O)	115.0390	0.000	1	115.0390	0.000	1	114.9883	0.408	3	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CCHH)2(O)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CCHH)2(O)	115.2480	0.000	1	115.2480	0.000	1	115.2480	0.000	1	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5a]CH)(CCO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CCHH)2(O)	C(CC[5a]CH)(CCO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CCHH)2(O)	112.0360	0.000	1	112.0360	0.000	1	113.9700	12.329	3	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5a]CH)(CCO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHO)(H)	C(CCHH)2(O)	C(CC[5a]CH)(CCO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHO)(H)	C(CCHH)2(O)	114.9370	4.364	2	114.9370	19.047	2	113.9700	12.329	3	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)(CH3)(O)	114.6710	0.000	1	114.6710	0.000	1	115.0671	1.481	8	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)2(O)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCHH)2(O)	116.1880	0.000	1	116.1880	0.000	1	115.0671	1.481	8	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CCHH)(CH3)(O)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CCHH)(CH3)(O)	112.9610	0.000	1	112.9610	0.000	1	115.0671	1.481	8	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CCHH)(CH3)(O)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CCHH)(CH3)(O)	115.3690	0.000	1	115.3690	0.000	1	115.0671	1.481	8	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CCHH)2(O)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CCHH)2(O)	115.1050	0.000	1	115.1050	0.000	1	115.0671	1.481	8	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(CH3)(O)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)(CH3)(O)	114.9160	0.000	1	114.9160	0.000	1	115.0671	1.481	8	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)2(O)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(CCHH)2(O)	117.0220	0.000	1	117.0220	0.000	1	115.0671	1.481	8	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CCHH)(CH3)(O)	114.3050	0.000	1	114.3050	0.000	1	115.0671	1.481	8	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6]-4:C-4:O-1:	C(CC[6a]CH)(CC[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6a]CH)(CC[6]O)(H)2	C(C[6a]C[6a]2)(CCHH)2(H)	C(C[6]C[6]2H)(CCHH)(O)	113.3660	0.000	1	113.3660	0.000	1	113.3660	0.000	1	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]HP)(CCO)(H)2	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[6a]HP)(CCO)(H)2	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CCHH)(CH3)(O)	113.2450	0.000	1	113.2450	0.000	1	112.6147	2.927	7	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]HP)(CCO)(H)2	C(C[6a]C[6a]2)(PC[6a]3)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[6a]HP)(CCO)(H)2	C(C[6a]C[6a]2)(PC[6a]3)(CCHH)(H)	C(CCHH)(CH3)(O)	111.3237	0.138	4	111.3237	0.019	4	112.6147	2.927	7	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]HP)(CCO)(H)2	C(C[6a]C[6a]2)(PC[6a]BC)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[6a]HP)(CCO)(H)2	C(C[6a]C[6a]2)(PC[6a]BC)(CCHH)(H)	C(CCHH)(CH3)(O)	114.8815	0.405	2	114.8815	0.164	2	112.6147	2.927	7	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	N-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCHN)(CCO)(H)2	C(NC[6a]C)(CCHH)(CH3)(H)	C(CCHH)(CHOO)(O)	C(CCHN)(CCO)(H)2	C(NC[6a]C)(CCHH)(CH3)(H)	C(CCHH)(CHOO)(O)	108.6540	0.000	1	108.6540	0.000	1	108.6540	0.000	1	113.8743	4.741	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:H-1:	C-4:C-4:N-2:	C(CCCH)(CCN)(H)2	C(CN[5]O)(CCHH)(CH3)(H)	C(CCHH)(CH3)(NN)	C(CCCH)(CCN)(H)2	C(CN[5]O)(CCHH)(CH3)(H)	C(CCHH)(CH3)(NN)	117.7000	0.000	1	117.7000	0.000	1	117.7000	0.000	1	117.7000	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:1:	4:4:3:	C-4:C-3:H-1:O-1:	C-3:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)(O)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(H)(O)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCHO)(CH3)(CCH)	112.2700	0.000	1	112.2700	0.000	1	112.2700	0.000	1	112.2700	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	3:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:O-2:	C-3:C-4:H-1:	C(CCCO)(CCH)(H)2	C(CC[5]O)(CCCH)(CCHH)(OH)	C(CC[5]C)(CCHH)(H)	C(CCCO)(CCH)(H)2	C(CC[5]O)(CCCH)(CCHH)(OH)	C(CC[5]C)(CCHH)(H)	114.3530	0.000	1	114.3530	0.000	1	114.3530	0.000	1	111.3970	6.553	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	N[5]-3:C-4:O-1:	C(CC[6a]CO)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(OH)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]CO)(CN[5]O)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(OH)	C(N[5]C[5]2)(CCHH)(O)	109.9190	0.000	2	109.9190	0.000	2	109.9190	0.000	2	111.3970	6.553	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	3:4:2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:N-2:	C(CC[6a]CO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(C[6a]C[6a]2)(CCHH)(NO)	C(CC[6a]CO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(C[6a]C[6a]2)(CCHH)(NO)	112.2610	0.000	1	112.2610	0.000	1	112.2610	0.000	1	112.2610	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	3:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-3:	C(CC[6a]CO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(C[6a]C[6a]2)(CCHH)(CCN)	C(CC[6a]CO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(C[6a]C[6a]2)(CCHH)(CCN)	112.4690	0.000	1	112.4690	0.000	1	112.4690	0.000	1	112.4690	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:2:1:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:O-1:	C(CC[6a]CO)(COO)(F)2	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	C(CCFF)(OC)(O)	C(CC[6a]CO)(COO)(F)2	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	C(CCFF)(OC)(O)	114.8555	0.281	2	114.8555	0.079	2	114.8555	0.079	2	114.4160	0.619	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:O-1:	C(CC[6a]CO)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(OH)	C(CCHH)(OC)(O)	C(CC[6a]CO)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(OH)	C(CCHH)(OC)(O)	113.5370	0.000	1	113.5370	0.000	1	113.5370	0.000	1	114.4160	0.619	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:3:1:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:O-1:	C(CC[6a]CO)(CNO)(F)2	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	C(CCFF)(NCH)(O)	C(CC[6a]CO)(CNO)(F)2	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	C(CCFF)(NCH)(O)	113.8790	0.000	1	113.8790	0.000	1	113.5355	0.236	2	112.9343	2.046	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:3:1:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:O-1:	C(CC[6a]CO)(CNO)(F)2	C(C[6a]C[6a]2)(CCFF)(CH3)(OH)	C(CCFF)(NCH)(O)	C(CC[6a]CO)(CNO)(F)2	C(C[6a]C[6a]2)(CCFF)(CH3)(OH)	C(CCFF)(NCH)(O)	113.1920	0.000	1	113.1920	0.000	1	113.5355	0.236	2	112.9343	2.046	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:3:1:	C-4:C-3:F-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:O-1:	C(CC[6a]CO)(CNO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(CH3)(OH)	C(CCFH)(NCH)(O)	C(CC[6a]CO)(CNO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(CH3)(OH)	C(CCFH)(NCH)(O)	112.4215	2.336	2	112.4215	5.455	2	112.4215	5.455	2	112.9343	2.046	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:3:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[5a]CO)(CCH)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(CFFH)(OH)	C(CCHH)(CHH)(H)	C(CC[5a]CO)(CCH)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(CFFH)(OH)	C(CCHH)(CHH)(H)	113.0630	0.000	1	113.0630	0.000	1	113.0630	0.000	1	112.9343	2.046	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-2:	C-4:C-3:H-1:	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(CN)	C(CCHH)(CHH)(H)	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(CN)	C(CCHH)(CHH)(H)	115.8880	0.000	1	115.8880	0.000	1	115.8880	0.000	1	112.9343	2.046	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CC3)(OH)	C(CCHH)(CHH)(H)	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CC3)(OH)	C(CCHH)(CHH)(H)	113.4135	0.588	2	113.4135	0.345	2	112.7707	1.042	7	112.9343	2.046	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CCHH)(CSiC)(H)	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CCHH)(CSiC)(H)	111.5225	0.607	2	111.5225	0.369	2	112.7707	1.042	7	112.9343	2.046	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]CF)(CCHH)(OH)	C(CCHH)(CHH)(H)	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]CF)(CCHH)(OH)	C(CCHH)(CHH)(H)	113.4565	0.794	2	113.4565	0.631	2	112.7707	1.042	7	112.9343	2.046	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(CCl2H)(CCHH)(OH)	C(CCHH)(CHH)(H)	C(CC[6a]CO)(CCH)(H)2	C(C[6a]C[6a]2)(CCl2H)(CCHH)(OH)	C(CCHH)(CHH)(H)	112.6100	0.000	1	112.6100	0.000	1	112.7707	1.042	7	112.9343	2.046	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:S-4:C-4:C-2:	C-4:C-3:H-1:	C(CC[6a]CS)(CCH)(H)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	C(CCHH)(CHH)(H)	C(CC[6a]CS)(CCH)(H)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	C(CCHH)(CHH)(H)	110.8200	0.000	1	110.8200	0.000	1	110.8200	0.000	1	112.9343	2.046	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-4:O-2:	C-4:C-4:O-1:	C(CC[5]CO)(CCO)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CH3)(OH)	C(CCHH)2(O)	C(CC[5]CO)(CCO)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CH3)(OH)	C(CCHH)2(O)	112.1600	0.000	1	112.1600	0.000	1	112.1600	0.000	1	115.2045	5.294	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:O-1:	C(CC[6a]CO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCl3)(OH)	C(CCHH)(CH3)(O)	C(CC[6a]CO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCl3)(OH)	C(CCHH)(CH3)(O)	117.3225	0.016	2	117.3225	0.000	2	114.9800	4.714	5	115.2045	5.294	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:O-1:	C(CC[6a]CO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CCHH)(CH3)(O)	C(CC[6a]CO)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CCHH)(CH3)(O)	113.4183	0.532	3	113.4183	0.283	3	114.9800	4.714	5	115.2045	5.294	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:2:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:P-4:C-4:O-2:	C-4:C-4:O-1:	C(CC[6a]OP)(CCO)(H)2	C(C[6a]C[6a]2)(PC[6a]OO)(CCHH)(OH)	C(CCHH)(CH3)(O)	C(CC[6a]OP)(CCO)(H)2	C(C[6a]C[6a]2)(PC[6a]OO)(CCHH)(OH)	C(CCHH)(CH3)(O)	117.2880	0.000	2	117.2880	0.000	2	117.2880	0.000	2	115.2045	5.294	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	3:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:C-3:	C-3:C-4:H-1:	C(CC3)(CCH)(H)2	C(CC[5]O)(CCHH)2(COO)	C(CC[5]H)(CCHH)(H)	C(CC3)(CCH)(H)2	C(CC[5]O)(CCHH)2(COO)	C(CC[5]H)(CCHH)(H)	113.3580	0.346	4	113.3580	0.120	4	113.8194	1.154	5	113.7571	0.672	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	3:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:C-3:	C-3:C-4:H-1:	C(CC3)(CCH)(H)2	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(CC[6a]C)(CCHH)(H)	C(CC3)(CCH)(H)2	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(CC[6a]C)(CCHH)(H)	115.6650	0.000	1	115.6650	0.000	1	113.8194	1.154	5	113.7571	0.672	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:O-1:	C(CC[6a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(C[6a]C[6a]N[6a])(CCHH)(O)	113.9700	0.000	1	113.9700	0.000	1	113.9700	0.000	1	113.7571	0.672	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	3:4:1:	C-4:C-3:H-1:H-1:	N-3:C-4:C-4:C-3:	N-3:C-4:O-1:	C(CCCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(NC[6a]H)(CCHH)(O)	C(CCCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(NC[6a]H)(CCHH)(O)	113.5823	0.548	3	113.5823	0.301	3	113.5823	0.301	3	113.7571	0.672	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	3:4:4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C[5]-3:C-4:C-4:	C(CC[6a]CC)(CC[5]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	C(CC[6a]CC)(CC[5]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	115.7225	1.558	2	115.7225	2.427	2	115.7225	2.427	2	115.7225	2.427	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	4:2:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:C-3:	C-4:O-2:O-1:	C(CC[5a]CC)(COO)(H)2	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C(CCHH)(OC)(O)	C(CC[5a]CC)(COO)(H)2	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C(CCHH)(OC)(O)	114.6605	1.863	2	114.6605	3.472	2	114.6605	3.472	2	115.5520	4.120	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	4:2:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:N-3:	C-4:O-2:O-1:	C(CC[6a]CN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	C(CCHH)(OC)(O)	C(CC[6a]CN)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	C(CCHH)(OC)(O)	117.3350	0.000	1	117.3350	0.000	1	117.3350	0.000	1	115.5520	4.120	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CC[5]O)(CCHH)2(COO)	C(CCHH)(CCH)(H)	C(CC3)(CCH)(H)2	C(CC[5]O)(CCHH)2(COO)	C(CCHH)(CCH)(H)	115.1625	0.126	4	115.1625	0.016	4	115.1625	0.016	4	114.4117	0.960	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	C(CCHH)(CHH)(H)	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	C(CCHH)(CHH)(H)	113.3250	0.000	1	113.3250	0.000	1	113.1550	0.058	2	114.4117	0.960	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	C(CCHH)(CHH)(H)	C(CC[6a]CC)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	C(CCHH)(CHH)(H)	112.9850	0.000	1	112.9850	0.000	1	113.1550	0.058	2	114.4117	0.960	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:N-3:	C-4:C-3:H-1:	C(CC[6a]CN)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(NHS)	C(CCHH)(CHH)(H)	C(CC[6a]CN)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)(NHS)	C(CCHH)(CHH)(H)	113.9220	0.000	1	113.9220	0.000	1	113.9220	0.000	1	114.4117	0.960	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	4:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:C-3:	C(CC[6a]CC)(CCC)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C(CCHH)(CHHO)(CHH)	C(CC[6a]CC)(CCC)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C(CCHH)(CHHO)(CHH)	112.8350	0.000	1	112.8350	0.000	1	113.8908	0.467	5	113.8908	0.467	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	4:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:C-3:	C(CC[6a]CC)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CCHH)(CHHN)(CHH)	C(CC[6a]CC)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CCHH)(CHHN)(CHH)	113.8400	0.269	2	113.8400	0.072	2	113.8908	0.467	5	113.8908	0.467	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:3:	4:4:3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:C-3:	C(CC[6a]CC)(CCC)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C(CCHH)2(CHH)	C(CC[6a]CC)(CCC)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C(CCHH)2(CHH)	114.4695	0.087	2	114.4695	0.008	2	113.8908	0.467	5	113.8908	0.467	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	3:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:O-1:	C(CC[5a]CC)(CC[6a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHN)(CF3)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[5a]CC)(CC[6a]O)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHN)(CF3)	C(C[6a]C[6a]N[6a])(CCHH)(O)	116.2950	0.000	1	116.2950	0.000	1	116.2950	0.000	1	115.1396	5.194	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:C-4:C-4:	N-3:C-4:O-1:	C(CC[6]CC)(CNO)(H)2	C(C[6]C[6]2)(CCHH)(CH3)2	C(NC[6a]C)(CCHH)(O)	C(CC[6]CC)(CNO)(H)2	C(C[6]C[6]2)(CCHH)(CH3)2	C(NC[6a]C)(CCHH)(O)	113.5670	0.000	1	113.5670	0.000	1	113.5670	0.000	1	115.1396	5.194	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-4:	C[5a]-3:C-4:O-1:	C(CC[6a]CC)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CFFH)(CHHN)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]CC)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CFFH)(CHHN)	C(C[5a]N[5a]2)(CCHH)(O)	114.6620	0.000	1	114.6620	0.000	1	113.7237	0.884	3	115.1396	5.194	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-4:	C[5a]-3:C-4:O-1:	C(CC[6a]CC)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	C(C[5a]N[5a]S[5a])(CCHH)(O)	C(CC[6a]CC)(CC[5a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	C(C[5a]N[5a]S[5a])(CCHH)(O)	113.2545	0.668	2	113.2545	0.447	2	113.7237	0.884	3	115.1396	5.194	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]CC)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	C(C[6a]C[6a]N[6a])(CCHH)(O)	119.4340	0.000	1	119.4340	0.000	1	119.4340	0.000	1	115.1396	5.194	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	3:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:P-4:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]CP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(PCCO)(CH3)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CP)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(PCCO)(CH3)	C(C[6a]C[6a]2)(CCHH)(O)	117.0940	0.000	1	117.0940	0.000	1	117.0940	0.000	1	115.1396	5.194	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	3:4:1:	C-4:C-3:H-1:H-1:	N-3:C-4:C-4:C-4:	N-3:C-4:O-1:	C(CCCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(CH3)2	C(NC[6a]H)(CCHH)(O)	C(CCCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(CH3)2	C(NC[6a]H)(CCHH)(O)	113.5560	0.000	1	113.5560	0.000	1	113.5560	0.000	1	115.1396	5.194	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	3:4:2:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:C-4:	C-3:C-4:O-2:	C(CC[5a]CC)(CCO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)2	C(CC[6a]C)(CCHH)(OH)	C(CC[5a]CC)(CCO)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)2	C(CC[6a]C)(CCHH)(OH)	114.1370	0.000	1	114.1370	0.000	1	114.1370	0.000	1	114.1370	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	3:4:4:	C-4:C-3:H-1:H-1:	N-3:C-4:C-4:C-4:	N-3:C-4:C-4:	C(CCCN)(CCN)(H)2	C(NC[6a]H)(CCHH)(CH3)2	C(NC[6a]H)(CCHH)(CH3)	C(CCCN)(CCN)(H)2	C(NC[6a]H)(CCHH)(CH3)2	C(NC[6a]H)(CCHH)(CH3)	116.1238	1.984	4	116.1238	3.935	4	116.1238	3.935	4	115.9470	3.107	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	3:4:4:	C-4:C-3:H-1:H-1:	O-3:C-4:C-4:C-4:	N-3:C-4:C-4:	C(CCCO)(CCN)(H)2	C(OInLi)(CCHH)(CF3)2	C(NC[6]Li)(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(OInLi)(CCHH)(CF3)2	C(NC[6]Li)(CCHH)(CH3)	115.2400	0.000	1	115.2400	0.000	1	115.2400	0.000	1	115.9470	3.107	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC3)(CCO)(H)2	C(CC[6]O)(CCHH)(CH3)2	C(CC[5a]HH)(CCHH)(O)	C(CC3)(CCO)(H)2	C(CC[6]O)(CCHH)(CH3)2	C(CC[5a]HH)(CCHH)(O)	114.4560	0.000	1	114.4560	0.000	1	114.4560	0.000	1	115.2811	5.925	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-4:C-4:	C[6]-4:C-4:O-1:	C(CC[5a]CC)(CC[6]O)(H)2	C(C[5a]C[5a,6]N[5a])(CCHH)(CH3)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C(CC[5a]CC)(CC[6]O)(H)2	C(C[5a]C[5a,6]N[5a])(CCHH)(CH3)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	116.4580	0.344	2	116.4580	0.118	2	116.4580	0.118	2	115.2811	5.925	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC[6a]CC)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CCHH)(CHHO)(O)	C(CC[6a]CC)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CCHH)(CHHO)(O)	111.2660	0.000	1	111.2660	0.000	1	112.1815	1.676	2	115.2811	5.925	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC[6a]CC)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CCHH)2(O)	C(CC[6a]CC)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CCHH)2(O)	113.0970	0.000	1	113.0970	0.000	1	112.1815	1.676	2	115.2811	5.925	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	3:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	N[5a]-3:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CN[5a]CC)(CCO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)2	C(CCHH)(CH3)(O)	C(CN[5a]CC)(CCO)(H)2	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)2	C(CCHH)(CH3)(O)	117.6165	0.428	2	117.6165	0.183	2	117.6165	0.183	2	115.2811	5.925	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:1:	C-4:C-3:F-1:H-1:	C-4:H-1:H-1:H-1:	S-2:C-4:O-1:	C(CH3)(COS)(F)(H)	C(CCFH)(H)3	C(SC[6a])(CCFH)(O)	C(CH3)(COS)(F)(H)	C(CCFH)(H)3	C(SC[6a])(CCFH)(O)	111.9360	0.000	1	111.9360	0.000	1	111.9360	0.000	1	113.4146	2.476	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6])(CCHH)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6])(CCHH)(O)	113.7530	0.000	1	113.7530	0.000	1	113.1747	0.257	3	113.4146	2.476	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6a])(CCHH)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6a])(CCHH)(O)	112.8855	0.107	2	112.8855	0.011	2	113.1747	0.257	3	113.4146	2.476	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(OB[6])(CCHH)(O)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(OB[6])(CCHH)(O)	112.6870	0.000	1	112.6870	0.000	1	113.5303	2.853	19	113.4146	2.476	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(OC[5,6])(CCHH)(O)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(OC[5,6])(CCHH)(O)	113.4820	0.000	1	113.4820	0.000	1	113.5303	2.853	19	113.4146	2.476	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(OC[5])(CCHH)(O)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(OC[5])(CCHH)(O)	113.8299	1.969	11	113.8299	3.876	11	113.5303	2.853	19	113.4146	2.476	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(OC[6])(CCHH)(O)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(OC[6])(CCHH)(O)	112.9207	2.078	3	112.9207	4.319	3	113.5303	2.853	19	113.4146	2.476	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(OC[6a])(CCHH)(O)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(OC[6a])(CCHH)(O)	113.3387	0.716	3	113.3387	0.513	3	113.5303	2.853	19	113.4146	2.476	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:O-2:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[5])(CCHH)(OMn)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[5])(CCHH)(OMn)	111.2213	1.973	3	111.2213	3.894	3	113.0459	7.039	7	113.0459	7.039	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:O-2:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6])(CCHH)(OH)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6])(CCHH)(OH)	117.8610	0.000	1	117.8610	0.000	1	113.0459	7.039	7	113.0459	7.039	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:O-2:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6a])(CCHH)(OC)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6a])(CCHH)(OC)	113.6535	0.474	2	113.6535	0.225	2	113.0459	7.039	7	113.0459	7.039	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:O-2:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NN[5])(CCHH)(OC)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NN[5])(CCHH)(OC)	112.4890	0.000	1	112.4890	0.000	1	113.0459	7.039	7	113.0459	7.039	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	I-2:C-4:C-3:	C(CH3)(CCI)(H)2	C(CCHH)(H)3	C(IC[6a])(CCHH)(CClC)	C(CH3)(CCI)(H)2	C(CCHH)(H)3	C(IC[6a])(CCHH)(CClC)	111.7600	0.000	1	111.7600	0.000	1	111.7600	0.000	1	113.6005	21.043	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:N-3:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NB[3x3,3x5,12x6])(CCHH)(NPdC)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NB[3x3,3x5,12x6])(CCHH)(NPdC)	112.1670	0.000	1	112.1670	0.000	1	113.7088	22.134	17	113.6005	21.043	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:N-3:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[5])(CCHH)(NCuH)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[5])(CCHH)(NCuH)	117.6838	1.039	4	117.6838	1.080	4	113.7088	22.134	17	113.6005	21.043	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:N-3:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[5])(CCHH)(NNiH)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[5])(CCHH)(NNiH)	110.6360	0.000	1	110.6360	0.000	1	113.7088	22.134	17	113.6005	21.043	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:N-3:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[5a])(CCHH)(NPtH)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[5a])(CCHH)(NPtH)	112.7623	5.412	10	112.7623	29.291	10	113.7088	22.134	17	113.6005	21.043	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:N-3:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[6a])(CCHH)(NPtH)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[6a])(CCHH)(NPtH)	111.8880	0.000	1	111.8880	0.000	1	113.7088	22.134	17	113.6005	21.043	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	2:4:4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:C-4:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(NN[5])(CCCH)(CCHH)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(NN[5])(CCCH)(CCHH)	115.8605	0.551	2	115.8605	0.303	2	115.8605	0.303	2	115.8605	0.303	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:2:4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:N-2:C-4:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CC[6a]N)(NC[6a])(CCHH)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CC[6a]N)(NC[6a])(CCHH)	112.1910	0.000	1	112.1910	0.000	1	112.1910	0.000	1	112.5207	0.321	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:2:4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:N-2:C-4:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[6a]H)(NC[6a])(CCHH)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[6a]H)(NC[6a])(CCHH)	112.6855	0.692	2	112.6855	0.479	2	112.6855	0.479	2	112.5207	0.321	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:Br-1:F-1:F-1:	C-3:C-4:H-1:	C(CBrFF)(CCH)(F)2	C(CCFF)(Br)(F)2	C(CC[6a]2)(CCFF)(H)	C(CBrFF)(CCH)(F)2	C(CCFF)(Br)(F)2	C(CC[6a]2)(CCFF)(H)	113.2860	0.000	1	113.2860	0.000	1	113.2860	0.000	1	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:F-1:F-1:F-1:	N-3:C-4:O-1:	C(CF3)(CNO)(F)2	C(CCFF)(F)3	C(NC[6a]H)(CCFF)(O)	C(CF3)(CNO)(F)2	C(CCFF)(F)3	C(NC[6a]H)(CCFF)(O)	113.7330	1.731	2	113.7330	2.996	2	113.7330	2.996	2	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:Br-1:H-1:H-1:	N-3:C-4:O-1:	C(CBrHH)(CNO)(H)2	C(CCHH)(Br)(H)2	C(NC[6a]H)(CCHH)(O)	C(CBrHH)(CNO)(H)2	C(CCHH)(Br)(H)2	C(NC[6a]H)(CCHH)(O)	111.8350	0.000	1	111.8350	0.000	1	111.8350	0.000	1	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:Cl-1:H-1:H-1:	N-3:C-4:O-1:	C(CClHH)(CNO)(H)2	C(CCHH)(Cl)(H)2	C(NC[6a]H)(CCHH)(O)	C(CClHH)(CNO)(H)2	C(CCHH)(Cl)(H)2	C(NC[6a]H)(CCHH)(O)	113.1115	0.308	2	113.1115	0.095	2	113.1115	0.095	2	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:F-1:F-1:F-1:	C-3:C-4:H-1:	C(CF3)(CCH)(H)2	C(CCHH)(F)3	C(CC[6a]N)(CCHH)(H)	C(CF3)(CCH)(H)2	C(CCHH)(F)3	C(CC[6a]N)(CCHH)(H)	112.6890	0.000	1	112.6890	0.000	1	112.6890	0.000	1	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:F-1:F-1:F-1:	N-3:C-4:S-1:	C(CF3)(CNS)(H)2	C(CCHH)(F)3	C(NC[6a]H)(CCHH)(S)	C(CF3)(CNS)(H)2	C(CCHH)(F)3	C(NC[6a]H)(CCHH)(S)	112.1750	0.000	1	112.1750	0.000	1	112.1750	0.000	1	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CC[5]C)(CCHH)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CC[5]C)(CCHH)(H)	111.9900	0.000	1	111.9900	0.000	1	112.8717	4.252	9	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CC[5]H)(CCHH)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CC[5]H)(CCHH)(H)	115.2260	0.000	1	115.2260	0.000	1	112.8717	4.252	9	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CC[5a]H)(CCHH)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CC[5a]H)(CCHH)(H)	111.6125	0.313	2	111.6125	0.098	2	112.8717	4.252	9	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CC[6]C)(CCHH)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CC[6]C)(CCHH)(H)	111.9440	0.000	1	111.9440	0.000	1	112.8717	4.252	9	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CC[6a]H)(CCHH)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CC[6a]H)(CCHH)(H)	112.1620	0.812	2	112.1620	0.659	2	112.8717	4.252	9	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CN[5]C)(CCHH)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CN[5]C)(CCHH)(H)	111.7270	0.000	1	111.7270	0.000	1	112.8717	4.252	9	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CN[5]H)(CCHH)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CN[5]H)(CCHH)(H)	117.4090	0.000	1	117.4090	0.000	1	112.8717	4.252	9	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[5]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[5]C)(CCHH)(O)	112.6470	0.000	1	112.6470	0.000	1	112.7895	1.257	6	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[5a]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[5a]C)(CCHH)(O)	113.4410	0.557	2	113.4410	0.310	2	112.7895	1.257	6	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[6]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[6]C)(CCHH)(O)	113.2835	0.053	2	113.2835	0.003	2	112.7895	1.257	6	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CN[4]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CN[4]C)(CCHH)(O)	110.6410	0.000	1	110.6410	0.000	1	112.7895	1.257	6	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6]C)(CCHH)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6]C)(CCHH)(O)	112.4405	0.861	2	112.4405	0.741	2	112.6796	0.902	29	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6]H)(CCHH)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6]H)(CCHH)(O)	111.7120	0.000	1	111.7120	0.000	1	112.6796	0.902	29	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6a]2)(CCHH)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6a]2)(CCHH)(O)	111.9242	0.477	6	111.9242	0.228	6	112.6796	0.902	29	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6a]C)(CCHH)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6a]C)(CCHH)(O)	112.2770	0.000	1	112.2770	0.000	1	112.6796	0.902	29	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6a]C[6])(CCHH)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6a]C[6])(CCHH)(O)	112.2630	1.174	5	112.2630	1.377	5	112.6796	0.902	29	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6a]H)(CCHH)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NC[6a]H)(CCHH)(O)	113.2841	0.747	14	113.2841	0.558	14	112.6796	0.902	29	112.7685	1.423	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:F-1:F-1:F-1:	C-3:C-4:O-2:	C(CF3)(CCO)(F)2	C(CCFF)(F)3	C(CC[6]H)(CCFF)(OPd)	C(CF3)(CCO)(F)2	C(CCFF)(F)3	C(CC[6]H)(CCFF)(OPd)	114.2750	0.000	1	114.2750	0.000	1	114.2750	0.000	1	113.1053	3.732	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:S-2:	C(CH3)(CCS)(H)2	C(CCHH)(H)3	C(CC[5a]H)(CCHH)(SC)	C(CH3)(CCS)(H)2	C(CCHH)(H)3	C(CC[5a]H)(CCHH)(SC)	115.1055	0.405	2	115.1055	0.164	2	115.1055	0.164	2	113.1053	3.732	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	112.6702	2.366	4	112.6702	5.599	4	112.2462	3.925	6	113.1053	3.732	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NB[5x3,4,9x5,6,6]H)(CCHH)(ON)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(NB[5x3,4,9x5,6,6]H)(CCHH)(ON)	111.3980	0.820	2	111.3980	0.673	2	112.2462	3.925	6	113.1053	3.732	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:S-2:	C(CH3)(CNS)(H)2	C(CCHH)(H)3	C(NB[3x3,3x5,12x6]H)(CCHH)(SC)	C(CH3)(CNS)(H)2	C(CCHH)(H)3	C(NB[3x3,3x5,12x6]H)(CCHH)(SC)	113.0900	0.000	1	113.0900	0.000	1	113.0900	0.000	1	113.1053	3.732	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	B-3:C-4:C-3:	C(CH3)(CBC)(H)2	C(CCHH)(H)3	C(BC[6a]O)(CCHH)(CCC)	C(CH3)(CBC)(H)2	C(CCHH)(H)3	C(BC[6a]O)(CCHH)(CCC)	113.0930	0.000	1	113.0930	0.000	1	113.0930	0.000	1	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[5a]H)(CCHH)(CHN)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[5a]H)(CCHH)(CHN)	113.6670	0.000	1	113.6670	0.000	1	113.7493	1.281	11	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]C)(CCHH)(CClC)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]C)(CCHH)(CClC)	114.0670	0.236	2	114.0670	0.056	2	113.7493	1.281	11	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]C)(CCHH)(CNO)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]C)(CCHH)(CNO)	114.2605	1.908	2	114.2605	3.642	2	113.7493	1.281	11	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]C)(CCHH)(CPdN)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]C)(CCHH)(CPdN)	112.8570	0.000	1	112.8570	0.000	1	113.7493	1.281	11	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]H)(CCHH)(COO)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]H)(CCHH)(COO)	114.0570	1.093	3	114.0570	1.195	3	113.7493	1.281	11	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]O)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]O)(CCHH)(CHH)	114.2920	0.000	1	114.2920	0.000	1	113.7493	1.281	11	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]Pd)(CCHH)(CCO)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]Pd)(CCHH)(CCO)	111.6000	0.000	1	111.6000	0.000	1	113.7493	1.281	11	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:N-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CC[6a]H)(CCHH)(NOO)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CC[6a]H)(CCHH)(NOO)	112.5000	0.000	1	112.5000	0.000	1	112.5000	0.000	1	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(NC[6a]Al)(CCHH)(CCH)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(NC[6a]Al)(CCHH)(CCH)	118.4160	0.457	4	118.4160	0.209	4	114.8179	12.396	9	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(NC[6a]H)(CCHH)(CCC)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(NC[6a]H)(CCHH)(CCC)	111.7070	0.000	1	111.7070	0.000	1	114.8179	12.396	9	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(NC[6a]Ni)(CCHH)(CNO)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(NC[6a]Ni)(CCHH)(CNO)	110.9760	1.039	2	110.9760	1.080	2	114.8179	12.396	9	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(NC[6a]O)(CCHH)(CCH)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(NC[6a]O)(CCHH)(CCH)	113.0470	0.000	1	113.0470	0.000	1	114.8179	12.396	9	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(NC[6a]Ti)(CCHH)(CCC)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(NC[6a]Ti)(CCHH)(CCC)	112.9910	0.000	1	112.9910	0.000	1	114.8179	12.396	9	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:N-3:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NB[3x3,3x5,12x6]H)(CCHH)(NNiC)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NB[3x3,3x5,12x6]H)(CCHH)(NNiC)	110.5820	0.000	1	110.5820	0.000	1	111.8113	2.752	11	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:N-3:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NB[5x3,4,9x5,6,6]H)(CCHH)(NHN)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NB[5x3,4,9x5,6,6]H)(CCHH)(NHN)	110.7212	0.619	4	110.7212	0.383	4	111.8113	2.752	11	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:N-3:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[6a]C)(CCHH)(NPdH)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[6a]C)(CCHH)(NPdH)	114.2670	0.625	3	114.2670	0.391	3	111.8113	2.752	11	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:N-3:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[6a]H)(CCHH)(NPtH)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(NC[6a]H)(CCHH)(NPtH)	111.2187	0.297	3	111.2187	0.088	3	111.8113	2.752	11	113.3370	5.858	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-4:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]B)(CCHH)2	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]B)(CCHH)2	112.9738	1.576	6	112.9738	2.484	6	112.9191	1.778	9	112.9191	1.778	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-4:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]C)(CCCH)(CCHH)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]C)(CCCH)(CCHH)	113.2925	0.595	2	113.2925	0.354	2	112.9191	1.778	9	112.9191	1.778	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-4:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]N)(CCHH)(CH3)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]N)(CCHH)(CH3)	111.8440	0.000	1	111.8440	0.000	1	112.9191	1.778	9	112.9191	1.778	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:1:1:	C-4:C-3:Cl-1:H-1:	C-4:Cl-1:H-1:H-1:	C-4:Cl-1:H-1:	C(CClHH)(CClH)(Cl)(H)	C(CClCH)(Cl)(H)2	C(CClCH)(Cl)(H)	C(CClHH)(CClH)(Cl)(H)	C(CClCH)(Cl)(H)2	C(CClCH)(Cl)(H)	111.5860	0.000	1	111.5860	0.000	1	111.5860	0.000	1	113.7000	184.867	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)(CHH)(H)2	C(CCHH)(H)3	C(CCHH)(H)2	C(CH3)(CHH)(H)2	C(CCHH)(H)3	C(CCHH)(H)2	113.4507	16.329	24	113.4507	266.621	24	113.4507	266.621	24	113.7000	184.867	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(O)2	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(O)2	116.1629	5.078	8	116.1629	25.786	8	116.1629	25.786	8	113.7000	184.867	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:S-1:	C-4:O-1:O-1:	C(CHHS)(COO)(H)2	C(CCHH)(H)2(S)	C(CCHH)(O)2	C(CHHS)(COO)(H)2	C(CCHH)(H)2(S)	C(CCHH)(O)2	109.8313	5.392	3	109.8313	29.079	3	109.8313	29.079	3	113.7000	184.867	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(Br)(H)	C(CBrCH)(H)3	C(CBrCH)(OC[6])(O)	C(CH3)(COO)(Br)(H)	C(CBrCH)(H)3	C(CBrCH)(OC[6])(O)	113.3960	0.000	1	113.3960	0.000	1	113.3960	0.000	1	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(Cl)(H)	C(CClCH)(H)3	C(CClCH)(OC)(O)	C(CH3)(COO)(Cl)(H)	C(CClCH)(H)3	C(CClCH)(OC)(O)	114.2930	0.000	1	114.2930	0.000	1	113.1237	1.031	3	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(Cl)(H)	C(CClCH)(H)3	C(CClCH)(OC[6])(O)	C(CH3)(COO)(Cl)(H)	C(CClCH)(H)3	C(CClCH)(OC[6])(O)	112.5390	0.109	2	112.5390	0.012	2	113.1237	1.031	3	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CF3)(COO)(F)2	C(CCFF)(F)3	C(CCFF)(OMo)(O)	C(CF3)(COO)(F)2	C(CCFF)(F)3	C(CCFF)(OMo)(O)	113.3070	1.871	3	113.3070	3.501	3	114.6191	2.838	12	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CF3)(COO)(F)2	C(CCFF)(F)3	C(CCFF)(OPd)(O)	C(CF3)(COO)(F)2	C(CCFF)(F)3	C(CCFF)(OPd)(O)	114.6885	1.279	6	114.6885	1.635	6	114.6191	2.838	12	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CF3)(COO)(F)2	C(CCFF)(F)3	C(CCFF)(ORu)(O)	C(CF3)(COO)(F)2	C(CCFF)(F)3	C(CCFF)(ORu)(O)	114.7675	0.646	2	114.7675	0.417	2	114.6191	2.838	12	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CF3)(COO)(F)2	C(CCFF)(F)3	C(CCFF)(OZn)(O)	C(CF3)(COO)(F)2	C(CCFF)(F)3	C(CCFF)(OZn)(O)	117.8420	0.000	1	117.8420	0.000	1	114.6191	2.838	12	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-2:H-1:	C(CH3)(CHN)(H)2	C(CCHH)(H)3	C(CCHH)(NN)(H)	C(CH3)(CHN)(H)2	C(CCHH)(H)3	C(CCHH)(NN)(H)	114.8610	0.000	1	114.8610	0.000	1	114.8610	0.000	1	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:H-1:	C(CH3)(CHO)(H)2	C(CCHH)(H)3	C(CCHH)(OB)(H)	C(CH3)(CHO)(H)2	C(CCHH)(H)3	C(CCHH)(OB)(H)	115.0190	0.000	1	115.0190	0.000	1	104.3778	226.472	2	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:H-1:	C(CH3)(CHO)(H)2	C(CCHH)(H)3	C(CCHH)(OH)(H)	C(CH3)(CHO)(H)2	C(CCHH)(H)3	C(CCHH)(OH)(H)	93.7365	0.000	1	93.7365	0.000	1	104.3778	226.472	2	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OC)(O)	114.6756	3.576	22	114.6756	12.788	22	114.3421	10.470	40	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OH)(O)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OH)(O)	112.8973	1.805	11	112.8973	3.259	11	114.3421	10.470	40	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OP)(O)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OP)(O)	109.1960	0.000	1	109.1960	0.000	1	114.3421	10.470	40	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OPt)(O)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OPt)(O)	115.6030	0.014	2	115.6030	0.000	2	114.3421	10.470	40	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(ORu)(O)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(ORu)(O)	118.0190	0.000	1	118.0190	0.000	1	114.3421	10.470	40	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OZn)(O)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OZn)(O)	116.8430	3.149	3	116.8430	9.917	3	114.3421	10.470	40	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:H-1:I-1:I-1:	C-4:O-2:O-1:	C(CHII)(COO)(H)2	C(CCHH)(H)(I)2	C(CCHH)(OH)(O)	C(CHII)(COO)(H)2	C(CCHH)(H)(I)2	C(CCHH)(OH)(O)	112.5070	0.000	1	112.5070	0.000	1	112.5070	0.000	1	113.9667	14.714	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C-4:O-2:O-2:	C(CClHH)(COO)(H)2	C(CCHH)(Cl)(H)2	C(CCHH)(ORh)2	C(CClHH)(COO)(H)2	C(CCHH)(Cl)(H)2	C(CCHH)(ORh)2	112.0967	1.554	15	112.0967	2.416	15	112.0967	2.416	15	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-2:C-2:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CC)2	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CC)2	114.5040	0.000	1	114.5040	0.000	1	114.5040	0.000	1	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-2:O-2:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NC)(OC)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NC)(OC)	113.0350	0.000	1	113.0350	0.000	1	112.6320	0.325	2	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-2:O-2:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NPt)(OC)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NPt)(OC)	112.2290	0.000	1	112.2290	0.000	1	112.6320	0.325	2	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OB)(OC)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OB)(OC)	115.6050	0.000	1	115.6050	0.000	1	114.6805	7.924	28	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OFe)2	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OFe)2	115.6630	1.314	3	115.6630	1.726	3	114.6805	7.924	28	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(ONi)(OH)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(ONi)(OH)	113.7860	0.000	1	113.7860	0.000	1	114.6805	7.924	28	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(ONi)2	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(ONi)2	117.5344	2.318	5	117.5344	5.375	5	114.6805	7.924	28	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OOs)2	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OOs)2	112.2085	3.458	4	112.2085	11.956	4	114.6805	7.924	28	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(ORh)2	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(ORh)2	114.0335	2.617	10	114.0335	6.851	10	114.6805	7.924	28	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(ORu)2	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(ORu)2	114.3113	2.926	3	114.3113	8.562	3	114.6805	7.924	28	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OSm)2	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(OSm)2	114.8980	0.000	1	114.8980	0.000	1	114.6805	7.924	28	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:S-2:S-2:	C(CH3)(CSS)(H)2	C(CCHH)(H)3	C(CCHH)(SNi)2	C(CH3)(CSS)(H)2	C(CCHH)(H)3	C(CCHH)(SNi)2	113.6795	0.694	2	113.6795	0.481	2	115.8806	11.419	7	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:S-2:S-2:	C(CH3)(CSS)(H)2	C(CCHH)(H)3	C(CCHH)(SPd)2	C(CH3)(CSS)(H)2	C(CCHH)(H)3	C(CCHH)(SPd)2	112.5640	0.000	1	112.5640	0.000	1	115.8806	11.419	7	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:S-2:S-2:	C(CH3)(CSS)(H)2	C(CCHH)(H)3	C(CCHH)(SPt)2	C(CH3)(CSS)(H)2	C(CCHH)(H)3	C(CCHH)(SPt)2	117.8102	3.289	4	117.8102	10.816	4	115.8806	11.419	7	114.0271	7.935	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(Br)(H)	C(CBrCH)(H)3	C(CBrCH)(CCC)(H)	C(CH3)(CCH)(Br)(H)	C(CBrCH)(H)3	C(CBrCH)(CCC)(H)	113.9690	0.000	1	113.9690	0.000	1	113.9690	0.000	1	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(Cl)(H)	C(CClCH)(H)3	C(CClCH)(NCH)(O)	C(CH3)(CNO)(Cl)(H)	C(CClCH)(H)3	C(CClCH)(NCH)(O)	112.5050	0.000	1	112.5050	0.000	1	112.5050	0.000	1	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:C-3:F-1:	C(CF3)(CCF)(F)2	C(CCFF)(F)3	C(CCFF)(CCH)(F)	C(CF3)(CCF)(F)2	C(CCFF)(F)3	C(CCFF)(CCH)(F)	115.8350	0.000	1	115.8350	0.000	1	115.8350	0.000	1	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:C-3:O-1:	C(CF3)(CCO)(F)2	C(CCFF)(F)3	C(CCFF)(CCH)(O)	C(CF3)(CCO)(F)2	C(CCFF)(F)3	C(CCFF)(CCH)(O)	113.6960	0.000	1	113.6960	0.000	1	113.6960	0.000	1	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:F-1:F-1:F-1:	C-4:N-3:O-1:	C(CF3)(CNO)(F)(H)	C(CCFH)(F)3	C(CCFH)(NCC)(O)	C(CF3)(CNO)(F)(H)	C(CCFH)(F)3	C(CCFH)(NCC)(O)	109.4080	4.280	3	109.4080	18.318	3	109.4080	18.318	3	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(F)(H)	C(CCFH)(H)3	C(CCFH)(NCH)(O)	C(CH3)(CNO)(F)(H)	C(CCFH)(H)3	C(CCFH)(NCH)(O)	111.3955	0.503	2	111.3955	0.253	2	111.3955	0.253	2	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C-4:N-3:O-1:	C(CClHH)(CNO)(H)2	C(CCHH)(Cl)(H)2	C(CCHH)(NCH)(O)	C(CClHH)(CNO)(H)2	C(CCHH)(Cl)(H)2	C(CCHH)(NCH)(O)	112.4974	1.333	5	112.4974	1.778	5	112.4402	1.442	6	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C-4:N-3:O-1:	C(CClHH)(CNO)(H)2	C(CCHH)(Cl)(H)2	C(CCHH)(NHH)(O)	C(CClHH)(CNO)(H)2	C(CCHH)(Cl)(H)2	C(CCHH)(NHH)(O)	112.1540	0.000	1	112.1540	0.000	1	112.4402	1.442	6	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:F-1:F-1:F-1:	C-4:C-3:H-1:	C(CF3)(CCH)(H)2	C(CCHH)(F)3	C(CCHH)(CCH)(H)	C(CF3)(CCH)(H)2	C(CCHH)(F)3	C(CCHH)(CCH)(H)	113.3150	0.000	1	113.3150	0.000	1	113.3150	0.000	1	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)(H)	112.1265	0.192	2	112.1265	0.037	2	112.5688	7.706	25	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CCH)(H)	112.1788	3.414	14	112.1788	11.655	14	112.5688	7.706	25	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CCI)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CCI)(H)	114.2990	0.000	1	114.2990	0.000	1	112.5688	7.706	25	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CCN)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CCN)(H)	113.6235	1.225	2	113.6235	1.502	2	112.5688	7.706	25	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CCP)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CCP)(H)	112.3690	0.000	1	112.3690	0.000	1	112.5688	7.706	25	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CFeC)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CFeC)(H)	113.0410	0.000	1	113.0410	0.000	1	112.5688	7.706	25	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CNS)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CNS)(H)	111.3420	0.523	2	111.3420	0.274	2	112.5688	7.706	25	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CSnC)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CSnC)(H)	114.9115	3.102	2	114.9115	9.623	2	112.5688	7.706	25	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)(O)	113.8310	0.000	1	113.8310	0.000	1	113.6748	1.006	4	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(CCH)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(CCH)(O)	113.6227	1.222	3	113.6227	1.493	3	113.6748	1.006	4	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:H-1:	C(CH3)(CHN)(H)2	C(CCHH)(H)3	C(CCHH)(NPtO)(H)	C(CH3)(CHN)(H)2	C(CCHH)(H)3	C(CCHH)(NPtO)(H)	111.9690	3.312	2	111.9690	10.970	2	111.9690	10.970	2	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NCC)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NCC)(O)	112.4642	3.321	12	112.4642	11.031	12	113.0724	4.596	43	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NCH)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NCH)(O)	113.2327	1.903	14	113.2327	3.620	14	113.0724	4.596	43	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NCN)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NCN)(O)	113.5050	0.000	1	113.5050	0.000	1	113.0724	4.596	43	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NHH)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NHH)(O)	115.4720	0.000	1	115.4720	0.000	1	113.0724	4.596	43	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NHN)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NHN)(O)	113.3155	1.048	11	113.3155	1.099	11	113.0724	4.596	43	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NHO)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NHO)(O)	112.6977	0.824	3	112.6977	0.679	3	113.0724	4.596	43	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NHS)(O)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NHS)(O)	113.7460	0.000	1	113.7460	0.000	1	113.0724	4.596	43	112.7772	5.572	90	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:C-3:O-2:	C(CF3)(CCO)(F)2	C(CCFF)(F)3	C(CCFF)(CCH)(OH)	C(CF3)(CCO)(F)2	C(CCFF)(F)3	C(CCFF)(CCH)(OH)	115.0670	0.000	1	115.0670	0.000	1	115.0670	0.000	1	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C-4:N-3:O-2:	C(CClHH)(CNO)(H)2	C(CCHH)(Cl)(H)2	C(CCHH)(NHH)(OSn)	C(CClHH)(CNO)(H)2	C(CCHH)(Cl)(H)2	C(CCHH)(NHH)(OSn)	113.0270	0.000	1	113.0270	0.000	1	113.0270	0.000	1	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-2:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CCH)(CC)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CCH)(CC)	115.8340	0.000	1	115.8340	0.000	1	115.8340	0.000	1	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CCH)(NC)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CCH)(NC)	114.6105	0.549	2	114.6105	0.302	2	114.1305	1.943	4	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CCN)(NMo)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CCN)(NMo)	115.1680	0.000	1	115.1680	0.000	1	114.1305	1.943	4	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CCN)(NN)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CCN)(NN)	112.1330	0.000	1	112.1330	0.000	1	114.1305	1.943	4	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(CCH)(OIr)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(CCH)(OIr)	106.4680	0.000	1	106.4680	0.000	1	109.9660	24.472	2	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(CCH)(ORh)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(CCH)(ORh)	113.4640	0.000	1	113.4640	0.000	1	109.9660	24.472	2	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:N-2:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(NC)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(NC)	113.1740	2.524	9	113.1740	6.372	9	112.9205	4.507	13	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:N-2:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(NP)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(NP)	112.6013	0.484	3	112.6013	0.234	3	112.9205	4.507	13	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:N-2:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(NS)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(NS)	111.5970	0.000	1	111.5970	0.000	1	112.9205	4.507	13	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-2:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NCC)(OH)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NCC)(OH)	112.1950	0.000	1	112.1950	0.000	1	112.2052	5.615	26	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-2:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(OC)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(OC)	111.9887	0.451	4	111.9887	0.203	4	112.2052	5.615	26	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-2:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(OH)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(OH)	111.8035	0.439	2	111.8035	0.193	2	112.2052	5.615	26	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-2:	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(ON)	C(CH3)(CNO)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(ON)	112.2936	2.778	19	112.2936	7.718	19	112.2052	5.615	26	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:S-2:	C(CH3)(CNS)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(SC)	C(CH3)(CNS)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(SC)	116.0958	2.347	4	116.0958	5.507	4	116.0958	5.507	4	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-3:O-2:	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(ORu2)(ORu)	C(CH3)(COO)(H)2	C(CCHH)(H)3	C(CCHH)(ORu2)(ORu)	109.3260	0.000	1	109.3260	0.000	1	109.3260	0.000	1	112.8187	6.610	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CAlC)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CAlC)(CCC)	112.8239	1.160	7	112.8239	1.345	7	113.0599	2.899	25	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CBC)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CBC)(CCC)	113.6590	0.000	1	113.6590	0.000	1	113.0599	2.899	25	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)(CCH)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)(CCH)	113.4797	2.721	3	113.4797	7.401	3	113.0599	2.899	25	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)(CCO)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)(CCO)	112.9310	0.000	1	112.9310	0.000	1	113.0599	2.899	25	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)2	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)2	111.3160	0.000	1	111.3160	0.000	1	113.0599	2.899	25	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CFeO)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CFeO)(CCC)	112.3340	0.000	1	112.3340	0.000	1	113.0599	2.899	25	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CHH)(CNO)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CHH)(CNO)	115.9960	0.139	2	115.9960	0.019	2	113.0599	2.899	25	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CSnC)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CSnC)(CCC)	112.1907	1.807	6	112.1907	3.264	6	113.0599	2.899	25	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CZnC)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CZnC)(CCC)	113.6387	1.166	3	113.6387	1.360	3	113.0599	2.899	25	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:N-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)(NHH)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CCC)(NHH)	112.8650	0.000	1	112.8650	0.000	1	112.5260	0.230	2	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:N-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CRhC)(NBC)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CRhC)(NBC)	112.1870	0.000	1	112.1870	0.000	1	112.5260	0.230	2	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:C-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NCoC)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NCoC)(CCN)	110.1605	0.240	2	110.1605	0.057	2	112.3172	1.732	31	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:C-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NCoO)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NCoO)(CCN)	111.9660	0.045	2	111.9660	0.002	2	112.3172	1.732	31	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:C-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NCuN)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NCuN)(CCN)	111.8430	1.373	3	111.8430	1.885	3	112.3172	1.732	31	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:C-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NFeO)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NFeO)(CCN)	111.9903	1.050	9	111.9903	1.103	9	112.3172	1.732	31	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:C-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NNiC)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NNiC)(CCN)	112.6470	0.000	1	112.6470	0.000	1	112.3172	1.732	31	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:C-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NNiO)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NNiO)(CCN)	112.8178	1.352	11	112.8178	1.828	11	112.3172	1.732	31	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:C-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NNiO)(CCO)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NNiO)(CCO)	112.1400	0.000	1	112.1400	0.000	1	112.3172	1.732	31	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:C-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NPdH)(CCC)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(NPdH)(CCC)	114.1780	0.180	2	114.1780	0.032	2	112.3172	1.732	31	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:N-3:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NHH)2	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NHH)2	110.4520	0.000	1	110.4520	0.000	1	112.3235	2.956	15	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:N-3:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(NCH)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(NCH)	112.4519	2.047	9	112.4519	4.189	9	112.3235	2.956	15	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:N-3:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(NHH)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NPtH)(NHH)	112.6700	1.369	3	112.6700	1.873	3	112.3235	2.956	15	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:N-3:	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NZnO)(NHH)	C(CH3)(CNN)(H)2	C(CCHH)(H)3	C(CCHH)(NZnO)(NHH)	112.1615	0.247	2	112.1615	0.061	2	112.3235	2.956	15	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:O-3:C-3:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(OCa2)(CCH)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(OCa2)(CCH)	117.4860	0.000	1	117.4860	0.000	1	117.4860	0.000	1	112.6449	2.682	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:3:4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	P-4:C-3:C-4:	C(CH3)(CCP)(H)2	C(CCHH)(H)3	C(PC[6a]2N)(CC[6a]Al)(CCHH)	C(CH3)(CCP)(H)2	C(CCHH)(H)3	C(PC[6a]2N)(CC[6a]Al)(CCHH)	113.5620	0.000	1	113.5620	0.000	1	113.5620	0.000	1	113.5620	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CHHO)(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)(CHHO)(H)	113.5580	0.000	1	113.5580	0.000	1	114.3773	0.853	4	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:H-1:	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)2(H)	C(CH3)(CCH)(H)2	C(CCHH)(H)3	C(CCHH)2(H)	114.6503	0.912	3	114.6503	0.832	3	114.3773	0.853	4	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCCH)(CCHH)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCCH)(CCHH)(O)	114.6188	1.304	4	114.6188	1.702	4	114.4277	3.696	44	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCCO)(CCHH)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCCO)(CCHH)(O)	112.9605	0.035	2	112.9605	0.001	2	114.4277	3.696	44	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(CC3)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(CC3)(O)	113.7220	0.000	2	113.7220	0.000	2	114.4277	3.696	44	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(CH3)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)(CH3)(O)	114.2651	1.835	12	114.2651	3.367	12	114.4277	3.696	44	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)2(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)2(O)	114.5044	2.228	18	114.5044	4.963	18	114.4277	3.696	44	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[5]CH)(CCHH)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[5]CH)(CCHH)(O)	118.9990	0.000	1	118.9990	0.000	1	114.4277	3.696	44	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[5]HH)(CCHH)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[5]HH)(CCHH)(O)	114.6190	0.000	1	114.6190	0.000	1	114.4277	3.696	44	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[6]CH)(CCHH)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[6]CH)(CCHH)(O)	114.4890	0.000	1	114.4890	0.000	1	114.4277	3.696	44	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[6]HH)(CCHH)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[6]HH)(CCHH)(O)	115.8990	0.000	1	115.8990	0.000	1	114.4277	3.696	44	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[6a]2C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[6a]2C)(CCHH)(O)	114.1100	0.000	1	114.1100	0.000	1	114.4277	3.696	44	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[6a]2C[5])(CCHH)(O)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CC[6a]2C[5])(CCHH)(O)	112.6030	0.000	1	112.6030	0.000	1	114.4277	3.696	44	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	P-4:C-4:H-1:	C(CH3)(CHP)(H)2	C(CCHH)(H)3	C(PC[6a]3)(CCHH)(H)	C(CH3)(CHP)(H)2	C(CCHH)(H)3	C(PC[6a]3)(CCHH)(H)	112.1470	0.000	1	112.1470	0.000	1	112.1470	0.000	1	114.3771	3.470	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-2:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)2(CC)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)2(CC)	116.4087	0.452	3	116.4087	0.204	3	116.2340	0.258	4	113.6612	15.518	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-2:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]2C)(CCHH)(CC)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]2C)(CCHH)(CC)	115.7100	0.000	1	115.7100	0.000	1	116.2340	0.258	4	113.6612	15.518	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CH3)(NN)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CH3)(NN)	114.1973	2.185	7	114.1973	4.776	7	112.7093	23.008	14	113.6612	15.518	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CH3)(NO)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CH3)(NO)	108.7980	0.000	1	108.7980	0.000	1	112.7093	23.008	14	113.6612	15.518	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)2(NN)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)2(NN)	110.8247	8.546	4	110.8247	73.030	4	112.7093	23.008	14	113.6612	15.518	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CC[5]HH)(CCHH)(NN)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CC[5]HH)(CCHH)(NN)	114.9330	0.000	1	114.9330	0.000	1	112.7093	23.008	14	113.6612	15.518	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CC[6a]HH)(CCHH)(NN)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CC[6a]HH)(CCHH)(NN)	111.5190	0.000	1	111.5190	0.000	1	112.7093	23.008	14	113.6612	15.518	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-2:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)2(OIr)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)2(OIr)	114.4290	0.000	1	114.4290	0.000	1	114.4180	3.608	5	113.6612	15.518	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-2:	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)2(ORh)	C(CH3)(CCO)(H)2	C(CCHH)(H)3	C(CCHH)2(ORh)	114.4153	2.193	4	114.4153	4.811	4	114.4180	3.608	5	113.6612	15.518	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:P-4:C-2:	C(CH3)(CCP)(H)2	C(CCHH)(H)3	C(CCHH)(PC3)(CC)	C(CH3)(CCP)(H)2	C(CCHH)(H)3	C(CCHH)(PC3)(CC)	112.9130	0.000	1	112.9130	0.000	1	112.9130	0.000	1	113.6612	15.518	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CAl2C)(CCHH)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CAl2C)(CCHH)(CCC)	112.1810	0.000	1	112.1810	0.000	1	113.9485	4.772	20	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCCH)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCCH)(CCHH)(CHH)	116.8990	0.000	1	116.8990	0.000	1	113.9485	4.772	20	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CCHO)(CHH)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CCHO)(CHH)	116.0585	2.771	2	116.0585	7.679	2	113.9485	4.772	20	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CH3)(CCH)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CH3)(CCH)	113.0930	0.000	1	113.0930	0.000	1	113.9485	4.772	20	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CH3)(CHI)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CH3)(CHI)	113.2570	0.438	2	113.2570	0.192	2	113.9485	4.772	20	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)2(CCP)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)2(CCP)	113.0250	0.120	2	113.0250	0.014	2	113.9485	4.772	20	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[5]HH)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[5]HH)(CCHH)(CHH)	118.8720	0.000	1	118.8720	0.000	1	113.9485	4.772	20	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6]HO)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6]HO)(CCHH)(CHH)	116.1330	0.000	1	116.1330	0.000	1	113.9485	4.772	20	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]CH)(CCHH)(CNiC)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CC[6a]CH)(CCHH)(CNiC)	113.0585	1.807	2	113.0585	3.264	2	113.9485	4.772	20	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCu2C)(CCHH)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCu2C)(CCHH)(CCC)	113.3317	1.663	6	113.3317	2.765	6	113.9485	4.772	20	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CFe2S)(CCHH)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CFe2S)(CCHH)(CCC)	111.0030	0.000	1	111.0030	0.000	1	113.9485	4.772	20	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)2(NPtO)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)2(NPtO)	112.0410	1.166	4	112.0410	1.360	4	111.5238	1.487	6	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-3:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)2(NSS)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)2(NSS)	110.4895	0.381	2	110.4895	0.145	2	111.5238	1.487	6	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	P-4:C-4:C-3:	C(CH3)(CCP)(H)2	C(CCHH)(H)3	C(PC[5,6]RhN)(CCHH)(CSiC)	C(CH3)(CCP)(H)2	C(CCHH)(H)3	C(PC[5,6]RhN)(CCHH)(CSiC)	116.7180	0.000	1	116.7180	0.000	1	116.3750	0.235	2	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	P-4:C-4:C-3:	C(CH3)(CCP)(H)2	C(CCHH)(H)3	C(PCuCC)(CCHH)(CCC)	C(CH3)(CCP)(H)2	C(CCHH)(H)3	C(PCuCC)(CCHH)(CCC)	116.0320	0.000	1	116.0320	0.000	1	116.3750	0.235	2	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	S-4:C-4:C-3:	C(CH3)(CCS)(H)2	C(CCHH)(H)3	C(SC[6a]OO)(CCHH)(CCH)	C(CH3)(CCS)(H)2	C(CCHH)(H)3	C(SC[6a]OO)(CCHH)(CCH)	117.3790	0.000	1	117.3790	0.000	1	117.3790	0.000	1	113.7324	5.564	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-4:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CHHO)(CH3)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCHH)(CHHO)(CH3)	115.7500	0.000	1	115.7500	0.000	1	115.1778	0.712	5	114.5662	2.814	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-4:	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCu2C)(CCuCC)(CCHH)	C(CH3)(CCC)(H)2	C(CCHH)(H)3	C(CCu2C)(CCuCC)(CCHH)	115.0348	0.902	4	115.0348	0.813	4	115.1778	0.712	5	114.5662	2.814	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-4:	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CH3)(NH3)	C(CH3)(CCN)(H)2	C(CCHH)(H)3	C(CCHH)(CH3)(NH3)	111.5080	0.000	1	111.5080	0.000	1	111.5080	0.000	1	114.5662	2.814	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:S-2:H-1:H-1:	O-2:C-4:O-1:	C(CHHS)(COO)(H)2	C(CCHH)(SC)(H)2	C(OC[6a])(CCHH)(O)	C(CHHS)(COO)(H)2	C(CCHH)(SC)(H)2	C(OC[6a])(CCHH)(O)	114.2817	4.188	3	114.2817	17.540	3	114.2817	17.540	3	114.2817	17.540	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	2:4:3:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	S-2:C-4:C-3:	C(CHHO)(CCS)(H)2	C(CCHH)(OH)(H)2	C(SC[6a])(CCHH)(CCH)	C(CHHO)(CCS)(H)2	C(CCHH)(OH)(H)2	C(SC[6a])(CCHH)(CCH)	115.0060	0.000	1	115.0060	0.000	1	115.0060	0.000	1	115.0060	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	3:4:1:	C-4:C-3:F-1:H-1:	C-4:O-2:H-1:H-1:	C-3:C-4:H-1:	C(CHHO)(CCH)(F)(H)	C(CCFH)(OC)(H)2	C(CC[6a]H)(CCFH)(H)	C(CHHO)(CCH)(F)(H)	C(CCFH)(OC)(H)2	C(CC[6a]H)(CCFH)(H)	112.4218	0.939	5	112.4218	0.882	5	112.4218	0.882	5	112.3235	0.570	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-2:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NC)(H)2	C(NC[6a]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NC)(H)2	C(NC[6a]H)(CCHH)(O)	112.5960	0.000	1	112.5960	0.000	1	112.5960	0.000	1	112.3235	0.570	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-3:C-4:H-1:	C(CHHO)(CCH)(H)2	C(CCHH)(OC)(H)2	C(CC[6a]C)(CCHH)(H)	C(CHHO)(CCH)(H)2	C(CCHH)(OC)(H)2	C(CC[6a]C)(CCHH)(H)	112.9230	0.000	1	112.9230	0.000	1	112.6840	0.114	2	112.3235	0.570	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-3:C-4:H-1:	C(CHHO)(CCH)(H)2	C(CCHH)(OS)(H)2	C(CC[6a]C)(CCHH)(H)	C(CHHO)(CCH)(H)2	C(CCHH)(OS)(H)2	C(CC[6a]C)(CCHH)(H)	112.4450	0.000	1	112.4450	0.000	1	112.6840	0.114	2	112.3235	0.570	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	N-3:C-4:O-1:	C(CHHO)(CNO)(H)2	C(CCHH)(OC)(H)2	C(NC[6a]S)(CCHH)(O)	C(CHHO)(CNO)(H)2	C(CCHH)(OC)(H)2	C(NC[6a]S)(CCHH)(O)	111.5810	0.000	2	111.5810	0.000	2	111.5810	0.000	2	112.3235	0.570	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-3:C-4:S-2:	C(CHHO)(CCS)(H)2	C(CCHH)(OH)(H)2	C(CC[6a]H)(CCHH)(SC)	C(CHHO)(CCS)(H)2	C(CCHH)(OH)(H)2	C(CC[6a]H)(CCHH)(SC)	114.4075	0.470	2	114.4075	0.221	2	114.4075	0.221	2	114.4075	0.221	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:H-1:H-1:	C(CHHO)(CHH)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(H)2	C(CHHO)(CHH)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(H)2	107.1378	7.118	8	107.1378	50.666	8	107.1378	50.666	8	107.9845	50.785	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:O-1:O-1:	C(CHHO)(COO)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(O)2	C(CHHO)(COO)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(O)2	114.7580	0.000	1	114.7580	0.000	1	114.7580	0.000	1	107.9845	50.785	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-2:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CC)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CC)(H)2	C(CCHH)(OC)(O)	111.7340	0.758	2	111.7340	0.575	2	111.7340	0.575	2	112.8973	3.017	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(COO)(H)2	C(CCHH)(OO)(H)2	C(CCHH)(OO)(O)	C(CHHO)(COO)(H)2	C(CCHH)(OO)(H)2	C(CCHH)(OO)(O)	113.5410	0.000	1	113.5410	0.000	1	113.5410	0.000	1	112.8973	3.017	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(H)2	C(CCHH)(SC)(H)2	C(CCHH)(OC)(O)	C(CHHS)(COO)(H)2	C(CCHH)(SC)(H)2	C(CCHH)(OC)(O)	112.6851	1.891	15	112.6851	3.576	15	112.9268	3.486	19	112.8973	3.017	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(H)2	C(CCHH)(SC)(H)2	C(CCHH)(OH)(O)	C(CHHS)(COO)(H)2	C(CCHH)(SC)(H)2	C(CCHH)(OH)(O)	111.6550	0.000	1	111.6550	0.000	1	112.9268	3.486	19	112.8973	3.017	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(H)2	C(CCHH)(SFe)(H)2	C(CCHH)(OC)(O)	C(CHHS)(COO)(H)2	C(CCHH)(SFe)(H)2	C(CCHH)(OC)(O)	114.4920	1.469	2	114.4920	2.159	2	112.9268	3.486	19	112.8973	3.017	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(H)2	C(CCHH)(SPt)(H)2	C(CCHH)(OPt)(O)	C(CHHS)(COO)(H)2	C(CCHH)(SPt)(H)2	C(CCHH)(OPt)(O)	114.6940	0.000	1	114.6940	0.000	1	112.9268	3.486	19	112.8973	3.017	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:Se-2:H-1:H-1:	C-4:O-2:O-1:	C(CSeHH)(COO)(H)2	C(CCHH)(SeC)(H)2	C(CCHH)(OH)(O)	C(CSeHH)(COO)(H)2	C(CCHH)(SeC)(H)2	C(CCHH)(OH)(O)	113.4585	1.517	2	113.4585	2.301	2	113.4585	2.301	2	112.8973	3.017	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-2:	C(CHHS)(COO)(H)2	C(CCHH)(SC)(H)2	C(CCHH)(OZn)2	C(CHHS)(COO)(H)2	C(CCHH)(SC)(H)2	C(CCHH)(OZn)2	108.0810	0.000	1	108.0810	0.000	1	108.0810	0.000	1	108.0810	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(F)(H)	C(CCFH)(OC)(H)2	C(CCFH)(CCH)(H)	C(CHHO)(CCH)(F)(H)	C(CCFH)(OC)(H)2	C(CCFH)(CCH)(H)	112.7045	0.071	2	112.7045	0.005	2	112.7045	0.005	2	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-2:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CC)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CC)(H)2	C(CCHH)(CCH)(H)	111.7582	0.471	5	111.7582	0.221	5	111.7582	0.221	5	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-2:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CC)(H)2	C(CCHH)(NCC)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CC)(H)2	C(CCHH)(NCC)(O)	112.0830	0.291	5	112.0830	0.085	5	112.0830	0.085	5	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NC)(H)2	C(CCHH)(CHH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NC)(H)2	C(CCHH)(CHH)(H)	115.1040	0.000	1	115.1040	0.000	1	115.1040	0.000	1	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NC)(H)2	C(CCHH)(NCH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NC)(H)2	C(CCHH)(NCH)(O)	111.7820	0.000	1	111.7820	0.000	1	111.7820	0.000	1	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(CCC)(H)	C(CHHO)(CCH)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(CCC)(H)	110.7650	0.000	1	110.7650	0.000	1	115.6097	25.116	12	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(CCH)(H)	112.8885	1.292	6	112.8885	1.670	6	115.6097	25.116	12	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(CHO)(H)	C(CHHO)(CCH)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(CHO)(H)	121.7340	3.603	4	121.7340	12.979	4	115.6097	25.116	12	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)2	C(CCHH)(OH)(H)2	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CCHH)(OH)(H)2	C(CCHH)(CCH)(H)	112.2840	0.000	1	112.2840	0.000	1	115.6097	25.116	12	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:O-1:	C(CHHO)(CCO)(H)2	C(CCHH)(OH)(H)2	C(CCHH)(CBrC)(O)	C(CHHO)(CCO)(H)2	C(CCHH)(OH)(H)2	C(CCHH)(CBrC)(O)	113.7140	0.197	2	113.7140	0.039	2	113.7140	0.039	2	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHS)(CCH)(H)2	C(CCHH)(SS)(H)2	C(CCHH)(CCH)(H)	C(CHHS)(CCH)(H)2	C(CCHH)(SS)(H)2	C(CCHH)(CCH)(H)	112.8800	0.882	2	112.8800	0.779	2	112.8800	0.779	2	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHS)(CNO)(H)2	C(CCHH)(SC)(H)2	C(CCHH)(NCH)(O)	C(CHHS)(CNO)(H)2	C(CCHH)(SC)(H)2	C(CCHH)(NCH)(O)	112.6007	1.456	3	112.6007	2.120	3	112.8382	1.207	5	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHS)(CNO)(H)2	C(CCHH)(SNi)(H)2	C(CCHH)(NNiC)(O)	C(CHHS)(CNO)(H)2	C(CCHH)(SNi)(H)2	C(CCHH)(NNiC)(O)	113.4820	0.000	1	113.4820	0.000	1	112.8382	1.207	5	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHS)(CNO)(H)2	C(CCHH)(SS)(H)2	C(CCHH)(NHN)(O)	C(CHHS)(CNO)(H)2	C(CCHH)(SS)(H)2	C(CCHH)(NHN)(O)	112.9070	0.000	1	112.9070	0.000	1	112.8382	1.207	5	113.6056	10.918	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:N-3:N-2:	C(CHHS)(CNN)(H)2	C(CCHH)(SC)(H)2	C(CCHH)(NHH)(NS)	C(CHHS)(CNN)(H)2	C(CCHH)(SC)(H)2	C(CCHH)(NHH)(NS)	112.0895	0.617	2	112.0895	0.381	2	112.0895	0.381	2	112.0895	0.381	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-2:H-1:H-1:	C-4:N-4:H-1:	C(CCHH)(CHN)(H)2	C(CCHH)(CH)(H)2	C(CCHH)(NC3)(H)	C(CCHH)(CHN)(H)2	C(CCHH)(CH)(H)2	C(CCHH)(NC3)(H)	111.1860	0.000	1	111.1860	0.000	1	111.1860	0.000	1	112.9887	5.026	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:H-1:	C(CHHO)(CCH)(H)2	C(CCHH)(OS)(H)2	C(CCHH)(CHHO)(H)	C(CHHO)(CCH)(H)2	C(CCHH)(OS)(H)2	C(CCHH)(CHHO)(H)	115.4990	0.000	1	115.4990	0.000	1	115.4990	0.000	1	112.9887	5.026	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:O-1:	C(CHHO)(CCO)(H)2	C(CCHH)(OH)(H)2	C(CCHH)2(O)	C(CHHO)(CCO)(H)2	C(CCHH)(OH)(H)2	C(CCHH)2(O)	112.2810	0.000	1	112.2810	0.000	1	112.2810	0.000	1	112.9887	5.026	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:C-3:	C(CHHO)(CCC)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(CCHO)(CHH)	C(CHHO)(CCC)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(CCHO)(CHH)	115.2220	0.000	1	115.2220	0.000	1	113.8505	3.886	6	113.2039	6.165	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:C-3:	C(CHHO)(CCC)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(CH3)(CCH)	C(CHHO)(CCC)(H)2	C(CCHH)(OC)(H)2	C(CCHH)(CH3)(CCH)	111.6350	0.000	1	111.6350	0.000	1	113.8505	3.886	6	113.2039	6.165	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:C-3:	C(CHHO)(CCC)(H)2	C(CCHH)(OC)(H)2	C(CCHH)2(CCH)	C(CHHO)(CCC)(H)2	C(CCHH)(OC)(H)2	C(CCHH)2(CCH)	116.7910	0.000	1	116.7910	0.000	1	113.8505	3.886	6	113.2039	6.165	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:C-3:	C(CHHO)(CCC)(H)2	C(CCHH)(OH)(H)2	C(CCHH)(CH3)(CCH)	C(CHHO)(CCC)(H)2	C(CCHH)(OH)(H)2	C(CCHH)(CH3)(CCH)	113.1517	1.124	3	113.1517	1.264	3	113.8505	3.886	6	113.2039	6.165	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:Si-4:C-3:	C(CHHO)(CSiC)(H)2	C(CCHH)(OH)(H)2	C(CCHH)(SiC3)(CCH)	C(CHHO)(CSiC)(H)2	C(CCHH)(OH)(H)2	C(CCHH)(SiC3)(CCH)	109.3240	0.000	1	109.3240	0.000	1	109.3240	0.000	1	113.2039	6.165	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:1:1:	4:4:4:	C-4:C-3:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:C-4:	C(CHHO)(CCC)(H)2	C(CCHH)(OP)(H)2	C(CCHH)(CH3)2	C(CHHO)(CCC)(H)2	C(CCHH)(OP)(H)2	C(CCHH)(CH3)2	119.1840	0.000	1	119.1840	0.000	1	119.1840	0.000	1	119.1840	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-2:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)(CC)(OH)(H)	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CC)(OH)(H)	C(CCHH)(CCC)(H)	113.2990	0.000	1	113.2990	0.000	1	113.2990	0.000	1	113.2990	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:O-2:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]HO)(COO)(H)2	C(C[5]C[5]O[5]H)(OC[6])(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[5]HO)(COO)(H)2	C(C[5]C[5]O[5]H)(OC[6])(CCHH)(H)	C(CCHH)(OC)(O)	112.4550	0.798	2	112.4550	0.636	2	112.4550	0.636	2	112.4550	0.636	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:2:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:O-2:C-4:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CBrCH)(OC[5])(CCHH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CBrCH)(OC[5])(CCHH)(H)	C(CCHH)(CCH)(H)	115.6890	0.000	1	115.6890	0.000	1	115.6890	0.000	1	115.6890	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCH)(H)2	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCH)(H)2	C(OC[6])(CCHH)(O)	110.7315	0.890	2	110.7315	0.793	2	112.8531	3.062	10	113.1637	3.451	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCO)(H)2	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCO)(H)2	C(OC[6])(CCHH)(O)	115.2070	0.000	1	115.2070	0.000	1	112.8531	3.062	10	113.1637	3.451	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(OC[6])(CCHH)(O)	113.3565	1.873	4	113.3565	3.510	4	112.8531	3.062	10	113.1637	3.451	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(OC[6a])(CCHH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(OC[6a])(CCHH)(O)	112.8117	0.580	3	112.8117	0.337	3	112.8531	3.062	10	113.1637	3.451	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N-2:C-4:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCC)(H)2	C(NC[6a])(CCHH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCC)(H)2	C(NC[6a])(CCHH)(O)	114.7165	2.149	2	114.7165	4.618	2	114.7165	4.618	2	113.1637	3.451	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:Cl-1:H-1:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(COO)(H)2	C(NC[6]H)(CClCH)(O)	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(COO)(H)2	C(NC[6]H)(CClCH)(O)	112.0750	0.000	1	112.0750	0.000	1	112.0750	0.000	1	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(H)2	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(H)2	C(CC[6]H)(CCHH)(H)	110.3265	1.625	8	110.3265	2.642	8	112.5576	7.658	21	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCHH)(H)	110.8010	0.000	1	110.8010	0.000	1	112.5576	7.658	21	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	113.6870	3.346	2	113.6870	11.196	2	112.5576	7.658	21	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CC[6]H)(CCHH)(H)	114.9603	2.489	3	114.9603	6.194	3	112.5576	7.658	21	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CC[6a]H)(CCHH)(H)	113.8630	0.628	2	113.8630	0.394	2	112.5576	7.658	21	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCO)(H)2	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCO)(H)2	C(CC[5]C)(CCHH)(H)	112.8080	3.933	2	112.8080	15.468	2	112.5576	7.658	21	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCO)(H)2	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCO)(H)2	C(CC[5]H)(CCHH)(H)	115.6880	0.000	1	115.6880	0.000	1	112.5576	7.658	21	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCO)(H)2	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCO)(H)2	C(CC[6a]H)(CCHH)(H)	116.9050	0.000	1	116.9050	0.000	1	112.5576	7.658	21	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(COO)(H)2	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(COO)(H)2	C(CC[6a]C)(CCHH)(H)	112.1060	0.000	1	112.1060	0.000	1	112.5576	7.658	21	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)2	C(CC[5]C)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)2	C(CC[5]C)(CCHH)(O)	111.7750	0.000	1	111.7750	0.000	1	110.8755	1.618	2	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)2	C(CC[6]H)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)2	C(CC[6]H)(CCHH)(O)	109.9760	0.000	1	109.9760	0.000	1	110.8755	1.618	2	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CCH)(H)2	C(NC[6]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CCH)(H)2	C(NC[6]H)(CCHH)(O)	111.0320	0.000	1	111.0320	0.000	1	112.5938	0.908	71	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CCH)(H)2	C(NC[6a]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CCH)(H)2	C(NC[6a]C)(CCHH)(O)	112.9660	0.000	1	112.9660	0.000	1	112.5938	0.908	71	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(NC[6]H)(CCHH)(O)	112.3460	0.000	1	112.3460	0.000	1	112.5938	0.908	71	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	113.2370	1.007	19	113.2370	1.015	19	112.5938	0.908	71	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(NC[5]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(NC[5]H)(CCHH)(O)	111.6520	0.000	1	111.6520	0.000	1	112.5938	0.908	71	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(NC[6a]C[6])(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(NC[6a]C[6])(CCHH)(O)	111.1590	0.000	1	111.1590	0.000	1	112.5938	0.908	71	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(NC[6a]H)(CCHH)(O)	112.4150	0.812	47	112.4150	0.660	47	112.5938	0.908	71	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-3:C-4:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NCC)(H)2	C(CC[5]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NCC)(H)2	C(CC[5]H)(CCHH)(H)	114.4040	0.000	1	114.4040	0.000	1	112.2227	2.118	4	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-3:C-4:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NCC)(H)2	C(CC[6a]2)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NCC)(H)2	C(CC[6a]2)(CCHH)(H)	111.4640	0.000	1	111.4640	0.000	1	112.2227	2.118	4	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-3:C-4:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NCH)(H)2	C(CC[6a]2)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NCH)(H)2	C(CC[6a]2)(CCHH)(H)	111.4500	0.000	1	111.4500	0.000	1	112.2227	2.118	4	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-3:C-4:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NCS)(H)2	C(CC[6a]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NCS)(H)2	C(CC[6a]H)(CCHH)(H)	111.5730	0.000	1	111.5730	0.000	1	112.2227	2.118	4	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCC)(H)2	C(NC[6a]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCC)(H)2	C(NC[6a]H)(CCHH)(O)	112.5539	1.831	8	112.5539	3.353	8	112.6324	2.151	14	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(H)2	C(NC[5a]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(H)2	C(NC[5a]H)(CCHH)(O)	113.0570	1.215	2	113.0570	1.476	2	112.6324	2.151	14	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(H)2	C(NC[6]C)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(H)2	C(NC[6]C)(CCHH)(O)	113.2530	0.000	1	113.2530	0.000	1	112.6324	2.151	14	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(H)2	C(NC[6a]H)(CCHH)(O)	112.3517	0.998	3	112.3517	0.995	3	112.6324	2.151	14	112.5437	2.314	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CC[6]H)(CCHH)(COO)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CC[6]H)(CCHH)(COO)	115.2165	0.453	2	115.2165	0.205	2	114.7067	0.883	3	114.7067	0.883	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CC[6a]O)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CC[6a]O)(CCHH)(CCH)	113.6870	0.000	1	113.6870	0.000	1	114.7067	0.883	3	114.7067	0.883	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CC[5]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CC[5]H)(CCHH)(CH3)	107.5640	0.000	1	107.5640	0.000	1	111.7674	6.656	9	111.7674	6.656	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CC[6]H)(CCHH)(CH3)	112.8967	0.484	3	112.8967	0.234	3	111.7674	6.656	9	111.7674	6.656	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CC[6a]H)(CCHH)2	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CC[6a]H)(CCHH)2	107.5800	0.000	1	107.5800	0.000	1	111.7674	6.656	9	111.7674	6.656	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCO)(H)2	C(CC[5]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(CCHH)(CCO)(H)2	C(CC[5]H)(CCHH)(CH3)	113.9425	1.988	2	113.9425	3.951	2	111.7674	6.656	9	111.7674	6.656	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCO)(H)2	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(CCHH)(CCO)(H)2	C(CC[6]H)(CCHH)(CH3)	112.0940	0.352	2	112.0940	0.124	2	111.7674	6.656	9	111.7674	6.656	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:Br-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(Br)(H)	C(CBrCH)(COO)(H)2	C(CBrCH)(O)2	C(CCHH)(COO)(Br)(H)	C(CBrCH)(COO)(H)2	C(CBrCH)(O)2	114.6233	0.550	3	114.6233	0.302	3	114.6233	0.302	3	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:Cl-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(Cl)(H)	C(CClCH)(COO)(H)2	C(CClCH)(O)2	C(CCHH)(COO)(Cl)(H)	C(CClCH)(COO)(H)2	C(CClCH)(O)2	113.7900	0.008	2	113.7900	0.000	2	113.7900	0.000	2	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:O-1:O-1:	C(CCFF)(COO)(F)2	C(CCFF)(COO)(F)2	C(CCFF)(O)2	C(CCFF)(COO)(F)2	C(CCFF)(COO)(F)2	C(CCFF)(O)2	114.7884	2.466	7	114.7884	6.084	7	114.7884	6.084	7	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C(CCHH)(CHH)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)(H)2	108.4391	9.699	15	108.4391	94.078	15	109.4742	77.799	19	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C(CCHH)(CHH)(H)2	C(CCHH)(CHN)(H)2	C(CCHH)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)(CHN)(H)2	C(CCHH)(H)2	114.3730	1.628	2	114.3730	2.650	2	109.4742	77.799	19	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:H-1:H-1:	C(CCHH)(CHH)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(H)2	112.3380	0.413	2	112.3380	0.171	2	109.4742	77.799	19	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(O)2	C(CCHH)(COO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(O)2	113.5340	0.000	1	113.5340	0.000	1	114.2674	4.308	105	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)(O)2	C(CCHH)(COO)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)(O)2	115.1695	0.149	2	115.1695	0.022	2	114.2674	4.308	105	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(O)2	C(CCHH)(COO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(O)2	113.2020	2.498	3	113.2020	6.238	3	114.2674	4.308	105	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(O)2	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(O)2	114.2889	2.095	99	114.2889	4.387	99	114.2674	4.308	105	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:H-1:H-1:	C(CHHN)(CHH)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(H)2	C(CHHN)(CHH)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(H)2	103.9250	0.000	1	103.9250	0.000	1	104.9175	1.970	2	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:H-1:H-1:	C(CHHN)(CHH)(H)2	C(CCHH)(NCoC)(H)2	C(CCHH)(H)2	C(CHHN)(CHH)(H)2	C(CCHH)(NCoC)(H)2	C(CCHH)(H)2	105.9100	0.000	1	105.9100	0.000	1	104.9175	1.970	2	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:O-1:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(O)2	C(CHHN)(COO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(O)2	115.6130	0.000	1	115.6130	0.000	1	112.8455	15.318	2	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:O-1:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(O)2	C(CHHN)(COO)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(O)2	110.0780	0.000	1	110.0780	0.000	1	112.8455	15.318	2	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:O-1:O-1:	C(CHHS)(COO)(H)2	C(CCHH)(SCC)(H)2	C(CCHH)(O)2	C(CHHS)(COO)(H)2	C(CCHH)(SCC)(H)2	C(CCHH)(O)2	111.4650	0.000	1	111.4650	0.000	1	111.4650	0.000	1	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:1:1:	C-4:C-3:H-1:O-1:	C-4:C-3:H-1:O-1:	C-4:O-1:O-1:	C(CCHO)(COO)(H)(O)	C(CCHO)(COO)(H)(O)	C(CCHO)(O)2	C(CCHO)(COO)(H)(O)	C(CCHO)(COO)(H)(O)	C(CCHO)(O)2	110.8024	1.915	7	110.8024	3.668	7	110.8024	3.668	7	113.3491	17.075	148	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C-4:O-2:O-1:	C(CBrCH)(COO)(Br)(H)	C(CBrCH)(COO)(Br)(H)	C(CBrCH)(OH)(O)	C(CBrCH)(COO)(Br)(H)	C(CBrCH)(COO)(Br)(H)	C(CBrCH)(OH)(O)	111.8600	1.173	4	111.8600	1.376	4	111.8600	1.376	4	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:Br-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(Br)(H)	C(CBrCH)(COO)(H)2	C(CBrCH)(OH)(O)	C(CCHH)(COO)(Br)(H)	C(CBrCH)(COO)(H)2	C(CBrCH)(OH)(O)	113.1040	0.000	1	113.1040	0.000	1	113.1040	0.000	1	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:Cl-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(COO)(H)2	C(CClCH)(NC[6])(O)	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(COO)(H)2	C(CClCH)(NC[6])(O)	109.0300	0.000	1	109.0300	0.000	1	109.0300	0.000	1	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:Cl-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(Cl)(H)	C(CClCH)(COO)(H)2	C(CClCH)(OH)(O)	C(CCHH)(COO)(Cl)(H)	C(CClCH)(COO)(H)2	C(CClCH)(OH)(O)	112.5870	0.000	1	112.5870	0.000	1	112.5870	0.000	1	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:O-2:O-1:	C(CCFF)(COO)(F)2	C(CCFF)(COO)(F)2	C(CCFF)(OH)(O)	C(CCFF)(COO)(F)2	C(CCFF)(COO)(F)2	C(CCFF)(OH)(O)	113.1068	0.504	5	113.1068	0.254	5	114.0249	1.855	9	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:O-2:O-1:	C(CCFF)(COO)(F)2	C(CCFF)(COO)(F)2	C(CCFF)(ORu)(O)	C(CCFF)(COO)(F)2	C(CCFF)(COO)(F)2	C(CCFF)(ORu)(O)	115.1725	1.203	4	115.1725	1.446	4	114.0249	1.855	9	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(F)2	C(CCFF)(CCC)(H)2	C(CCFF)(OC)(O)	C(CCHH)(COO)(F)2	C(CCFF)(CCC)(H)2	C(CCFF)(OC)(O)	116.0920	1.258	3	116.0920	1.582	3	116.0920	1.582	3	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:Br-1:H-1:	C-4:O-2:O-1:	C(CBrCH)(COO)(H)2	C(CCHH)(COO)(Br)(H)	C(CCHH)(OH)(O)	C(CBrCH)(COO)(H)2	C(CCHH)(COO)(Br)(H)	C(CCHH)(OH)(O)	112.8400	0.422	4	112.8400	0.178	4	112.8400	0.178	4	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:Cl-1:H-1:	C-4:O-2:O-1:	C(CClCH)(COO)(H)2	C(CCHH)(CNO)(Cl)(H)	C(CCHH)(OH)(O)	C(CClCH)(COO)(H)2	C(CCHH)(CNO)(Cl)(H)	C(CCHH)(OH)(O)	111.6300	1.202	2	111.6300	1.445	2	112.4544	1.100	5	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:Cl-1:H-1:	C-4:O-2:O-1:	C(CClCH)(COO)(H)2	C(CCHH)(COO)(Cl)(H)	C(CCHH)(OH)(O)	C(CClCH)(COO)(H)2	C(CCHH)(COO)(Cl)(H)	C(CCHH)(OH)(O)	113.0040	0.587	3	113.0040	0.344	3	112.4544	1.100	5	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-2:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CIrC)(H)2	C(CCHH)(CC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CIrC)(H)2	C(CCHH)(CC)(H)	121.3980	0.000	1	121.3980	0.000	1	121.3980	0.000	1	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-2:S-1:	C(CCHH)(CNS)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NC)(S)	C(CCHH)(CNS)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NC)(S)	113.7040	0.000	1	113.7040	0.000	1	113.7040	0.000	1	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(OC)(O)	113.1170	0.000	1	113.1170	0.000	1	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(OC)(O)	110.9774	2.325	19	110.9774	5.407	19	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(OH)(O)	114.1475	0.121	2	114.1475	0.015	2	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCN)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCN)(H)2	C(CCHH)(OC)(O)	112.0520	0.000	1	112.0520	0.000	1	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCN)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCN)(H)2	C(CCHH)(OH)(O)	112.6070	1.170	7	112.6070	1.369	7	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(OC)(O)	112.2803	0.744	3	112.2803	0.553	3	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(OH)(O)	112.5796	1.799	10	112.5796	3.238	10	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(OC)(O)	113.1440	1.229	7	113.1440	1.510	7	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(OH)(O)	113.2907	1.061	53	113.2907	1.126	53	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(OSn)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(OSn)(O)	114.3800	0.000	1	114.3800	0.000	1	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CNS)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CNS)(H)2	C(CCHH)(OC)(O)	111.9240	0.000	1	111.9240	0.000	1	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(OC)(O)	113.1190	1.743	20	113.1190	3.037	20	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(OCu)(O)	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(OCu)(O)	116.1073	1.838	3	116.1073	3.379	3	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(OH)(O)	113.5052	1.371	199	113.5052	1.881	199	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(ON)(O)	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(ON)(O)	112.6670	0.000	1	112.6670	0.000	1	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(ONi)(O)	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(ONi)(O)	117.1250	0.000	1	117.1250	0.000	1	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(OPt)(O)	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(OPt)(O)	112.9960	1.945	6	112.9960	3.783	6	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(OSn)(O)	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(OSn)(O)	114.5070	0.000	1	114.5070	0.000	1	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(OZn)(O)	C(CCHH)(COO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(OZn)(O)	113.8107	1.172	3	113.8107	1.374	3	113.2672	2.463	339	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:N-2:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(NC)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(NC)(O)	109.8300	0.000	1	109.8300	0.000	1	109.8300	0.000	1	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(OC)(O)	112.4420	3.526	2	112.4420	12.430	2	113.1652	1.900	39	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(OC)(O)	112.9864	1.326	15	112.9864	1.757	15	113.1652	1.900	39	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(OH)(O)	C(CHHN)(COO)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(OH)(O)	113.3299	1.059	17	113.3299	1.121	17	113.1652	1.900	39	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCS)(H)2	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	C(CCHH)(NCS)(H)2	C(CCHH)(OC)(O)	112.0730	0.000	1	112.0730	0.000	1	113.1652	1.900	39	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCoC)(H)2	C(CCHH)(OCo)(O)	C(CHHN)(COO)(H)2	C(CCHH)(NCoC)(H)2	C(CCHH)(OCo)(O)	111.0630	0.000	1	111.0630	0.000	1	113.1652	1.900	39	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCuC)(H)2	C(CCHH)(OCu)(O)	C(CHHN)(COO)(H)2	C(CCHH)(NCuC)(H)2	C(CCHH)(OCu)(O)	114.6730	1.182	3	114.6730	1.398	3	113.1652	1.900	39	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(H)2	C(CCHH)(SFe2)(H)2	C(CCHH)(OH)(O)	C(CHHS)(COO)(H)2	C(CCHH)(SFe2)(H)2	C(CCHH)(OH)(O)	111.6055	1.614	2	111.6055	2.606	2	111.6055	2.606	2	113.2590	2.629	411	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:2:	C-4:C-3:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:O-2:O-2:	C(CCFF)(COO)(F)2	C(CCFF)(COO)(F)2	C(CCFF)(ORu)2	C(CCFF)(COO)(F)2	C(CCFF)(COO)(F)2	C(CCFF)(ORu)2	115.1135	1.742	2	115.1135	3.033	2	115.1135	3.033	2	114.7127	1.999	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-2:	C(CHHN)(COO)(H)2	C(CCHH)(NCoC)(H)2	C(CCHH)(OCo)2	C(CHHN)(COO)(H)2	C(CCHH)(NCoC)(H)2	C(CCHH)(OCo)2	113.9110	0.000	1	113.9110	0.000	1	113.9110	0.000	1	114.7127	1.999	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C-4:C-3:H-1:	C(CBrCH)(CCH)(Br)(H)	C(CBrCH)(CCO)(Br)(H)	C(CBrCH)(CCC)(H)	C(CBrCH)(CCH)(Br)(H)	C(CBrCH)(CCO)(Br)(H)	C(CBrCH)(CCC)(H)	107.9970	0.000	1	107.9970	0.000	1	107.9970	0.000	1	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:Cl-1:Cl-1:	C-4:C-3:Cl-1:Cl-1:	C-4:C-3:Cl-1:	C(CCl2C)(CClC)(Cl)2	C(CCl2C)(CClC)(Cl)2	C(CCl2C)(CCl2)(Cl)	C(CCl2C)(CClC)(Cl)2	C(CCl2C)(CClC)(Cl)2	C(CCl2C)(CCl2)(Cl)	113.0520	0.028	2	113.0520	0.001	2	113.0520	0.001	2	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:C-3:H-1:	C(CCFF)(CCH)(F)2	C(CCFF)(CCH)(F)2	C(CCFF)(CCO)(H)	C(CCFF)(CCH)(F)2	C(CCFF)(CCH)(F)2	C(CCFF)(CCO)(H)	117.4195	0.230	4	117.4195	0.053	4	117.4195	0.053	4	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:Br-1:	C(CCHH)(CBrC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(Br)	C(CCHH)(CBrC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(Br)	116.5670	0.000	1	116.5670	0.000	1	116.5670	0.000	1	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CBrC)(H)2	C(CCHH)(CBrC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CBrC)(H)2	C(CCHH)(CBrC)(H)	113.7210	0.000	1	113.7210	0.000	1	112.7142	7.729	108	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	112.2566	2.094	42	112.2566	4.384	42	112.7142	7.729	108	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)	114.8897	2.679	4	114.8897	7.177	4	112.7142	7.729	108	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(H)	114.2613	3.487	3	114.2613	12.161	3	112.7142	7.729	108	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)	114.2211	4.956	18	114.2211	24.559	18	112.7142	7.729	108	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)	111.3030	0.000	1	111.3030	0.000	1	112.7142	7.729	108	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CHH)(H)	114.7645	0.795	2	114.7645	0.633	2	112.7142	7.729	108	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(CCH)(H)	112.1926	1.111	14	112.1926	1.234	14	112.7142	7.729	108	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(CHH)(H)	115.4480	0.000	1	115.4480	0.000	1	112.7142	7.729	108	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(CCC)(H)	112.4570	0.000	1	112.4570	0.000	1	112.7142	7.729	108	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(CCH)(H)	111.7564	1.572	21	111.7564	2.471	21	112.7142	7.729	108	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(O)	112.5570	0.000	1	112.5570	0.000	1	114.1629	0.787	7	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(O)	114.5795	0.264	2	114.5795	0.070	2	114.1629	0.787	7	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(COO)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(COO)(O)	114.3560	0.725	4	114.3560	0.526	4	114.1629	0.787	7	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(NCC)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(NCC)(O)	112.0390	2.008	4	112.0390	4.033	4	112.3671	2.100	35	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(NCH)(O)	111.7813	1.866	9	111.7813	3.482	9	112.3671	2.100	35	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NCH)(O)	113.5717	1.532	3	113.5717	2.348	3	112.3671	2.100	35	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NCO)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NCO)(O)	111.9430	0.000	1	111.9430	0.000	1	112.3671	2.100	35	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NHH)(O)	113.8290	0.000	1	113.8290	0.000	1	112.3671	2.100	35	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NHS)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NHS)(O)	112.5715	0.617	2	112.5715	0.381	2	112.3671	2.100	35	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NCC)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NCC)(O)	113.7640	0.000	1	113.7640	0.000	1	112.3671	2.100	35	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NCH)(O)	111.4758	0.713	4	111.4758	0.508	4	112.3671	2.100	35	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NHH)(O)	113.3752	0.965	4	113.3752	0.931	4	112.3671	2.100	35	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NHN)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NHN)(O)	112.6395	0.647	4	112.6395	0.419	4	112.3671	2.100	35	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NHO)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NHO)(O)	111.5750	0.000	1	111.5750	0.000	1	112.3671	2.100	35	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NHS)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NHS)(O)	111.7290	0.000	1	111.7290	0.000	1	112.3671	2.100	35	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(CCH)(H)	114.0015	2.082	4	114.0015	4.337	4	113.5271	2.875	10	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(CHH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(CHH)(H)	111.0800	0.000	1	111.0800	0.000	1	113.5271	2.875	10	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(CCH)(H)	114.0310	1.362	2	114.0310	1.855	2	113.5271	2.875	10	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NCoC)(H)2	C(CCHH)(CHH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NCoC)(H)2	C(CCHH)(CHH)(H)	114.9120	0.000	1	114.9120	0.000	1	113.5271	2.875	10	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NPdC)(H)2	C(CCHH)(CHH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NPdC)(H)2	C(CCHH)(CHH)(H)	112.6055	0.042	2	112.6055	0.002	2	113.5271	2.875	10	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:	C(CHHN)(CHN)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)	C(CHHN)(CHN)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)	105.5190	0.000	1	105.5190	0.000	1	110.2390	44.557	2	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:	C(CHHN)(CHN)(H)2	C(CCHH)(NCuC)(H)2	C(CCHH)(NCuC)(H)	C(CHHN)(CHN)(H)2	C(CCHH)(NCuC)(H)2	C(CCHH)(NCuC)(H)	114.9590	0.000	1	114.9590	0.000	1	110.2390	44.557	2	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	111.9833	1.199	3	111.9833	1.437	3	112.6624	9.483	25	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCH)(O)	114.8047	3.706	4	114.8047	13.737	4	112.6624	9.483	25	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(NHH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(NHH)(O)	111.1915	0.626	2	111.1915	0.392	2	112.6624	9.483	25	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(NCH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(NCH)(O)	112.5907	3.021	9	112.5907	9.125	9	112.6624	9.483	25	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(NHH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCH)(H)2	C(CCHH)(NHH)(O)	110.1220	0.000	1	110.1220	0.000	1	112.6624	9.483	25	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCN)(H)2	C(CCHH)(NCH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCN)(H)2	C(CCHH)(NCH)(O)	114.8117	4.619	3	114.8117	21.340	3	112.6624	9.483	25	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCO)(H)2	C(CCHH)(NHH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCO)(H)2	C(CCHH)(NHH)(O)	109.2950	0.560	2	109.2950	0.314	2	112.6624	9.483	25	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NHS)(H)2	C(CCHH)(NHH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NHS)(H)2	C(CCHH)(NHH)(O)	112.5450	0.000	1	112.5450	0.000	1	112.6624	9.483	25	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:N-3:O-1:	C(CHHS)(CNO)(H)2	C(CCHH)(SNi2)(H)2	C(CCHH)(NNiC)(O)	C(CHHS)(CNO)(H)2	C(CCHH)(SNi2)(H)2	C(CCHH)(NNiC)(O)	114.1517	1.885	4	114.1517	3.554	4	114.1517	3.554	4	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:S-3:H-1:	C(CHHS)(CHS)(H)2	C(CCHH)(SRu2)(H)2	C(CCHH)(SRu2)(H)	C(CHHS)(CHS)(H)2	C(CCHH)(SRu2)(H)2	C(CCHH)(SRu2)(H)	115.1100	0.000	1	115.1100	0.000	1	115.1100	0.000	1	112.8475	6.966	200	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CHH)(CC)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CHH)(CC)	113.2500	0.000	1	113.2500	0.000	1	113.2500	0.000	1	112.9628	2.018	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(COO)(NN)	C(CCHH)(CCN)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(COO)(NN)	113.4285	0.482	2	113.4285	0.232	2	113.4285	0.232	2	112.9628	2.018	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(OIr)	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(OIr)	111.0240	0.000	1	111.0240	0.000	1	111.0240	0.000	1	112.9628	2.018	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NCO)(OFe)	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NCO)(OFe)	112.2630	0.272	2	112.2630	0.074	2	113.0529	2.519	8	112.9628	2.018	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NHN)(OFe)	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NHN)(OFe)	111.4435	1.785	2	111.4435	3.188	2	113.0529	2.519	8	112.9628	2.018	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NHN)(ONi)	C(CCHH)(CNO)(H)2	C(CCHH)(CNO)(H)2	C(CCHH)(NHN)(ONi)	114.2525	0.853	4	114.2525	0.728	4	113.0529	2.519	8	112.9628	2.018	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-3:F-1:F-1:	C-4:C-3:C-3:	C(CCFF)(CCC)(H)2	C(CCHH)(COO)(F)2	C(CCHH)(CHN)(COO)	C(CCFF)(CCC)(H)2	C(CCHH)(COO)(F)2	C(CCHH)(CHN)(COO)	113.6940	0.412	3	113.6940	0.170	3	113.6940	0.170	3	113.0636	2.291	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(CHO)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(CHO)	112.8305	0.985	2	112.8305	0.970	2	112.3320	1.231	3	113.0636	2.291	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(COO)	111.3350	0.000	1	111.3350	0.000	1	112.3320	1.231	3	113.0636	2.291	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:	C(CCHH)(CCN)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(CCH)(NCH)	C(CCHH)(CCN)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(CCH)(NCH)	110.9360	0.000	1	110.9360	0.000	1	110.9360	0.000	1	113.0636	2.291	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C(CCHH)(CCN)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NCoN)(COO)	C(CCHH)(CCN)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(NCoN)(COO)	115.4950	0.000	1	115.4950	0.000	1	115.4950	0.000	1	113.0636	2.291	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:3:4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(H)2	C(CCHH)(NNiN)(CH3)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(H)2	C(CCHH)(NNiN)(CH3)	115.1440	5.204	2	115.1440	27.085	2	115.1440	27.085	2	115.1440	27.085	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C-4:C-4:O-1:	C(CBrCH)(CCO)(Br)(H)	C(CBrCH)(CCH)(Br)(H)	C(CBrCH)(CCHH)(O)	C(CBrCH)(CCO)(Br)(H)	C(CBrCH)(CCH)(Br)(H)	C(CBrCH)(CCHH)(O)	110.7840	0.000	1	110.7840	0.000	1	110.7840	0.000	1	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)	114.9550	0.000	1	114.9550	0.000	1	114.9550	0.000	1	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(O)	113.6810	0.649	2	113.6810	0.421	2	113.5068	1.704	29	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(O)	112.0180	0.000	1	112.0180	0.000	1	113.5068	1.704	29	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(O)	112.2320	0.233	2	112.2320	0.054	2	113.5068	1.704	29	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(O)	113.5400	1.995	4	113.5400	3.980	4	113.5068	1.704	29	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)2(O)	113.0490	0.000	1	113.0490	0.000	1	113.5068	1.704	29	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(O)	112.9000	0.000	1	112.9000	0.000	1	113.5068	1.704	29	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCHO)(O)	115.4550	0.000	1	115.4550	0.000	1	113.5068	1.704	29	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)2	C(CC[5]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCH)(H)2	C(CC[5]HH)(CCHH)(O)	111.7770	0.293	2	111.7770	0.086	2	113.5068	1.704	29	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(O)	113.4980	0.000	1	113.4980	0.000	1	113.5068	1.704	29	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CC3)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CC3)(O)	112.2775	0.585	2	112.2775	0.342	2	113.5068	1.704	29	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(O)	115.4730	0.000	1	115.4730	0.000	1	113.5068	1.704	29	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(O)	114.2767	1.050	6	114.2767	1.103	6	113.5068	1.704	29	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCHH)(COO)(H)2	C(CCHH)2(O)	113.9096	0.742	5	113.9096	0.550	5	113.5068	1.704	29	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:	C(CCHH)(CHN)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)(NC3)(H)	C(CCHH)(CHN)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)(NC3)(H)	109.3360	1.273	2	109.3360	1.620	2	109.3360	1.620	2	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:	C(CCHH)(CHP)(H)2	C(CCHH)(CHP)(H)2	C(PC[6]2Ru)(CCHH)(H)	C(CCHH)(CHP)(H)2	C(CCHH)(CHP)(H)2	C(PC[6]2Ru)(CCHH)(H)	117.1255	0.586	2	117.1255	0.344	2	117.1255	0.344	2	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:O-1:	C(CHHN)(CCO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(CH3)(O)	C(CHHN)(CCO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)(CH3)(O)	112.6640	0.000	1	112.6640	0.000	1	112.0795	0.683	2	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:O-1:	C(CHHN)(CCO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)2(O)	C(CHHN)(CCO)(H)2	C(CCHH)(NCC)(H)2	C(CCHH)2(O)	111.4950	0.000	1	111.4950	0.000	1	112.0795	0.683	2	113.3653	3.449	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(NN)	C(CCHH)(CCN)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(NN)	115.3145	1.048	4	115.3145	1.098	4	115.3145	1.098	4	115.3145	1.098	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(CCH)	113.4820	0.000	1	113.4820	0.000	1	113.8311	4.928	55	113.8311	4.928	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(CCH)	113.8010	0.000	1	113.8010	0.000	1	113.8311	4.928	55	113.8311	4.928	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(CCH)	114.1980	1.188	2	114.1980	1.411	2	113.8311	4.928	55	113.8311	4.928	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)2(CHH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)2(CHH)	113.4450	0.000	1	113.4450	0.000	1	113.8311	4.928	55	113.8311	4.928	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCHO)(CHH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CCHO)(CHH)	114.1970	0.000	1	114.1970	0.000	1	113.8311	4.928	55	113.8311	4.928	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	113.5685	2.160	40	113.5685	4.664	40	113.8311	4.928	55	113.8311	4.928	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CHHO)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)(CHHO)(CCH)	111.5435	0.392	2	111.5435	0.154	2	113.8311	4.928	55	113.8311	4.928	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(CCH)	116.1467	3.414	4	116.1467	11.653	4	113.8311	4.928	55	113.8311	4.928	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CCHO)(CHH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)(CCHO)(CHH)	114.6140	0.000	1	114.6140	0.000	1	113.8311	4.928	55	113.8311	4.928	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)2(CHH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)2(CHH)	116.7820	0.000	1	116.7820	0.000	1	113.8311	4.928	55	113.8311	4.928	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(CCH)	115.5800	0.000	1	115.5800	0.000	1	113.8311	4.928	55	113.8311	4.928	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	3:3:4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-2:H-1:	C-3:C-3:C-4:	C(CCHN)(CCC)(H)2	C(CCHH)(NCH)(CN)(H)	C(CC[6a]N)(CC[6a]O)(CCHH)	C(CCHN)(CCC)(H)2	C(CCHH)(NCH)(CN)(H)	C(CC[6a]N)(CC[6a]O)(CCHH)	111.6210	0.315	2	111.6210	0.099	2	111.6210	0.099	2	111.6210	0.099	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:H-1:	C-3:C-4:C-3:	C(CCHN)(CCC)(H)2	C(CCHH)(COO)(NC)(H)	C(CC[6a]H)(CCHH)(COO)	C(CCHN)(CCC)(H)2	C(CCHH)(COO)(NC)(H)	C(CC[6a]H)(CCHH)(COO)	113.6683	1.468	3	113.6683	2.156	3	113.6683	2.156	3	112.9147	3.709	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:H-1:	C-3:C-4:C-3:	C(CHNO)(CCC)(H)2	C(CCHH)(NCH)(OC)(H)	C(CC[6a]N)(CCHH)(COO)	C(CHNO)(CCC)(H)2	C(CCHH)(NCH)(OC)(H)	C(CC[6a]N)(CCHH)(COO)	110.6540	0.000	1	110.6540	0.000	1	110.6540	0.000	1	112.9147	3.709	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(COO)(OH)(H)	C(CCHH)(O)2	C(CCHO)(COO)(H)2	C(CCHH)(COO)(OH)(H)	C(CCHH)(O)2	113.9038	0.432	4	113.9038	0.187	4	113.9038	0.187	4	112.5467	5.189	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:1:1:	C-4:C-3:H-1:O-1:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C(CCHO)(COO)(H)(O)	C(CCHO)(COO)(OH)(H)	C(CCHO)(O)2	C(CCHO)(COO)(H)(O)	C(CCHO)(COO)(OH)(H)	C(CCHO)(O)2	109.8325	1.812	2	109.8325	3.284	2	109.8325	3.284	2	112.5467	5.189	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(CNO)(NC)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CCHH)(CNO)(NC)(H)	C(CCHH)(OC)(O)	111.0500	0.000	1	111.0500	0.000	1	111.0500	0.000	1	112.3997	6.631	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(CCH)(OH)(H)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	C(CCHH)(CCH)(OH)(H)	C(CCHH)(OC)(O)	113.0286	2.241	5	113.0286	5.020	5	112.4823	7.334	31	112.3997	6.631	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(COO)(OH)(H)	C(CCHH)(OH)(O)	C(CCHO)(COO)(H)2	C(CCHH)(COO)(OH)(H)	C(CCHH)(OH)(O)	112.3773	2.815	26	112.3773	7.926	26	112.4823	7.334	31	112.3997	6.631	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:S-2:H-1:	C-4:O-2:O-1:	C(CCHS)(COO)(H)2	C(CCHH)(COO)(SH)(H)	C(CCHH)(OH)(O)	C(CCHS)(COO)(H)2	C(CCHH)(COO)(SH)(H)	C(CCHH)(OH)(O)	114.1160	0.000	1	114.1160	0.000	1	114.1160	0.000	1	112.3997	6.631	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-3:C-2:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(NHS)(CC)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CCHH)(NHS)(CC)(H)	C(CCHH)(OC)(O)	113.0800	0.000	1	113.0800	0.000	1	113.0800	0.000	1	112.3997	6.631	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:2:1:	C-4:C-3:H-1:I-1:	C-4:N-3:O-2:H-1:	C-4:O-2:O-1:	C(CHNO)(COO)(H)(I)	C(CCHI)(NCS)(OC)(H)	C(CCHI)(OC)(O)	C(CHNO)(COO)(H)(I)	C(CCHI)(NCS)(OC)(H)	C(CCHI)(OC)(O)	110.3460	0.000	1	110.3460	0.000	1	110.3460	0.000	1	112.3997	6.631	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:2:1:	C-4:C-3:H-1:O-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)(O)	C(CCHO)(COO)(OH)(H)	C(CCHO)(OH)(O)	C(CCHO)(COO)(H)(O)	C(CCHO)(COO)(OH)(H)	C(CCHO)(OH)(O)	110.8470	0.000	1	110.8470	0.000	1	110.8470	0.000	1	112.3997	6.631	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(CCHH)(COO)(NS)(H)	C(CCHH)(NHH)(O)	C(CCHN)(CNO)(H)2	C(CCHH)(COO)(NS)(H)	C(CCHH)(NHH)(O)	111.8040	0.000	1	111.8040	0.000	1	111.8040	0.000	1	111.0469	2.002	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	110.7980	0.000	1	110.7980	0.000	1	111.0308	1.013	9	111.0469	2.002	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CCC)(H)	111.1878	1.366	5	111.1878	1.867	5	111.0308	1.013	9	111.0469	2.002	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)(CCH)(OSi)(H)	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CCH)(OSi)(H)	C(CCHH)(CCC)(H)	110.3730	0.000	1	110.3730	0.000	1	111.0308	1.013	9	111.0469	2.002	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)(CNO)(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CNO)(OC)(H)	C(CCHH)(CCH)(H)	110.9790	0.000	1	110.9790	0.000	1	111.0308	1.013	9	111.0469	2.002	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)(COO)(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(COO)(OC)(H)	C(CCHH)(CCH)(H)	111.1880	0.000	1	111.1880	0.000	1	111.0308	1.013	9	111.0469	2.002	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(H)2	C(CCHH)(CCH)(OC)(H)	C(CCHH)(NCH)(O)	C(CCHO)(CNO)(H)2	C(CCHH)(CCH)(OC)(H)	C(CCHH)(NCH)(O)	112.7470	0.496	2	112.7470	0.246	2	110.9448	4.256	6	111.0469	2.002	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(H)2	C(CCHH)(CNO)(OH)(H)	C(CCHH)(NCH)(O)	C(CCHO)(CNO)(H)2	C(CCHH)(CNO)(OH)(H)	C(CCHH)(NCH)(O)	108.3700	0.034	2	108.3700	0.001	2	110.9448	4.256	6	111.0469	2.002	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(H)2	C(CCHH)(CNO)(OH)(H)	C(CCHH)(NHH)(O)	C(CCHO)(CNO)(H)2	C(CCHH)(CNO)(OH)(H)	C(CCHH)(NHH)(O)	111.7175	0.292	2	111.7175	0.085	2	110.9448	4.256	6	111.0469	2.002	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:C-2:	C(CCHO)(CCC)(H)2	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CNO)(CN)	C(CCHO)(CCC)(H)2	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CNO)(CN)	112.1960	0.000	1	112.1960	0.000	1	112.1960	0.000	1	112.1960	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:N-3:O-2:H-1:	C-4:C-3:C-3:	C(CHNO)(CCC)(H)2	C(CCHH)(NCH)(OC)(H)	C(CCHH)(CCN)(COO)	C(CHNO)(CCC)(H)2	C(CCHH)(NCH)(OC)(H)	C(CCHH)(CCN)(COO)	112.2950	0.000	1	112.2950	0.000	1	112.2950	0.000	1	112.2950	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:4:1:	C-4:C-3:F-1:F-1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(F)2	C(CCFF)(CCH)(OC)(H)	C(CCDH)(CCFF)(O)	C(CCHO)(CCO)(F)2	C(CCFF)(CCH)(OC)(H)	C(CCDH)(CCFF)(O)	110.9050	0.000	1	110.9050	0.000	1	114.5108	5.084	5	113.6346	6.822	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:4:1:	C-4:C-3:F-1:F-1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(F)2	C(CCFF)(CCH)(OC)(H)	C(CCFF)(CCHH)(O)	C(CCHO)(CCO)(F)2	C(CCFF)(CCH)(OC)(H)	C(CCFF)(CCHH)(O)	113.8070	0.000	1	113.8070	0.000	1	114.5108	5.084	5	113.6346	6.822	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:4:1:	C-4:C-3:F-1:F-1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(F)2	C(CCFF)(CCH)(OH)(H)	C(CCFF)(CCHO)(O)	C(CCHO)(CCO)(F)2	C(CCFF)(CCH)(OH)(H)	C(CCFF)(CCHO)(O)	115.9473	0.569	3	115.9473	0.324	3	114.5108	5.084	5	113.6346	6.822	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)(CCC)(OC)(H)	C(CCCH)(CCHH)(O)	C(CCHO)(CCO)(H)2	C(CCHH)(CCC)(OC)(H)	C(CCCH)(CCHH)(O)	120.5770	0.000	1	120.5770	0.000	1	113.6946	9.343	8	113.6346	6.822	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)(CCC)(OC)(H)	C(CCHH)(CC3)(O)	C(CCHO)(CCO)(H)2	C(CCHH)(CCC)(OC)(H)	C(CCHH)(CC3)(O)	112.7793	1.898	4	112.7793	3.601	4	113.6946	9.343	8	113.6346	6.822	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)(CCC)(OH)(H)	C(CCHH)(CC3)(O)	C(CCHO)(CCO)(H)2	C(CCHH)(CCC)(OH)(H)	C(CCHH)(CC3)(O)	112.6210	0.460	3	112.6210	0.211	3	113.6946	9.343	8	113.6346	6.822	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:S-2:H-1:	C-4:C-4:O-1:	C(CCHS)(CCO)(H)2	C(CCHH)(COO)(SC)(H)	C(CCHH)(CCHO)(O)	C(CCHS)(CCO)(H)2	C(CCHH)(COO)(SC)(H)	C(CCHH)(CCHO)(O)	111.8595	2.169	2	111.8595	4.703	2	112.0140	2.423	3	113.6346	6.822	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:S-2:H-1:	C-4:C-4:O-1:	C(CCHS)(CCO)(H)2	C(CCHH)(COO)(SC)(H)	C(CCHH)2(O)	C(CCHS)(CCO)(H)2	C(CCHH)(COO)(SC)(H)	C(CCHH)2(O)	112.3230	0.000	1	112.3230	0.000	1	112.0140	2.423	3	113.6346	6.822	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(H)2	C(CCHH)(CCC)(OH)(H)	C(CCCO)(CCHH)(CCH)	C(CCHO)(CCC)(H)2	C(CCHH)(CCC)(OH)(H)	C(CCCO)(CCHH)(CCH)	113.8320	0.000	1	113.8320	0.000	1	113.1120	1.462	4	113.1120	1.462	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(H)2	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCHO)(CHH)	C(CCHO)(CCC)(H)2	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCHO)(CHH)	111.4190	0.000	1	111.4190	0.000	1	113.1120	1.462	4	113.1120	1.462	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(H)2	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CH3)(CCH)	C(CCHO)(CCC)(H)2	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CH3)(CCH)	113.0850	0.000	1	113.0850	0.000	1	113.1120	1.462	4	113.1120	1.462	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(H)2	C(CCHH)(CCO)(OC)(H)	C(CCHH)(CH3)(CHH)	C(CCHO)(CCC)(H)2	C(CCHH)(CCO)(OC)(H)	C(CCHH)(CH3)(CHH)	114.1120	0.000	1	114.1120	0.000	1	113.1120	1.462	4	113.1120	1.462	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(O)2	C(CCHN)(COO)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(O)2	110.6947	0.266	3	110.6947	0.071	3	110.6947	0.071	3	110.6947	0.071	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CCC)(COO)(H)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	C(CCHH)(CCC)(COO)(H)	C(CCHH)(OC)(O)	113.5370	0.000	1	113.5370	0.000	1	113.2345	0.183	2	112.8552	2.183	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CCO)2(H)	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	C(CCHH)(CCO)2(H)	C(CCHH)(OH)(O)	112.9320	0.000	1	112.9320	0.000	1	113.2345	0.183	2	112.8552	2.183	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(OC)(O)	111.3787	0.924	4	111.3787	0.855	4	112.6651	2.176	25	112.8552	2.183	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(COO)(NCC)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CCHH)(COO)(NCC)(H)	C(CCHH)(OC)(O)	111.5280	0.000	1	111.5280	0.000	1	112.6651	2.176	25	112.8552	2.183	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(OC)(O)	112.8008	1.412	11	112.8008	1.993	11	112.6651	2.176	25	112.8552	2.183	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(OH)(O)	C(CCHN)(COO)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(OH)(O)	113.1973	1.544	9	113.1973	2.384	9	112.6651	2.176	25	112.8552	2.183	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:O-3:C-3:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(OCoH)(COO)(H)	C(CCHH)(OCo)(O)	C(CCHO)(COO)(H)2	C(CCHH)(OCoH)(COO)(H)	C(CCHH)(OCo)(O)	115.5750	0.000	1	115.5750	0.000	1	113.8533	2.628	4	112.8552	2.183	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:O-3:C-3:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(ONiH)(COO)(H)	C(CCHH)(ONi)(O)	C(CCHO)(COO)(H)2	C(CCHH)(ONiH)(COO)(H)	C(CCHH)(ONi)(O)	114.7780	0.000	1	114.7780	0.000	1	113.8533	2.628	4	112.8552	2.183	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:O-3:C-3:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(OSrH)(COO)(H)	C(CCHH)(OH)(O)	C(CCHO)(COO)(H)2	C(CCHH)(OSrH)(COO)(H)	C(CCHH)(OH)(O)	112.5300	0.751	2	112.5300	0.564	2	113.8533	2.628	4	112.8552	2.183	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CCH)(COO)(H)	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CCH)(COO)(H)	C(CCHH)(CCC)(H)	111.0360	0.000	1	111.0360	0.000	1	111.7450	0.717	4	112.4813	3.538	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CCN)(CNO)(H)	C(CCHH)(CHH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CCN)(CNO)(H)	C(CCHH)(CHH)(H)	111.6495	0.906	2	111.6495	0.820	2	111.7450	0.717	4	112.4813	3.538	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CNO)2(H)	C(CCHH)(CHH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CNO)2(H)	C(CCHH)(CHH)(H)	112.6450	0.000	1	112.6450	0.000	1	111.7450	0.717	4	112.4813	3.538	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)2	C(CCHH)(CCH)(NCH)(H)	C(CCHH)(CHH)(H)	C(CCHN)(CCH)(H)2	C(CCHH)(CCH)(NCH)(H)	C(CCHH)(CHH)(H)	114.5780	0.000	1	114.5780	0.000	1	113.8321	3.398	7	112.4813	3.538	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)2	C(CCHH)(CNO)(NCC)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	C(CCHH)(CNO)(NCC)(H)	C(CCHH)(CCH)(H)	110.9440	0.000	1	110.9440	0.000	1	113.8321	3.398	7	112.4813	3.538	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)2	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(CCH)(H)	114.8440	1.042	2	114.8440	1.086	2	113.8321	3.398	7	112.4813	3.538	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(CCH)(H)	113.8717	2.044	3	113.8717	4.176	3	113.8321	3.398	7	112.4813	3.538	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:O-1:	C(CCHN)(CCO)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(CCH)(O)	C(CCHN)(CCO)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(CCH)(O)	112.9820	0.000	1	112.9820	0.000	1	112.9820	0.000	1	112.4813	3.538	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(NHH)(O)	C(CCHN)(CNO)(H)2	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(NHH)(O)	111.9355	0.267	2	111.9355	0.071	2	111.7023	3.446	9	112.4813	3.538	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(NHH)(O)	C(CCHN)(CNO)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(NHH)(O)	112.4728	1.900	5	112.4728	3.610	5	111.7023	3.446	9	112.4813	3.538	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(CCHH)(COO)(NHS)(H)	C(CCHH)(NHH)(O)	C(CCHN)(CNO)(H)2	C(CCHH)(COO)(NHS)(H)	C(CCHH)(NHH)(O)	109.5430	0.812	2	109.5430	0.659	2	111.7023	3.446	9	112.4813	3.538	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(CCO)(H)2	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CCHH)(O)	111.9870	0.000	1	111.9870	0.000	1	111.9870	0.000	1	111.9870	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)2	C(CCHH)(CCH)2(H)	C(CCHH)2(CCC)	C(CCCH)(CCC)(H)2	C(CCHH)(CCH)2(H)	C(CCHH)2(CCC)	110.9330	1.764	2	110.9330	3.110	2	110.9330	3.110	2	110.9330	3.110	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:1:	4:4:4:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:	C(CCHN)(CCC)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(CH3)2	C(CCHN)(CCC)(H)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(CH3)2	112.8410	0.000	1	112.8410	0.000	1	112.8410	0.000	1	112.8410	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:2:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:O-2:	C-4:C-3:H-1:	C(CCCO)(CCH)(H)2	C(CCHH)(CCO)2(OH)	C(CCHH)(CCC)(H)	C(CCCO)(CCH)(H)2	C(CCHH)(CCO)2(OH)	C(CCHH)(CCC)(H)	113.9670	0.000	2	113.9670	0.000	2	113.9670	0.000	2	113.9670	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:3:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:C-3:	C-3:C-4:H-1:	C(CC3)(CCH)(H)2	C(CCHH)(CCH)(COO)2	C(CC[6a]H)(CCHH)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CCH)(COO)2	C(CC[6a]H)(CCHH)(H)	112.8560	0.000	1	112.8560	0.000	1	112.8560	0.000	1	112.8560	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:3:3:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:N-3:	C-4:C-3:C-2:	C(CCCN)(CCC)(H)2	C(CCHH)(COO)2(NCH)	C(CCHH)(CFF)(CC)	C(CCCN)(CCC)(H)2	C(CCHH)(COO)2(NCH)	C(CCHH)(CFF)(CC)	111.7180	0.000	1	111.7180	0.000	1	111.7180	0.000	1	111.7180	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C[6a]-3:C-4:H-1:	O-2:C-4:O-1:	C(CC[6a]CH)(COO)(H)2	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(OC[5a])(CCHH)(O)	C(CC[6a]CH)(COO)(H)2	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(OC[5a])(CCHH)(O)	112.0150	0.000	1	112.0150	0.000	1	112.0150	0.000	1	112.0150	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C[6a]-3:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]CH)(CNO)(H)2	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(NC[5a]S)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(NC[5a]S)(CCHH)(O)	113.7490	0.000	1	113.7490	0.000	1	113.7490	0.000	1	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]N[5]H)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]N[5]H)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.0920	0.899	2	112.0920	0.809	2	112.0920	0.809	2	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[5a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[6a]C[5]O[5])(C[5a]C[5a]S[5a])(CCHH)(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[5a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[6a]C[5]O[5])(C[5a]C[5a]S[5a])(CCHH)(H)	C(C[6a]C[6a]N[6a])(CCHH)(O)	112.4020	0.000	1	112.4020	0.000	1	112.4020	0.000	1	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]C[5]H)(CC[5a]O)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[5a]O)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]N[5a]2)(CCHH)(O)	111.3530	0.000	1	111.3530	0.000	1	111.3530	0.000	1	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.6805	0.114	2	113.6805	0.013	2	113.3391	0.671	8	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.3190	0.000	1	114.3190	0.000	1	113.3391	0.671	8	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.9260	0.000	1	113.9260	0.000	1	113.3391	0.671	8	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.6550	0.000	1	113.6550	0.000	1	113.3391	0.671	8	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.8950	0.000	1	112.8950	0.000	1	113.3391	0.671	8	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.7300	0.000	1	111.7300	0.000	1	113.3391	0.671	8	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[6a]N[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[6a]N[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.8270	0.000	1	112.8270	0.000	1	113.3391	0.671	8	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6a]-3:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]C[6]H)(CC[5a]O)(H)2	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]C[6]H)(CC[5a]O)(H)2	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]N[5a]2)(CCHH)(O)	112.3840	0.000	1	112.3840	0.000	1	112.3840	0.000	1	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.5275	0.568	2	113.5275	0.322	2	113.2113	0.562	7	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.4530	0.000	1	113.4530	0.000	1	113.2113	0.562	7	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.4150	0.000	1	112.4150	0.000	1	113.2113	0.562	7	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.1853	1.038	3	113.1853	1.077	3	113.2113	0.562	7	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	P-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HP)(CC[6a]O)(H)2	C(PC[6a]C[6]O)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HP)(CC[6a]O)(H)2	C(PC[6a]C[6]O)(C[6a]C[6a]2)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.9090	0.000	1	112.9090	0.000	1	112.9090	0.000	1	113.0079	0.751	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C[6a]-3:C-4:H-1:	C-4:H-1:O-1:	C(CC[6a]CH)(CHO)(H)2	C(CC[5a]C[6a]C)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(H)(O)	C(CC[6a]CH)(CHO)(H)2	C(CC[5a]C[6a]C)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(H)(O)	112.7870	0.000	1	112.7870	0.000	1	112.7870	0.000	1	112.9510	0.054	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:H-1:O-1:	C(CC[6a]C[5]H)(CHO)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(H)(O)	C(CC[6a]C[5]H)(CHO)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(H)(O)	113.1150	0.000	1	113.1150	0.000	1	113.1150	0.000	1	112.9510	0.054	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]C[6]H)(COO)(H)2	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6a]C[6]H)(COO)(H)2	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(OC)(O)	110.8570	0.000	1	110.8570	0.000	1	112.1800	3.501	2	112.1800	3.501	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]C[6]H)(COO)(H)2	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6a]C[6]H)(COO)(H)2	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(OC)(O)	113.5030	0.000	1	113.5030	0.000	1	112.1800	3.501	2	112.1800	3.501	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:O-1:	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(COO)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(COO)(O)	112.8615	0.103	2	112.8615	0.011	2	112.8615	0.011	2	112.6050	0.306	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:N-3:C-4:H-1:	C-4:C-3:H-1:	C(CC[6]HN)(CCH)(H)2	C(C[6]C[6]2H)(NC[6a]C)(CCHH)(H)	C(CCHH)(CCC)(H)	C(CC[6]HN)(CCH)(H)2	C(C[6]C[6]2H)(NC[6a]C)(CCHH)(H)	C(CCHH)(CCC)(H)	111.7610	0.000	1	111.7610	0.000	1	111.7610	0.000	1	112.6050	0.306	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(CC[6]N[5]H)(CCH)(H)2	C(C[6]C[6]2O)(N[5]C[5]2)(CCHH)(H)	C(CCHH)(CHH)(H)	C(CC[6]N[5]H)(CCH)(H)2	C(C[6]C[6]2O)(N[5]C[5]2)(CCHH)(H)	C(CCHH)(CHH)(H)	112.7153	0.565	3	112.7153	0.319	3	112.7153	0.319	3	112.6050	0.306	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CH3)(O)	116.1820	0.520	2	116.1820	0.271	2	113.3456	4.454	13	113.4871	4.391	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CCl3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CCl3)(O)	110.2720	0.837	2	110.2720	0.701	2	113.3456	4.454	13	113.4871	4.391	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CCCO)(CCHH)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CCCO)(CCHH)(O)	113.0990	0.000	1	113.0990	0.000	1	113.3456	4.454	13	113.4871	4.391	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CH3)(O)	113.3855	2.563	2	113.3855	6.570	2	113.3456	4.454	13	113.4871	4.391	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	113.9740	0.559	3	113.9740	0.312	3	113.3456	4.454	13	113.4871	4.391	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CH3)(O)	114.0520	0.996	2	114.0520	0.991	2	113.3456	4.454	13	113.4871	4.391	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]S[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]S[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CH3)(O)	110.6890	0.000	1	110.6890	0.000	1	113.3456	4.454	13	113.4871	4.391	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]C[6]H)(CCO)(H)2	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[6a]C[6]H)(CCO)(H)2	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCHH)(H)	C(CCHH)(CH3)(O)	115.3260	0.000	1	115.3260	0.000	1	115.3260	0.000	1	113.4871	4.391	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:2:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6a]-3:C-4:C-2:	C-4:C-3:H-1:	C(CC[6a]C[6]C)(CCH)(H)2	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(CN)	C(CCHH)(CHH)(H)	C(CC[6a]C[6]C)(CCH)(H)2	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(CN)	C(CCHH)(CHH)(H)	112.0970	0.117	4	112.0970	0.014	4	112.0970	0.014	4	112.0970	0.014	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:	C(CC[6a]C[5]C)(CCH)(H)2	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	C(CCHH)(CHH)(H)	C(CC[6a]C[5]C)(CCH)(H)2	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	C(CCHH)(CHH)(H)	116.2840	0.000	1	116.2840	0.000	1	117.0813	0.477	3	117.0813	0.477	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:	C(CC[6a]C[5]C)(CCH)(H)2	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	C(CCHH)(CHH)(H)	C(CC[6a]C[5]C)(CCH)(H)2	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	C(CCHH)(CHH)(H)	117.4800	0.000	2	117.4800	0.000	2	117.0813	0.477	3	117.0813	0.477	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:3:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C[6]-3:C-4:C-3:	C-4:C-4:C-3:	C(CC[6]CC)(CCC)(H)2	C(CC[6a]N[5]H)(C[6]C[6]2)(CCHH)(COO)	C(CN[5]HH)(CCHH)(CHH)	C(CC[6]CC)(CCC)(H)2	C(CC[6a]N[5]H)(C[6]C[6]2)(CCHH)(COO)	C(CN[5]HH)(CCHH)(CHH)	114.7650	0.000	1	114.7650	0.000	1	114.7650	0.000	1	114.3945	0.275	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:3:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:C-3:	C-4:C-4:C-3:	C(CC[6a]C[5]C)(CCC)(H)2	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	C(CN[5]HH)(CCHH)(CHH)	C(CC[6a]C[5]C)(CCC)(H)2	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	C(CN[5]HH)(CCHH)(CHH)	114.0240	0.000	1	114.0240	0.000	1	114.0240	0.000	1	114.3945	0.275	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:4:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C[6a]-3:C-4:C-4:	N-3:C-4:O-1:	C(CC[6a]CC)(CNO)(H)2	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[5a]S)(CCHH)(O)	C(CC[6a]CC)(CNO)(H)2	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[5a]S)(CCHH)(O)	114.8600	0.000	1	114.8600	0.000	1	114.8600	0.000	1	114.8600	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:4:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:O-3:C-4:C-4:	N-3:C-4:C-4:	C(CCCO)(CCN)(H)2	C(CCHH)(OZn2)(CF3)2	C(NC[6]Zn)(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCHH)(OZn2)(CF3)2	C(NC[6]Zn)(CCHH)(CH3)	115.7060	0.000	1	115.7060	0.000	1	115.7060	0.000	1	115.7060	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(NCuC)(CH3)2	C(CCHH)(NCuC)(CH3)	C(CCCN)(CCN)(H)2	C(CCHH)(NCuC)(CH3)2	C(CCHH)(NCuC)(CH3)	120.8726	1.079	5	120.8726	1.164	5	120.3579	3.991	9	120.3579	3.991	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(NNiC)(CH3)2	C(CCHH)(NNiC)(CH3)	C(CCCN)(CCN)(H)2	C(CCHH)(NNiC)(CH3)2	C(CCHH)(NNiC)(CH3)	118.5590	2.034	3	118.5590	4.136	3	120.3579	3.991	9	120.3579	3.991	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	C-4:N-3:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(CCHH)(NZnC)(CH3)2	C(CCHH)(NZnC)(CH3)	C(CCCN)(CCN)(H)2	C(CCHH)(NZnC)(CH3)2	C(CCHH)(NZnC)(CH3)	123.1810	0.000	1	123.1810	0.000	1	120.3579	3.991	9	120.3579	3.991	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:3:4:4:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:O-3:C-4:C-4:	C-4:C-4:O-2:	C(CCCO)(CCO)(H)2	C(CCHH)(ORhH)(CH3)2	C(CCHH)(CH3)(ORh)	C(CCCO)(CCO)(H)2	C(CCHH)(ORhH)(CH3)2	C(CCHH)(CH3)(ORh)	115.0790	0.000	1	115.0790	0.000	1	115.0790	0.000	1	115.0790	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-2:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[5a])(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[5a])(CCHH)(O)	113.5810	0.000	1	113.5810	0.000	1	113.5810	0.000	1	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:H-1:	C(CCHH)(CHO)(H)2	C(CCHH)(CH3)(H)2	C(OC[6a])(CCHH)(H)	C(CCHH)(CHO)(H)2	C(CCHH)(CH3)(H)2	C(OC[6a])(CCHH)(H)	119.0960	0.000	1	119.0960	0.000	1	113.6930	21.919	3	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:H-1:	C(CCHH)(CHO)(H)2	C(CCHH)2(H)2	C(OC[6a])(CCHH)(H)	C(CCHH)(CHO)(H)2	C(CCHH)2(H)2	C(OC[6a])(CCHH)(H)	110.9915	0.224	2	110.9915	0.050	2	113.6930	21.919	3	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCNS)(H)2	C(OC[6a])(CCHH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCNS)(H)2	C(OC[6a])(CCHH)(O)	112.6230	0.000	1	112.6230	0.000	1	113.6587	5.241	41	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(OC[6])(CCHH)(O)	113.0487	3.747	4	113.0487	14.038	4	113.6587	5.241	41	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(OC[6a])(CCHH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(OC[6a])(CCHH)(O)	114.8820	0.000	1	114.8820	0.000	1	113.6587	5.241	41	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(OC[5])(CCHH)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(OC[5])(CCHH)(O)	114.2494	2.237	16	114.2494	5.005	16	113.6587	5.241	41	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(OC[6])(CCHH)(O)	112.6591	1.971	12	112.6591	3.884	12	113.6587	5.241	41	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(OC[6a])(CCHH)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(OC[6a])(CCHH)(O)	114.4564	1.404	5	114.4564	1.972	5	113.6587	5.241	41	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(OSi[4x6])(CCHH)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(OSi[4x6])(CCHH)(O)	116.9520	0.000	1	116.9520	0.000	1	113.6587	5.241	41	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(OC[6a])(CCHH)(O)	C(CCHH)(COO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(OC[6a])(CCHH)(O)	111.1750	0.000	1	111.1750	0.000	1	113.6587	5.241	41	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	S-2:C-4:H-1:	C(CCHH)(CHS)(H)2	C(CCHH)2(H)2	C(SC[6a])(CCHH)(H)	C(CCHH)(CHS)(H)2	C(CCHH)2(H)2	C(SC[6a])(CCHH)(H)	111.8630	0.000	1	111.8630	0.000	1	111.8630	0.000	1	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	S-2:C-4:O-1:	C(CCHH)(COS)(H)2	C(CCHH)2(H)2	C(SC[6a])(CCHH)(O)	C(CCHH)(COS)(H)2	C(CCHH)2(H)2	C(SC[6a])(CCHH)(O)	109.8987	1.772	10	109.8987	3.139	10	109.8987	3.139	10	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[3]HH)(COO)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(OC[6])(CCHH)(O)	C(CC[3]HH)(COO)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(OC[6])(CCHH)(O)	112.8057	0.452	3	112.8057	0.204	3	112.8057	0.204	3	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	S-2:C-4:O-1:	C(CC[5]HH)(COS)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(SC[6a])(CCHH)(O)	C(CC[5]HH)(COS)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(SC[6a])(CCHH)(O)	110.8200	0.000	1	110.8200	0.000	1	110.8200	0.000	1	112.9126	6.840	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:2:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	N-2:C-4:N-2:	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6a])(CCFF)(NC)	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6a])(CCFF)(NC)	114.2766	1.108	8	114.2766	1.228	8	114.2766	1.228	8	114.2766	1.228	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-2:C-4:C-3:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(NN[5a])(CCHH)(COO)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(NN[5a])(CCHH)(COO)	114.7140	0.000	1	114.7140	0.000	1	114.7140	0.000	1	113.6497	3.013	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:C-3:	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(OC[6a])(CCHH)(CCH)	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(OC[6a])(CCHH)(CCH)	111.6050	0.000	1	111.6050	0.000	1	111.6050	0.000	1	113.6497	3.013	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	S-2:C-4:C-3:	C(CCHH)(CCS)(H)2	C(CCHH)(CCHO)(H)2	C(SC[6a])(CCHH)(CCH)	C(CCHH)(CCS)(H)2	C(CCHH)(CCHO)(H)2	C(SC[6a])(CCHH)(CCH)	112.0500	0.000	1	112.0500	0.000	1	112.4570	0.331	2	113.6497	3.013	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	S-2:C-4:C-3:	C(CCHH)(CCS)(H)2	C(CCHH)2(H)2	C(SC[5])(CCHH)(CBrH)	C(CCHH)(CCS)(H)2	C(CCHH)2(H)2	C(SC[5])(CCHH)(CBrH)	112.8640	0.000	1	112.8640	0.000	1	112.4570	0.331	2	113.6497	3.013	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	Se-2:C-4:C-3:	C(CCHH)(CSeC)(H)2	C(CCHH)2(H)2	C(SeC[6a])(CCHH)(CCF)	C(CCHH)(CSeC)(H)2	C(CCHH)2(H)2	C(SeC[6a])(CCHH)(CCF)	116.0070	0.000	1	116.0070	0.000	1	115.3325	0.910	2	113.6497	3.013	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	2:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	Se-2:C-4:C-3:	C(CCHH)(CSeC)(H)2	C(CCHH)2(H)2	C(SeC[6a])(CCHH)(CHS)	C(CCHH)(CSeC)(H)2	C(CCHH)2(H)2	C(SeC[6a])(CCHH)(CHS)	114.6580	0.000	1	114.6580	0.000	1	115.3325	0.910	2	113.6497	3.013	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:2:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:O-2:C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]C)(OC[6a])(CCHH)	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]C)(OC[6a])(CCHH)	113.3430	0.000	1	113.3430	0.000	1	113.8795	0.576	2	113.8795	0.576	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:2:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:O-2:C-4:	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]H)(OC[5])(CCHH)	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]H)(OC[5])(CCHH)	114.4160	0.000	1	114.4160	0.000	1	113.8795	0.576	2	113.8795	0.576	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:3:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-3:C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]C[4])(CC[6a]H)(CCHH)	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]C[4])(CC[6a]H)(CCHH)	113.1730	0.000	1	113.1730	0.000	1	113.5509	0.938	7	113.5910	0.817	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:3:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-3:C-4:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CC[6a]H)(CC[3]O)(CCHH)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CC[6a]H)(CC[3]O)(CCHH)	113.2520	0.000	1	113.2520	0.000	1	113.5509	0.938	7	113.5910	0.817	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:3:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-3:C-4:	C(CCHH)(CCC)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CC[6a]H)(CC[6a]O)(CCHH)	C(CCHH)(CCC)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CC[6a]H)(CC[6a]O)(CCHH)	113.6862	1.151	5	113.6862	1.326	5	113.5509	0.938	7	113.5910	0.817	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:3:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:N-3:C-4:	C(CCHH)(CNN)(H)2	C(CCHH)2(H)2	C(NC[6]H)2(CCHH)	C(CCHH)(CNN)(H)2	C(CCHH)2(H)2	C(NC[6]H)2(CCHH)	113.8720	0.000	1	113.8720	0.000	1	113.8720	0.000	1	113.5910	0.817	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-3:C-4:H-1:	C(CCFF)(CCH)(F)2	C(CCFF)2(F)2	C(CC[6a]2)(CCFF)(H)	C(CCFF)(CCH)(F)2	C(CCFF)2(F)2	C(CC[6a]2)(CCFF)(H)	112.3350	0.000	1	112.3350	0.000	1	112.9220	0.689	2	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-3:C-4:H-1:	C(CCFF)(CCH)(F)2	C(CCFF)2(F)2	C(CC[6a]C)(CCFF)(H)	C(CCFF)(CCH)(F)2	C(CCFF)2(F)2	C(CC[6a]C)(CCFF)(H)	113.5090	0.000	1	113.5090	0.000	1	112.9220	0.689	2	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	N-3:C-4:O-1:	C(CCFF)(CNO)(F)2	C(CCFF)(CF3)(F)2	C(NC[6]H)(CCFF)(O)	C(CCFF)(CNO)(F)2	C(CCFF)(CF3)(F)2	C(NC[6]H)(CCFF)(O)	112.3860	0.570	4	112.3860	0.325	4	111.8440	0.900	6	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	N-3:C-4:O-1:	C(CCFF)(CNO)(F)2	C(CCFF)2(F)2	C(NC[6a]H)(CCFF)(O)	C(CCFF)(CNO)(F)2	C(CCFF)2(F)2	C(NC[6a]H)(CCFF)(O)	110.7600	0.023	2	110.7600	0.001	2	111.8440	0.900	6	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:Br-1:	C(CCHH)(CBrC)(H)2	C(CCHH)2(H)2	C(CC[6a]C)(CCHH)(Br)	C(CCHH)(CBrC)(H)2	C(CCHH)2(H)2	C(CC[6a]C)(CCHH)(Br)	111.6730	0.000	1	111.6730	0.000	1	111.6730	0.000	1	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(H)2	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(H)2	C(CC[6a]C)(CCHH)(H)	112.3670	0.000	1	112.3670	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCHO)(H)2	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCHO)(H)2	C(CC[6a]H)(CCHH)(H)	114.6723	2.147	4	114.6723	4.608	4	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[3]Si)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[3]Si)(CCHH)(H)	114.8220	0.000	1	114.8220	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[4]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[4]H)(CCHH)(H)	113.5580	0.000	1	113.5580	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[5,5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[5,5]H)(CCHH)(H)	112.9360	0.000	1	112.9360	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[5]C)(CCHH)(H)	113.9085	0.332	2	113.9085	0.110	2	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]B)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]B)(CCHH)(H)	113.7005	2.389	2	113.7005	5.709	2	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]C)(CCHH)(H)	113.9260	2.212	5	113.9260	4.892	5	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]H)(CCHH)(H)	113.2210	0.000	1	113.2210	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]N)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]N)(CCHH)(H)	115.0950	0.000	1	115.0950	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CN[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CN[5]C)(CCHH)(H)	111.6060	0.000	1	111.6060	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CHHN)(H)2	C(CC[6a]2)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CHHN)(H)2	C(CC[6a]2)(CCHH)(H)	108.9060	0.000	1	108.9060	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CHHN)(H)2	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CHHN)(H)2	C(CC[6a]C)(CCHH)(H)	112.6915	0.882	2	112.6915	0.778	2	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CB[5]2)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CB[5]2)(CCHH)(H)	112.8040	0.000	1	112.8040	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CB[6a]B[5])(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CB[6a]B[5])(CCHH)(H)	114.7100	0.000	1	114.7100	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[3]Si)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[3]Si)(CCHH)(H)	114.0640	0.000	1	114.0640	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[5]C)(CCHH)(H)	115.9290	4.074	2	115.9290	16.600	2	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[5]H)(CCHH)(H)	112.4562	0.971	6	112.4562	0.943	6	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[6]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[6]C)(CCHH)(H)	112.5140	0.000	1	112.5140	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[6]H)(CCHH)(H)	113.7347	3.239	4	113.7347	10.493	4	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[6a]2)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[6a]2)(CCHH)(H)	111.5957	0.627	6	111.5957	0.393	6	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[6a]B)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[6a]B)(CCHH)(H)	111.1830	0.000	1	111.1830	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[6a]C)(CCHH)(H)	111.1060	0.000	1	111.1060	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[6a]H)(CCHH)(H)	112.5410	0.923	6	112.5410	0.852	6	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CS[6]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CS[6]C)(CCHH)(H)	115.0430	0.000	1	115.0430	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CC[3]HH)(CCHH)(H)2	C(CC[3]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CC[3]HH)(CCHH)(H)2	C(CC[3]H)(CCHH)(H)	113.3820	0.000	1	113.3820	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CC[3x5,6]CH)(CCHH)(H)2	C(CC[5,5,6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CC[3x5,6]CH)(CCHH)(H)2	C(CC[5,5,6]H)(CCHH)(H)	118.3510	0.000	1	118.3510	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CC[6]CC)(CCHH)(H)2	C(CC[6]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CC[6]CC)(CCHH)(H)2	C(CC[6]C)(CCHH)(H)	113.0670	0.000	1	113.0670	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CC[6]HH)(CCHH)(H)2	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CC[6]HH)(CCHH)(H)2	C(CC[6]H)(CCHH)(H)	116.1415	2.433	2	116.1415	5.920	2	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CC[6a]2)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CC[6a]2)(CCHH)(H)	113.1000	0.000	1	113.1000	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CN[6]HH)(CCHH)(H)2	C(CN[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CN[6]HH)(CCHH)(H)2	C(CN[6]H)(CCHH)(H)	112.9150	0.000	1	112.9150	0.000	1	113.3165	4.040	61	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:I-1:	C(CCHH)(CCI)(H)2	C(CCHH)(CHHO)(H)2	C(CC[6a]O)(CCHH)(I)	C(CCHH)(CCI)(H)2	C(CCHH)(CHHO)(H)2	C(CC[6a]O)(CCHH)(I)	111.4820	0.000	1	111.4820	0.000	1	111.4820	0.000	1	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[5]C)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[5]C)(CCHH)(O)	117.5810	0.000	1	117.5810	0.000	1	115.4883	3.561	3	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[5]C)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[5]C)(CCHH)(O)	114.9680	0.000	1	114.9680	0.000	1	115.4883	3.561	3	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6a]N)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6a]N)(CCHH)(O)	113.9160	0.000	1	113.9160	0.000	1	115.4883	3.561	3	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:H-1:	C(CCHH)(CHN)(H)2	C(CCHH)(CH3)(H)2	C(NC[6]O)(CCHH)(H)	C(CCHH)(CHN)(H)2	C(CCHH)(CH3)(H)2	C(NC[6]O)(CCHH)(H)	112.0680	0.000	1	112.0680	0.000	1	112.0680	0.000	1	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCCH)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCCH)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	113.0580	0.000	1	113.0580	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CCHO)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CCHO)(H)2	C(NC[6a]H)(CCHH)(O)	113.8220	0.000	1	113.8220	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NC[5a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NC[5a]H)(CCHH)(O)	114.0000	0.000	1	114.0000	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NC[6]2)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NC[6]2)(CCHH)(O)	113.0248	0.919	6	113.0248	0.845	6	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NC[6]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NC[6]C)(CCHH)(O)	116.2095	0.617	2	116.2095	0.381	2	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NC[6a]2)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NC[6a]2)(CCHH)(O)	111.6050	0.000	1	111.6050	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NC[6a]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NC[6a]C)(CCHH)(O)	112.0835	0.762	2	112.0835	0.580	2	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NC[6a]H)(CCHH)(O)	113.4170	1.196	8	113.4170	1.431	8	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CHHN)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CHHN)(H)2	C(NC[6a]H)(CCHH)(O)	113.3840	1.395	3	113.3840	1.947	3	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CHHS)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CHHS)(H)2	C(NC[6a]H)(CCHH)(O)	113.2740	1.649	2	113.2740	2.719	2	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[5]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[5]C)(CCHH)(O)	112.8760	0.000	1	112.8760	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[5a]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[5a]C)(CCHH)(O)	114.7990	0.000	1	114.7990	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[5a]C[6a])(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[5a]C[6a])(CCHH)(O)	112.3390	0.000	1	112.3390	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[5a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[5a]H)(CCHH)(O)	113.9783	0.228	3	113.9783	0.052	3	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6]2)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6]2)(CCHH)(O)	112.5445	0.132	2	112.5445	0.017	2	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6]H)(CCHH)(O)	112.8919	1.261	11	112.8919	1.591	11	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6a]2)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6a]2)(CCHH)(O)	112.4550	0.000	1	112.4550	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6a]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6a]C)(CCHH)(O)	111.9670	0.000	1	111.9670	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6a]C[6])(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6a]C[6])(CCHH)(O)	112.9980	0.449	3	112.9980	0.201	3	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6a]H)(CCHH)(O)	113.7617	1.653	60	113.7617	2.732	60	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[5]HH)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[5]HH)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	114.3880	0.000	1	114.3880	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[5a]2C)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[5a]2C)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	110.2160	1.331	3	110.2160	1.772	3	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[5a]HH)(CCHH)(H)2	C(NC[6]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[5a]HH)(CCHH)(H)2	C(NC[6]C)(CCHH)(O)	111.1390	0.000	1	111.1390	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[6]HH)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[6]HH)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	114.1595	1.197	2	114.1595	1.433	2	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[6a]BrC)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[6a]BrC)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	116.9730	0.000	1	116.9730	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[6a]CC)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[6a]CC)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	114.4780	0.000	1	114.4780	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(NC[6]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(NC[6]C)(CCHH)(O)	112.7720	0.000	1	112.7720	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	115.0480	0.255	2	115.0480	0.065	2	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	113.9814	1.660	5	113.9814	2.755	5	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CC[6a]HO)(CCHH)(H)2	C(NC[6]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CC[6a]HO)(CCHH)(H)2	C(NC[6]H)(CCHH)(O)	110.9670	0.000	1	110.9670	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CClHH)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CClHH)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	113.0910	0.489	2	113.0910	0.239	2	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CN[5]HH)(CCHH)(H)2	C(NC[6a]Pd)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CN[5]HH)(CCHH)(H)2	C(NC[6a]Pd)(CCHH)(O)	111.4020	0.488	2	111.4020	0.238	2	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CN[6]HH)(CCHH)(H)2	C(NC[5a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CN[6]HH)(CCHH)(H)2	C(NC[5a]H)(CCHH)(O)	120.3920	0.000	1	120.3920	0.000	1	113.4947	2.863	134	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:S-1:	C(CCHH)(CNS)(H)2	C(CCHH)(CH3)(H)2	C(NC[6a]H)(CCHH)(S)	C(CCHH)(CNS)(H)2	C(CCHH)(CH3)(H)2	C(NC[6a]H)(CCHH)(S)	116.7000	2.891	2	116.7000	8.356	2	116.7000	8.356	2	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-3:C-4:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NC3)(H)2	C(CC[6a]2)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NC3)(H)2	C(CC[6a]2)(CCHH)(H)	111.5530	0.000	1	111.5530	0.000	1	111.0586	4.656	5	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-3:C-4:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NCCH)(H)2	C(CC[6a]2)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NCCH)(H)2	C(CC[6a]2)(CCHH)(H)	111.2313	2.938	3	111.2313	8.633	3	111.0586	4.656	5	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-3:C-4:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NCHH)(H)2	C(CC[6a]2)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NCHH)(H)2	C(CC[6a]2)(CCHH)(H)	110.0460	0.000	1	110.0460	0.000	1	111.0586	4.656	5	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NC3)(H)2	C(NC[6]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NC3)(H)2	C(NC[6]H)(CCHH)(O)	112.8490	0.000	1	112.8490	0.000	1	111.6300	3.816	3	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NC3)(H)2	C(NC[6a]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NC3)(H)2	C(NC[6a]H)(CCHH)(O)	111.0205	2.324	2	111.0205	5.402	2	111.6300	3.816	3	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[5,5]HH)(CC[6a]O)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5,5]HH)(CC[6a]O)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.0500	0.000	1	112.0500	0.000	1	112.0500	0.000	1	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[5,6]HH)(CC[6a]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5,6]HH)(CC[6a]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	113.2275	0.078	2	113.2275	0.006	2	113.2275	0.006	2	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(CC[5]C)(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(CC[5]C)(CCHH)(H)	120.5585	2.597	2	120.5585	6.745	2	120.5585	6.745	2	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[5]HH)(CC[5]H)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]HH)(CC[5]H)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(H)	122.9750	0.000	1	122.9750	0.000	1	122.9750	0.000	1	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5]HH)(CC[5a]O)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5]HH)(CC[5a]O)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	111.8620	0.256	2	111.8620	0.066	2	111.9790	0.074	3	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[5]HH)(CC[5a]O)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5]HH)(CC[5a]O)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	112.2130	0.000	1	112.2130	0.000	1	111.9790	0.074	3	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]HH)(CC[6a]O)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HH)(CC[6a]O)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.6735	0.108	2	112.6735	0.012	2	112.8650	0.861	7	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]HH)(CC[6a]O)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	C(CC[5]HH)(CC[6a]O)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	113.5540	0.000	1	113.5540	0.000	1	112.8650	0.861	7	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]HH)(CC[6a]O)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HH)(CC[6a]O)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	112.7885	1.236	4	112.7885	1.528	4	112.8650	0.861	7	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[5]HH)(CN[5]O)(H)2	C(C[5]N[5,6a]C[5]H)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	C(CC[5]HH)(CN[5]O)(H)2	C(C[5]N[5,6a]C[5]H)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)(O)	112.6260	0.000	1	112.6260	0.000	1	112.6260	0.000	1	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	N[6]-3:C-4:O-1:	C(CC[5]HH)(CN[6]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(H)2	C(N[6]C[6]2)(CCHH)(O)	C(CC[5]HH)(CN[6]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(H)2	C(N[6]C[6]2)(CCHH)(O)	112.9135	1.218	2	112.9135	1.484	2	112.9135	1.484	2	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]N[6]H)(CCHH)(H)2	C(CC[5]C)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]N[6]H)(CCHH)(H)2	C(CC[5]C)(CCHH)(H)	108.6410	0.000	1	108.6410	0.000	1	114.7083	16.413	4	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C(CC[6]H)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C(CC[6]H)(CCHH)(H)	116.6120	0.000	1	116.6120	0.000	1	114.7083	16.413	4	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C(CC[6]H)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C(CC[6]H)(CCHH)(H)	116.7900	0.371	2	116.7900	0.137	2	114.7083	16.413	4	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	115.0730	0.000	1	115.0730	0.000	1	112.2063	19.718	18	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	113.0870	0.775	2	113.0870	0.601	2	112.2063	19.718	18	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	111.7349	4.945	14	111.7349	24.450	14	112.2063	19.718	18	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6]2N)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6]2N)(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	114.1780	0.000	1	114.1780	0.000	1	112.2063	19.718	18	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6]HH)(CNO)(H)2	C(C[6]C[3x6]C[6]C)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CC[6]HH)(CNO)(H)2	C(C[6]C[3x6]C[6]C)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	111.8210	0.000	1	111.8210	0.000	1	113.9968	3.353	6	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6]HH)(CNO)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CC[6]HH)(CNO)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	115.4110	1.354	3	115.4110	1.835	3	113.9968	3.353	6	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6]HH)(CNO)(H)2	C(C[6]C[5a,6]C[6]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	C(CC[6]HH)(CNO)(H)2	C(C[6]C[5a,6]C[6]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	113.3010	0.000	1	113.3010	0.000	1	113.9968	3.353	6	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6]HH)(CNO)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CC[6]HH)(CNO)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	112.6260	0.000	1	112.6260	0.000	1	113.9968	3.353	6	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(NCuCC)(CCHH)(H)2	C(NC[6a]Cu)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(NCuCC)(CCHH)(H)2	C(NC[6a]Cu)(CCHH)(O)	113.9040	0.000	1	113.9040	0.000	1	111.5210	8.566	5	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(NCuCC)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(NCuCC)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	108.7040	0.000	1	108.7040	0.000	1	111.5210	8.566	5	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(NPdCC)(CCHH)(H)2	C(NC[6]Pd)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(NPdCC)(CCHH)(H)2	C(NC[6]Pd)(CCHH)(O)	115.3080	0.000	1	115.3080	0.000	1	111.5210	8.566	5	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(NPdCC)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(NPdCC)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	109.2590	0.000	1	109.2590	0.000	1	111.5210	8.566	5	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CNO)(H)2	C(NZnCC)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	C(NZnCC)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	110.4300	0.000	1	110.4300	0.000	1	111.5210	8.566	5	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[5]-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CN[5]HH)(CNO)(H)2	C(N[5]C[5]2C)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	C(CN[5]HH)(CNO)(H)2	C(N[5]C[5]2C)(CCHH)(H)2	C(NC[6a]H)(CCHH)(O)	110.5123	1.218	3	110.5123	1.484	3	110.5123	1.484	3	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CN[6]HH)(CCH)(H)2	C(N[6]C[6]2H)(CCHH)(H)2	C(CC[6a]2)(CCHH)(H)	C(CN[6]HH)(CCH)(H)2	C(N[6]C[6]2H)(CCHH)(H)2	C(CC[6a]2)(CCHH)(H)	109.7110	0.000	1	109.7110	0.000	1	109.7110	0.000	1	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CN[6]HH)(CC[5a]O)(H)2	C(N[6]C[6]2H)(CCHH)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CN[6]HH)(CC[5a]O)(H)2	C(N[6]C[6]2H)(CCHH)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	109.5290	0.000	1	109.5290	0.000	1	109.5290	0.000	1	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	S-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CHHS)(CCH)(H)2	C(SC[5a]OO)(CCHH)(H)2	C(CC[6a]H)(CCHH)(H)	C(CHHS)(CCH)(H)2	C(SC[5a]OO)(CCHH)(H)2	C(CC[6a]H)(CCHH)(H)	111.0270	0.000	1	111.0270	0.000	1	111.0270	0.000	1	113.2554	5.543	277	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-3:C-4:C-2:	C(CCFF)(CCC)(F)2	C(CCFF)2(F)2	C(CC[6a]2)(CCFF)(CO)	C(CCFF)(CCC)(F)2	C(CCFF)2(F)2	C(CC[6a]2)(CCFF)(CO)	115.8620	0.000	1	115.8620	0.000	1	115.8620	0.000	1	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-3:C-4:O-2:	C(CCFF)(CCO)(F)2	C(CCFF)(CF3)(F)2	C(CC[6]H)(CCFF)(OPd)	C(CCFF)(CCO)(F)2	C(CCFF)(CF3)(F)2	C(CC[6]H)(CCFF)(OPd)	114.9170	0.000	1	114.9170	0.000	1	114.9170	0.000	1	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	N-3:C-4:N-2:	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6]Zn)(CCFF)(NC)	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6]Zn)(CCFF)(NC)	116.7805	1.766	2	116.7805	3.118	2	114.7331	4.177	43	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	N-3:C-4:N-2:	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6a]Ag)(CCFF)(NC)	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6a]Ag)(CCFF)(NC)	115.8650	1.097	2	115.8650	1.204	2	114.7331	4.177	43	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	N-3:C-4:N-2:	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6a]Cu)(CCFF)(NC)	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6a]Cu)(CCFF)(NC)	114.6798	2.229	29	114.6798	4.967	29	114.7331	4.177	43	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	N-3:C-4:N-2:	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6a]H)(CCFF)(NC)	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6a]H)(CCFF)(NC)	113.9905	0.391	4	113.9905	0.153	4	114.7331	4.177	43	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	N-3:C-4:N-2:	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6a]Li)(CCFF)(NC)	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6a]Li)(CCFF)(NC)	114.3235	1.854	4	114.3235	3.436	4	114.7331	4.177	43	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	N-3:C-4:N-2:	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6a]Zn)(CCFF)(NC)	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	C(NC[6a]Zn)(CCFF)(NC)	114.6310	2.707	2	114.6310	7.327	2	114.7331	4.177	43	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:O-2:	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]H)(CCHH)(OC)	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]H)(CCHH)(OC)	113.7820	0.000	1	113.7820	0.000	1	112.4039	4.343	22	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:O-2:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[5]C)(CCHH)(OSi)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[5]C)(CCHH)(OSi)	112.2687	0.936	4	112.2687	0.875	4	112.4039	4.343	22	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:O-2:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6]N)(CCHH)(OZn)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6]N)(CCHH)(OZn)	113.9590	0.683	2	113.9590	0.467	2	112.4039	4.343	22	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:O-2:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6a]C)(CCHH)(OCu)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6a]C)(CCHH)(OCu)	112.1407	2.394	15	112.1407	5.732	15	112.4039	4.343	22	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:S-2:	C(CCHH)(CCS)(H)2	C(CCHH)2(H)2	C(CC[6a]S)(CCHH)(SNi)	C(CCHH)(CCS)(H)2	C(CCHH)2(H)2	C(CC[6a]S)(CCHH)(SNi)	114.9260	0.000	1	114.9260	0.000	1	114.9260	0.000	1	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-2:	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NB[5x3,4,9x5,6,6]H)(CCHH)(ON)	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(NB[5x3,4,9x5,6,6]H)(CCHH)(ON)	112.3090	1.008	2	112.3090	1.017	2	112.2659	4.023	7	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-2:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6]H)(CCHH)(OH)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(NC[6]H)(CCHH)(OH)	114.5105	0.039	2	114.5105	0.002	2	112.2659	4.023	7	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-2:	C(CCHH)(CNO)(H)2	C(CC[5a]2C)(CCHH)(H)2	C(NC[6]H)(CCHH)(OLi)	C(CCHH)(CNO)(H)2	C(CC[5a]2C)(CCHH)(H)2	C(NC[6]H)(CCHH)(OLi)	110.7407	1.740	3	110.7407	3.029	3	112.2659	4.023	7	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:2:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	N-3:C-4:O-2:	C(CHHN)(CNO)(H)2	C(NFeCC)(CCHH)(H)2	C(NC[6a]H)(CCHH)(OFe)	C(CHHN)(CNO)(H)2	C(NFeCC)(CCHH)(H)2	C(NC[6a]H)(CCHH)(OFe)	113.2530	0.000	1	113.2530	0.000	1	113.2530	0.000	1	113.8319	5.261	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:3:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-3:C-4:C-3:	C(CCFF)(CCC)(F)2	C(CCFF)(CF3)(F)2	C(CC[6]C)(CCFF)(CCC)	C(CCFF)(CCC)(F)2	C(CCFF)(CF3)(F)2	C(CC[6]C)(CCFF)(CCC)	115.0820	0.277	2	115.0820	0.077	2	115.0820	0.077	2	113.9694	4.457	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:3:	C-4:C-3:F-1:F-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(F)2	C(CCFF)(CCHH)(H)2	C(CC[6a]O)(CCFF)(CCC)	C(CCHH)(CCC)(F)2	C(CCFF)(CCHH)(H)2	C(CC[6a]O)(CCFF)(CCC)	117.9760	0.252	2	117.9760	0.063	2	117.9760	0.063	2	113.9694	4.457	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCCO)(CCHH)(H)2	C(CC[3]O)(CCHH)(CCC)	C(CCHH)(CCC)(H)2	C(CCCO)(CCHH)(H)2	C(CC[3]O)(CCHH)(CCC)	111.7170	0.309	3	111.7170	0.096	3	112.9134	1.941	10	113.9694	4.457	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CC[5a]H)(CCHH)(CHO)	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CC[5a]H)(CCHH)(CHO)	112.2330	0.000	1	112.2330	0.000	1	112.9134	1.941	10	113.9694	4.457	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CC[5a]H)(CCHH)(CCO)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CC[5a]H)(CCHH)(CCO)	115.5240	0.000	1	115.5240	0.000	1	112.9134	1.941	10	113.9694	4.457	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CC[6a]H)(CCHH)(CCO)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CC[6a]H)(CCHH)(CCO)	113.2452	1.135	5	113.2452	1.288	5	112.9134	1.941	10	113.9694	4.457	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:N-3:	C(CCHH)(CCN)(H)2	C(CCHH)(CHHO)(H)2	C(CC[6a]C)(CCHH)(NHS)	C(CCHH)(CCN)(H)2	C(CCHH)(CHHO)(H)2	C(CC[6a]C)(CCHH)(NHS)	114.8870	0.000	1	114.8870	0.000	1	114.8870	0.000	1	113.9694	4.457	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	S-3:C-4:C-3:	C(CCHH)(CCS)(H)2	C(CCHH)2(H)2	C(SC[6a]O)(CCHH)(CSeC)	C(CCHH)(CCS)(H)2	C(CCHH)2(H)2	C(SC[6a]O)(CCHH)(CSeC)	111.8970	0.000	1	111.8970	0.000	1	111.8970	0.000	1	113.9694	4.457	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[3]HH)(CC[6a]C)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C(C[6a]C[5,6a]C[6a])(CCHH)(CHH)	C(CC[3]HH)(CC[6a]C)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C(C[6a]C[5,6a]C[6a])(CCHH)(CHH)	112.0960	0.000	1	112.0960	0.000	1	112.0960	0.000	1	113.9694	4.457	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-3:C-4:C-3:	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(CC[6a]H)(CCHH)(COO)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(CC[6a]H)(CCHH)(COO)	112.7190	0.000	1	112.7190	0.000	1	112.7190	0.000	1	113.9694	4.457	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[5]HH)(CC[6a]C)(H)2	C(C[5]C[5,6a]N[5a]C[5])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[5]HH)(CC[6a]C)(H)2	C(C[5]C[5,6a]N[5a]C[5])(CCHH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	116.7970	0.000	1	116.7970	0.000	1	116.7970	0.000	1	113.9694	4.457	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:3:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	N-3:C-4:O-3:	C(CHHN)(CNO)(H)2	C(NLiCC)(CCHH)(H)2	C(NC[6a]Cu)(CCHH)(OLi2)	C(CHHN)(CNO)(H)2	C(NLiCC)(CCHH)(H)2	C(NC[6a]Cu)(CCHH)(OLi2)	115.7420	0.000	1	115.7420	0.000	1	115.7420	0.000	1	113.9694	4.457	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(H)2	C(CC[6a]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(H)2	C(CC[6a]H)(CCHH)(CH3)	116.5360	0.000	1	116.5360	0.000	1	115.0660	5.142	14	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]B)(CCHH)2	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]B)(CCHH)2	114.8457	0.569	4	114.8457	0.324	4	115.0660	5.142	14	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CC[6]H)(CCHH)(CH3)	116.4260	2.369	5	116.4260	5.611	5	115.0660	5.142	14	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CN[5]I)(CCHH)2	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CN[5]I)(CCHH)2	111.7890	1.086	2	111.7890	1.180	2	115.0660	5.142	14	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(H)2	C(CC[3x5,6]CH)(CCHH)(H)2	C(CC[5,5,6]H)(CCCH)(CCHH)	C(CCHH)(CCC)(H)2	C(CC[3x5,6]CH)(CCHH)(H)2	C(CC[5,5,6]H)(CCCH)(CCHH)	116.7490	0.000	1	116.7490	0.000	1	115.0660	5.142	14	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(H)2	C(CC[5a]HH)(CCHH)(H)2	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(CC[5a]HH)(CCHH)(H)2	C(CC[6]H)(CCHH)(CH3)	112.5480	0.000	1	112.5480	0.000	1	115.0660	5.142	14	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CC[3]HH)(CCC)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C(CC[5,6]H)(CCCH)(CCHH)	C(CC[3]HH)(CCC)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C(CC[5,6]H)(CCCH)(CCHH)	113.3345	1.351	2	113.3345	1.826	2	113.6833	1.278	3	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CC[3]HH)(CCC)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(CC[5]H)(CCHH)(CH3)	C(CC[3]HH)(CCC)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(CC[5]H)(CCHH)(CH3)	114.3810	0.000	1	114.3810	0.000	1	113.6833	1.278	3	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[4]-3:C-4:C-4:	C(CC[5,6]HH)(CC[4]C)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C(C[4]C[4]2)(CCHH)(CH3)	C(CC[5,6]HH)(CC[4]C)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C(C[4]C[4]2)(CCHH)(CH3)	114.6352	0.977	4	114.6352	0.954	4	114.8650	0.980	5	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[4]-3:C-4:C-4:	C(CC[5,6]HH)(CC[4]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C(C[4]C[4]2)(CCHH)(CH3)	C(CC[5,6]HH)(CC[4]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C(C[4]C[4]2)(CCHH)(CH3)	115.7840	0.000	1	115.7840	0.000	1	114.8650	0.980	5	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[5,6]HH)(CC[5]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5,6]HH)(CC[5]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C(C[5]C[5]O[5])(CCHH)(CH3)	116.6860	0.000	1	116.6860	0.000	1	116.6860	0.000	1	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CC[5]H)(CCHH)(CH3)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CC[5]H)(CCHH)(CH3)	113.9490	0.000	1	113.9490	0.000	1	113.9490	0.000	1	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]O[5])(CCHH)(CH3)	111.4640	0.000	1	111.4640	0.000	1	116.6374	14.619	7	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	117.4997	3.361	6	117.4997	11.298	6	116.6374	14.619	7	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[6]HH)(CC[5]C)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C(C[5]C[5,5]C[5])(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C(C[5]C[5,5]C[5])(CCHH)(CH3)	124.1920	0.000	1	124.1920	0.000	1	114.3679	18.929	7	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[6]HH)(CC[5]C)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CH3)	112.2690	0.000	1	112.2690	0.000	1	114.3679	18.929	7	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[6]HH)(CC[5]C)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	112.8228	0.424	5	112.8228	0.180	5	114.3679	18.929	7	115.1045	8.245	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(Cl)(H)	C(CClCH)(CH3)(H)2	C(CClCH)(O)2	C(CCHH)(COO)(Cl)(H)	C(CClCH)(CH3)(H)2	C(CClCH)(O)2	111.9610	0.000	1	111.9610	0.000	1	111.9610	0.000	1	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CCHH)(CHH)(H)2	C(CBHH)(CCHH)(H)2	C(CCHH)(H)2	C(CCHH)(CHH)(H)2	C(CBHH)(CCHH)(H)2	C(CCHH)(H)2	111.9460	0.000	1	111.9460	0.000	1	111.0168	186.120	69	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CCHH)(CHH)(H)2	C(CCHH)(CCHS)(H)2	C(CCHH)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)(CCHS)(H)2	C(CCHH)(H)2	109.7540	0.000	1	109.7540	0.000	1	111.0168	186.120	69	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CCHH)(CHH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(H)2	110.0630	14.718	19	110.0630	216.622	19	111.0168	186.120	69	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CCHH)(CHH)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(H)2	113.6536	6.022	5	113.6536	36.260	5	111.0168	186.120	69	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CCHH)(CHH)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(H)2	101.8922	9.543	19	101.8922	91.067	19	111.0168	186.120	69	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CCHH)(CHH)(H)2	C(CCHH)2(H)2	C(CCHH)(H)2	C(CCHH)(CHH)(H)2	C(CCHH)2(H)2	C(CCHH)(H)2	119.1659	13.961	21	119.1659	194.908	21	111.0168	186.120	69	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CCHH)(CHH)(H)2	C(CC[5]HO)(CCHH)(H)2	C(CCHH)(H)2	C(CCHH)(CHH)(H)2	C(CC[5]HO)(CCHH)(H)2	C(CCHH)(H)2	112.3680	0.000	1	112.3680	0.000	1	111.0168	186.120	69	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CCHH)(CHH)(H)2	C(CN[6]HH)(CCHH)(H)2	C(CCHH)(H)2	C(CCHH)(CHH)(H)2	C(CN[6]HH)(CCHH)(H)2	C(CCHH)(H)2	114.0955	4.771	2	114.0955	22.761	2	111.0168	186.120	69	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:O-1:	C(CCHH)(CHO)(H)2	C(CC[5]HH)(CCHH)(H)2	C(CCHH)(H)(O)	C(CCHH)(CHO)(H)2	C(CC[5]HH)(CCHH)(H)2	C(CCHH)(H)(O)	115.3350	0.000	1	115.3350	0.000	1	115.3350	0.000	1	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(O)2	C(CCHH)(COO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(O)2	113.8230	0.000	1	113.8230	0.000	1	114.7076	4.796	178	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(O)2	C(CCHH)(COO)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(O)2	114.1403	2.306	9	114.1403	5.317	9	114.7076	4.796	178	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(O)2	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(O)2	115.1100	0.000	1	115.1100	0.000	1	114.7076	4.796	178	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(O)2	C(CCHH)(COO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(O)2	115.1947	2.216	4	115.1947	4.910	4	114.7076	4.796	178	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(O)2	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(O)2	114.8065	2.119	142	114.8065	4.492	142	114.7076	4.796	178	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(O)2	C(CCHH)(COO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(O)2	114.5374	2.513	18	114.5374	6.313	18	114.7076	4.796	178	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(H)2	C(CC[6a]C[6]H)(CCHH)(H)2	C(CCHH)(O)2	C(CCHH)(COO)(H)2	C(CC[6a]C[6]H)(CCHH)(H)2	C(CCHH)(O)2	108.6650	0.000	1	108.6650	0.000	1	114.7076	4.796	178	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(O)2	C(CCHH)(COO)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(O)2	114.0590	2.640	2	114.0590	6.971	2	114.7076	4.796	178	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:H-1:H-1:	C(CHHN)(CHH)(H)2	C(CCHH)(NC3)(H)2	C(CCHH)(H)2	C(CHHN)(CHH)(H)2	C(CCHH)(NC3)(H)2	C(CCHH)(H)2	112.0840	0.000	1	112.0840	0.000	1	102.4073	126.704	3	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:H-1:H-1:	C(CHHN)(CHH)(H)2	C(CCHH)(NH3)(H)2	C(CCHH)(H)2	C(CHHN)(CHH)(H)2	C(CCHH)(NH3)(H)2	C(CCHH)(H)2	97.5690	10.628	2	97.5690	112.950	2	102.4073	126.704	3	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:O-1:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCCH)(H)2	C(CCHH)(O)2	C(CHHN)(COO)(H)2	C(CCHH)(NCCH)(H)2	C(CCHH)(O)2	113.6585	1.481	2	113.6585	2.195	2	114.0166	2.030	20	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:O-1:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCHH)(H)2	C(CCHH)(O)2	C(CHHN)(COO)(H)2	C(CCHH)(NCHH)(H)2	C(CCHH)(O)2	115.0500	1.297	3	115.0500	1.681	3	114.0166	2.030	20	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:O-1:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NH3)(H)2	C(CCHH)(O)2	C(CHHN)(COO)(H)2	C(CCHH)(NH3)(H)2	C(CCHH)(O)2	113.8576	1.444	15	113.8576	2.084	15	114.0166	2.030	20	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:P-4:H-1:H-1:	C-4:O-1:O-1:	C(CHHP)(COO)(H)2	C(CCHH)(PO3)(H)2	C(CCHH)(O)2	C(CHHP)(COO)(H)2	C(CCHH)(PO3)(H)2	C(CCHH)(O)2	115.6220	0.648	2	115.6220	0.420	2	115.6220	0.420	2	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CC[5]HH)(CHH)(H)2	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	C(CCHH)(H)2	C(CC[5]HH)(CHH)(H)2	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	C(CCHH)(H)2	112.6690	0.000	1	112.6690	0.000	1	111.0117	25.215	3	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CC[5]HH)(CHH)(H)2	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C(CCHH)(H)2	C(CC[5]HH)(CHH)(H)2	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C(CCHH)(H)2	105.3710	0.000	1	105.3710	0.000	1	111.0117	25.215	3	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CC[5]HH)(CHH)(H)2	C(C[5]C[5]2Rh)(CCHH)(H)2	C(CCHH)(H)2	C(CC[5]HH)(CHH)(H)2	C(C[5]C[5]2Rh)(CCHH)(H)2	C(CCHH)(H)2	114.9950	0.000	1	114.9950	0.000	1	111.0117	25.215	3	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CCHH)(O)2	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CCHH)(O)2	116.2510	0.000	1	116.2510	0.000	1	116.2510	0.000	1	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CN[6]HH)(COO)(H)2	C(N[6]C[6]2H)(CCHH)(H)2	C(CCHH)(O)2	C(CN[6]HH)(COO)(H)2	C(N[6]C[6]2H)(CCHH)(H)2	C(CCHH)(O)2	114.1700	0.000	1	114.1700	0.000	1	114.1700	0.000	1	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:C-1:C-1:	C(CHHP)(CCC)(H)2	C(PPtCC)(CCHH)(H)2	C(CCHH)(C)2	C(CHHP)(CCC)(H)2	C(PPtCC)(CCHH)(H)2	C(CCHH)(C)2	110.2350	0.000	1	110.2350	0.000	1	110.2350	0.000	1	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CHHP)(CHH)(H)2	C(PPtCC)(CCHH)(H)2	C(CCHH)(H)2	C(CHHP)(CHH)(H)2	C(PPtCC)(CCHH)(H)2	C(CCHH)(H)2	115.1870	0.000	1	115.1870	0.000	1	115.1870	0.000	1	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CHHP)(COO)(H)2	C(PC[6a]2C)(CCHH)(H)2	C(CCHH)(O)2	C(CHHP)(COO)(H)2	C(PC[6a]2C)(CCHH)(H)2	C(CCHH)(O)2	111.6840	0.000	1	111.6840	0.000	1	112.8903	6.892	4	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CHHP)(COO)(H)2	C(PC[6a]2Ru)(CCHH)(H)2	C(CCHH)(O)2	C(CHHP)(COO)(H)2	C(PC[6a]2Ru)(CCHH)(H)2	C(CCHH)(O)2	116.0830	0.000	1	116.0830	0.000	1	112.8903	6.892	4	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CHHP)(COO)(H)2	C(PC[6a]3)(CCHH)(H)2	C(CCHH)(O)2	C(CHHP)(COO)(H)2	C(PC[6a]3)(CCHH)(H)2	C(CCHH)(O)2	113.7750	0.000	1	113.7750	0.000	1	112.8903	6.892	4	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CHHP)(COO)(H)2	C(PFeCC)(CCHH)(H)2	C(CCHH)(O)2	C(CHHP)(COO)(H)2	C(PFeCC)(CCHH)(H)2	C(CCHH)(O)2	110.0190	0.000	1	110.0190	0.000	1	112.8903	6.892	4	113.5602	52.759	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:Br-1:F-1:	C[5]-4:C-4:H-1:O-1:	C-4:O-2:O-1:	C(CC[5]HO)(COO)(Br)(F)	C(C[5]C[5]O[5]H)(CBrCF)(H)(O)	C(CBrCF)(OC)(O)	C(CC[5]HO)(COO)(Br)(F)	C(C[5]C[5]O[5]H)(CBrCF)(H)(O)	C(CBrCF)(OC)(O)	117.2020	0.000	1	117.2020	0.000	1	117.2020	0.000	1	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(Br)(H)	C(CBrCH)(CCHH)(H)2	C(CBrCH)(OC)(O)	C(CCHH)(COO)(Br)(H)	C(CBrCH)(CCHH)(H)2	C(CBrCH)(OC)(O)	114.6630	0.000	1	114.6630	0.000	1	112.9267	3.587	4	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(Br)(H)	C(CBrCH)(CCHH)(H)2	C(CBrCH)(OH)(O)	C(CCHH)(COO)(Br)(H)	C(CBrCH)(CCHH)(H)2	C(CBrCH)(OH)(O)	113.0780	1.882	2	113.0780	3.543	2	112.9267	3.587	4	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(Br)(H)	C(CN[5]HH)(CBrCH)(H)2	C(CBrCH)(OC)(O)	C(CCHH)(COO)(Br)(H)	C(CN[5]HH)(CBrCH)(H)2	C(CBrCH)(OC)(O)	110.8880	0.000	1	110.8880	0.000	1	112.9267	3.587	4	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:O-2:O-1:	C(CCFF)(COO)(F)2	C(CCFF)(CF3)(F)2	C(CCFF)(OMo)(O)	C(CCFF)(COO)(F)2	C(CCFF)(CF3)(F)2	C(CCFF)(OMo)(O)	112.9493	1.267	6	112.9493	1.606	6	112.6363	1.511	8	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:O-2:O-1:	C(CCFF)(COO)(F)2	C(CCFF)2(F)2	C(CCFF)(OH)(O)	C(CCFF)(COO)(F)2	C(CCFF)2(F)2	C(CCFF)(OH)(O)	111.3870	0.000	1	111.3870	0.000	1	112.6363	1.511	8	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:O-2:O-1:	C(CCFF)(COO)(F)2	C(CCFF)2(F)2	C(CCFF)(OPd)(O)	C(CCFF)(COO)(F)2	C(CCFF)2(F)2	C(CCFF)(OPd)(O)	112.0070	0.000	1	112.0070	0.000	1	112.6363	1.511	8	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(F)2	C(CC[6a]2H)(CCFF)(H)2	C(CCFF)(OC)(O)	C(CCHH)(COO)(F)2	C(CC[6a]2H)(CCFF)(H)2	C(CCFF)(OC)(O)	118.7330	0.000	1	118.7330	0.000	1	118.7330	0.000	1	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(F)2	C(C[5]C[5,6a]2C[5])(CCFF)(H)2	C(CCFF)(OC)(O)	C(CC[5]HH)(COO)(F)2	C(C[5]C[5,6a]2C[5])(CCFF)(H)2	C(CCFF)(OC)(O)	116.8565	0.641	2	116.8565	0.411	2	115.6073	7.605	11	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(F)2	C(C[5]C[5,6a]O[5]H)(CCFF)(H)2	C(CCFF)(OC)(O)	C(CC[5]HH)(COO)(F)2	C(C[5]C[5,6a]O[5]H)(CCFF)(H)2	C(CCFF)(OC)(O)	112.4130	0.000	1	112.4130	0.000	1	115.6073	7.605	11	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(F)2	C(C[5]C[5]2C)(CCFF)(H)2	C(CCFF)(OC)(O)	C(CC[5]HH)(COO)(F)2	C(C[5]C[5]2C)(CCFF)(H)2	C(CCFF)(OC)(O)	115.5924	3.206	7	115.5924	10.280	7	115.6073	7.605	11	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(F)2	C(C[5]C[5]O[5]H)(CCFF)(H)2	C(CCFF)(OC)(O)	C(CC[5]HH)(COO)(F)2	C(C[5]C[5]O[5]H)(CCFF)(H)2	C(CCFF)(OC)(O)	116.4070	0.000	1	116.4070	0.000	1	115.6073	7.605	11	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C[6,6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6,6]HH)(COO)(F)2	C(C[6,6]C[6,6]C[6]2)(CCFF)(H)2	C(CCFF)(OC)(O)	C(CC[6,6]HH)(COO)(F)2	C(C[6,6]C[6,6]C[6]2)(CCFF)(H)2	C(CCFF)(OC)(O)	113.9050	0.000	1	113.9050	0.000	1	113.9050	0.000	1	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:F-1:F-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(F)2	C(C[6]C[6,6a]C[6]C)(CCFF)(H)2	C(CCFF)(OC)(O)	C(CC[6]HH)(COO)(F)2	C(C[6]C[6,6a]C[6]C)(CCFF)(H)2	C(CCFF)(OC)(O)	116.8060	0.000	1	116.8060	0.000	1	116.8060	0.000	1	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	B[5,5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CB[5,5]HH)(COO)(H)2	C(B[5,5]N[5,5]O[5]2)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CB[5,5]HH)(COO)(H)2	C(B[5,5]N[5,5]O[5]2)(CCHH)(H)2	C(CCHH)(OC)(O)	113.4000	0.000	1	113.4000	0.000	1	113.4000	0.000	1	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:F-1:F-1:	C-4:O-2:O-1:	C(CCFF)(COO)(H)2	C(CCFF)(CCHH)(F)2	C(CCHH)(OH)(O)	C(CCFF)(COO)(H)2	C(CCFF)(CCHH)(F)2	C(CCHH)(OH)(O)	114.9660	0.000	1	114.9660	0.000	1	114.8305	0.037	2	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:F-1:F-1:	C-4:O-2:O-1:	C(CCFF)(COO)(H)2	C(CCHH)(CHHN)(F)2	C(CCHH)(OH)(O)	C(CCFF)(COO)(H)2	C(CCHH)(CHHN)(F)2	C(CCHH)(OH)(O)	114.6950	0.000	1	114.6950	0.000	1	114.8305	0.037	2	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-2:H-1:	C(CCHH)(CCH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C(CCHH)(CC)(H)	C(CCHH)(CCH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C(CCHH)(CC)(H)	112.2940	0.000	1	112.2940	0.000	1	112.2940	0.000	1	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-2:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CC)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CC)(O)	115.4970	0.000	1	115.4970	0.000	1	115.4970	0.000	1	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:H-1:	C(CCHH)(CHN)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(NN)(H)	C(CCHH)(CHN)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(NN)(H)	114.6625	0.097	2	114.6625	0.009	2	114.3536	2.198	16	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:H-1:	C(CCHH)(CHN)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(NN)(H)	C(CCHH)(CHN)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(NN)(H)	115.1540	0.520	8	115.1540	0.270	8	114.3536	2.198	16	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:H-1:	C(CCHH)(CHN)(H)2	C(CCHH)2(H)2	C(CCHH)(NN)(H)	C(CCHH)(CHN)(H)2	C(CCHH)2(H)2	C(CCHH)(NN)(H)	113.2772	2.078	5	113.2772	4.317	5	114.3536	2.198	16	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:H-1:	C(CCHH)(CHN)(H)2	C(CCHH)2(H)2	C(CCHH)(NO)(H)	C(CCHH)(CHN)(H)2	C(CCHH)2(H)2	C(CCHH)(NO)(H)	112.7140	0.000	1	112.7140	0.000	1	114.3536	2.198	16	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(NC)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(NC)(O)	116.2430	0.000	1	116.2430	0.000	1	113.4625	4.556	6	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CN3)(H)2	C(CCHH)(NN)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CN3)(H)2	C(CCHH)(NN)(O)	109.6810	0.000	1	109.6810	0.000	1	113.4625	4.556	6	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NC)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NC)(O)	113.4115	0.317	2	113.4115	0.101	2	113.4625	4.556	6	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NN)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NN)(O)	114.1450	0.000	1	114.1450	0.000	1	113.4625	4.556	6	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:O-1:	C(CCHH)(CNO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(NH)(O)	C(CCHH)(CNO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(NH)(O)	113.8830	0.000	1	113.8830	0.000	1	113.4625	4.556	6	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CBrHH)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CBrHH)(CCHH)(H)2	C(CCHH)(OC)(O)	112.0270	0.000	1	112.0270	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(OC)(O)	112.4767	0.228	4	112.4767	0.052	4	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(OH)(O)	113.3567	1.755	3	113.3567	3.079	3	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCCN)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCCN)(CCHH)(H)2	C(CCHH)(OC)(O)	112.6187	1.627	6	112.6187	2.648	6	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(OC)(O)	114.3437	3.375	3	114.3437	11.393	3	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(OH)(O)	109.4185	1.399	2	109.4185	1.958	2	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCHI)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCHI)(H)2	C(CCHH)(OC)(O)	114.4297	2.180	3	114.4297	4.751	3	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(OC)(O)	113.2004	1.651	29	113.2004	2.726	29	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(OH)(O)	113.2517	1.904	27	113.2517	3.625	27	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)(OC)(O)	113.0785	2.204	6	113.0785	4.858	6	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(OC)(O)	114.0430	0.000	1	114.0430	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(OH)(O)	114.3505	0.952	4	114.3505	0.906	4	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(OPt)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(OPt)(O)	116.8150	0.000	1	116.8150	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(OC)(O)	113.3007	1.354	11	113.3007	1.832	11	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(OH)(O)	114.3373	1.422	29	114.3373	2.022	29	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(OSn)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(OSn)(O)	117.0260	0.000	1	117.0260	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(OC)(O)	113.1887	1.408	3	113.1887	1.983	3	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(OH)(O)	114.3203	0.995	4	114.3203	0.991	4	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CHHP)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CHHP)(H)2	C(CCHH)(OH)(O)	115.1480	0.000	1	115.1480	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CHHS)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CHHS)(H)2	C(CCHH)(OC)(O)	116.5370	0.000	1	116.5370	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CHHS)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CHHS)(H)2	C(CCHH)(OH)(O)	114.3220	1.226	2	114.3220	1.503	2	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CHHW)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CHHW)(H)2	C(CCHH)(OH)(O)	114.4360	0.000	1	114.4360	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CN3)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CN3)(H)2	C(CCHH)(OC)(O)	111.0010	0.000	1	111.0010	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CN3)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CN3)(H)2	C(CCHH)(OH)(O)	111.0490	0.000	1	111.0490	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)(CSe3)(H)2	C(CCHH)(OSi)(O)	C(CCHH)(COO)(H)2	C(CCHH)(CSe3)(H)2	C(CCHH)(OSi)(O)	113.2160	0.000	1	113.2160	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OB)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OB)(O)	113.1190	1.743	4	113.1190	3.040	4	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OC)(O)	113.5819	1.419	59	113.5819	2.014	59	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OCo)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OCo)(O)	116.7110	0.000	1	116.7110	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OH)(O)	114.5541	1.685	500	114.5541	2.839	500	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OMn)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OMn)(O)	114.8620	0.733	2	114.8620	0.537	2	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(ON)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(ON)(O)	111.3420	0.000	1	111.3420	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(ONi)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(ONi)(O)	112.9735	0.650	2	112.9735	0.422	2	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OO)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OO)(O)	111.7760	0.000	1	111.7760	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(ORh)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(ORh)(O)	116.0340	0.000	1	116.0340	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OSn)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OSn)(O)	111.9290	0.000	1	111.9290	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[3]HH)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CC[3]HH)(CCHH)(H)2	C(CCHH)(OC)(O)	111.6787	1.777	6	111.6787	3.158	6	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(OC)(O)	112.7990	1.235	21	112.7990	1.526	21	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(OH)(O)	112.1450	1.997	70	112.1450	3.987	70	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[5]HH)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CC[5]HH)(CCHH)(H)2	C(CCHH)(OH)(O)	112.2830	1.044	2	112.2830	1.089	2	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[5]HO)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CC[5]HO)(CCHH)(H)2	C(CCHH)(OC)(O)	115.7910	0.000	1	115.7910	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[6]CH)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CC[6]CH)(CCHH)(H)2	C(CCHH)(OH)(O)	113.3840	0.000	1	113.3840	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[6]HH)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CC[6]HH)(CCHH)(H)2	C(CCHH)(OC)(O)	113.9310	0.000	1	113.9310	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[6]HH)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CC[6]HH)(CCHH)(H)2	C(CCHH)(OH)(O)	114.0770	0.000	1	114.0770	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[6a]C[6]C)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CC[6a]C[6]C)(CCHH)(H)2	C(CCHH)(OC)(O)	114.0080	0.000	1	114.0080	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(OB)(O)	C(CCHH)(COO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(OB)(O)	112.7227	2.514	3	112.7227	6.320	3	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(OH)(O)	114.7202	1.157	4	114.7202	1.339	4	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CC[6a]HN)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CC[6a]HN)(CCHH)(H)2	C(CCHH)(OC)(O)	111.9710	0.000	1	111.9710	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CN[3]HN)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CN[3]HN)(CCHH)(H)2	C(CCHH)(OC)(O)	113.0340	0.000	1	113.0340	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CN[5]CH)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CN[5]CH)(CCHH)(H)2	C(CCHH)(OH)(O)	115.2100	0.000	1	115.2100	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(OC)(O)	113.3315	1.453	2	113.3315	2.112	2	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(OH)(O)	114.3744	1.265	12	114.3744	1.601	12	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(OO)(O)	C(CCHH)(COO)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(OO)(O)	111.0820	0.000	1	111.0820	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CN[5a]HH)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CN[5a]HH)(CCHH)(H)2	C(CCHH)(OC)(O)	111.9550	0.000	1	111.9550	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CN[6]HH)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CN[6]HH)(CCHH)(H)2	C(CCHH)(OC)(O)	111.8910	1.534	2	111.8910	2.354	2	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CN[6]HH)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	C(CN[6]HH)(CCHH)(H)2	C(CCHH)(OH)(O)	113.7260	0.195	2	113.7260	0.038	2	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(H)2	C(CRuCH)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	C(CRuCH)(CCHH)(H)2	C(CCHH)(OC)(O)	113.3200	0.000	1	113.3200	0.000	1	113.9968	3.465	853	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:S-2:O-1:	C(CCHH)(COS)(H)2	C(CCHH)2(H)2	C(CCHH)(SC)(O)	C(CCHH)(COS)(H)2	C(CCHH)2(H)2	C(CCHH)(SC)(O)	111.8652	1.369	5	111.8652	1.875	5	111.8652	1.875	5	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCCH)(H)2	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	C(CCHH)(NCCH)(H)2	C(CCHH)(OC)(O)	112.7005	2.650	2	112.7005	7.020	2	113.0794	1.961	13	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCCH)(H)2	C(CCHH)(OH)(O)	C(CHHN)(COO)(H)2	C(CCHH)(NCCH)(H)2	C(CCHH)(OH)(O)	112.0545	1.330	2	112.0545	1.769	2	113.0794	1.961	13	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCHH)(H)2	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	C(CCHH)(NCHH)(H)2	C(CCHH)(OC)(O)	111.1680	0.000	1	111.1680	0.000	1	113.0794	1.961	13	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCHH)(H)2	C(CCHH)(OH)(O)	C(CHHN)(COO)(H)2	C(CCHH)(NCHH)(H)2	C(CCHH)(OH)(O)	113.7150	0.000	1	113.7150	0.000	1	113.0794	1.961	13	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NCHH)(H)2	C(CCHH)(OZn)(O)	C(CHHN)(COO)(H)2	C(CCHH)(NCHH)(H)2	C(CCHH)(OZn)(O)	113.7250	0.000	1	113.7250	0.000	1	113.0794	1.961	13	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(CCHH)(NH3)(H)2	C(CCHH)(OH)(O)	C(CHHN)(COO)(H)2	C(CCHH)(NH3)(H)2	C(CCHH)(OH)(O)	113.6523	1.088	6	113.6523	1.183	6	113.0794	1.961	13	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:P-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHP)(COO)(H)2	C(CCHH)(PCOO)(H)2	C(CCHH)(OC)(O)	C(CHHP)(COO)(H)2	C(CCHH)(PCOO)(H)2	C(CCHH)(OC)(O)	113.1680	0.000	1	113.1680	0.000	1	114.2420	0.778	4	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:P-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHP)(COO)(H)2	C(CCHH)(PO3)(H)2	C(CCHH)(OH)(O)	C(CHHP)(COO)(H)2	C(CCHH)(PO3)(H)2	C(CCHH)(OH)(O)	114.6000	0.630	3	114.6000	0.397	3	114.2420	0.778	4	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:Si-4:H-1:H-1:	C-4:O-2:O-1:	C(CSiHH)(COO)(H)2	C(CCHH)(SiO3)(H)2	C(CCHH)(OC)(O)	C(CSiHH)(COO)(H)2	C(CCHH)(SiO3)(H)2	C(CCHH)(OC)(O)	112.7245	2.604	4	112.7245	6.782	4	112.7245	6.782	4	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[3,6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[3,6]HH)(COO)(H)2	C(C[3,6]C[3,6,6]C[3]C[6])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[3,6]HH)(COO)(H)2	C(C[3,6]C[3,6,6]C[3]C[6])(CCHH)(H)2	C(CCHH)(OH)(O)	113.6610	0.000	1	113.6610	0.000	1	113.5505	0.024	2	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[3,6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[3,6]HH)(COO)(H)2	C(C[3,6]C[3,6,6]C[5,6]C[3])(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[3,6]HH)(COO)(H)2	C(C[3,6]C[3,6,6]C[5,6]C[3])(CCHH)(H)2	C(CCHH)(OC)(O)	113.4400	0.000	1	113.4400	0.000	1	113.5505	0.024	2	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[3]HH)(COO)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[3]HH)(COO)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(CCHH)(OC)(O)	112.7400	0.489	5	112.7400	0.239	5	112.7400	0.239	5	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[3x6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[3x6]HH)(COO)(H)2	C(C[3x6]C[6,6,6a]3)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[3x6]HH)(COO)(H)2	C(C[3x6]C[6,6,6a]3)(CCHH)(H)2	C(CCHH)(OC)(O)	111.7000	0.000	1	111.7000	0.000	1	111.7000	0.000	1	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[4,5,5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[4,5,5]HH)(COO)(H)2	C(C[4,5,5]C[4,5]2N[5,5])(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[4,5,5]HH)(COO)(H)2	C(C[4,5,5]C[4,5]2N[5,5])(CCHH)(H)2	C(CCHH)(OH)(O)	113.3110	0.000	1	113.3110	0.000	1	113.3110	0.000	1	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[4]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[4]HH)(COO)(H)2	C(C[4]C[4,5]C[4]H)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[4]HH)(COO)(H)2	C(C[4]C[4,5]C[4]H)(CCHH)(H)2	C(CCHH)(OC)(O)	106.5950	0.000	1	106.5950	0.000	1	108.9450	11.045	2	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[4]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[4]HH)(COO)(H)2	C(C[4]C[4]N[4]H)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[4]HH)(COO)(H)2	C(C[4]C[4]N[4]H)(CCHH)(H)2	C(CCHH)(OC)(O)	111.2950	0.000	1	111.2950	0.000	1	108.9450	11.045	2	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:N-2:O-1:	C(CC[5]HH)(CNO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(CCHH)(NC)(O)	C(CC[5]HH)(CNO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(CCHH)(NC)(O)	110.4687	0.006	3	110.4687	0.000	3	110.4687	0.000	3	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C(CCHH)(OC)(O)	114.3120	0.000	1	114.3120	0.000	1	113.2876	2.398	34	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,5]N[5]C)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,5]N[5]C)(CCHH)(H)2	C(CCHH)(OC)(O)	111.2210	0.000	1	111.2210	0.000	1	113.2876	2.398	34	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,6a]2C)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,6a]2C)(CCHH)(H)2	C(CCHH)(OC)(O)	113.4688	0.413	4	113.4688	0.171	4	113.2876	2.398	34	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,6a]2C)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,6a]2C)(CCHH)(H)2	C(CCHH)(OH)(O)	112.6530	0.725	3	112.6530	0.526	3	113.2876	2.398	34	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,6a]C[5]S)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,6a]C[5]S)(CCHH)(H)2	C(CCHH)(OH)(O)	112.4360	0.000	1	112.4360	0.000	1	113.2876	2.398	34	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(CCHH)(OC)(O)	112.1250	1.181	2	112.1250	1.394	2	113.2876	2.398	34	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2Fe)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2Fe)(CCHH)(H)2	C(CCHH)(OC)(O)	114.0730	0.000	1	114.0730	0.000	1	113.2876	2.398	34	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(OC)(O)	112.7534	1.801	12	112.7534	3.242	12	113.2876	2.398	34	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(OH)(O)	114.7960	0.522	3	114.7960	0.272	3	113.2876	2.398	34	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2Mo)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2Mo)(CCHH)(H)2	C(CCHH)(OC)(O)	116.0640	0.000	1	116.0640	0.000	1	113.2876	2.398	34	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(CCHH)(OC)(O)	113.1857	1.060	3	113.1857	1.124	3	113.2876	2.398	34	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(CCHH)(OH)(O)	115.3015	0.957	2	115.3015	0.915	2	113.2876	2.398	34	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C(CCHH)(OC)(O)	111.4270	0.000	1	111.4270	0.000	1	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C(CCHH)(OH)(O)	111.0660	0.000	1	111.0660	0.000	1	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C(CCHH)(OC)(O)	114.7045	1.330	2	114.7045	1.769	2	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[5a,6]C[6]C)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[5a,6]C[6]C)(CCHH)(H)2	C(CCHH)(OC)(O)	112.9055	0.951	2	112.9055	0.905	2	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C(CCHH)(OC)(O)	112.5010	0.000	1	112.5010	0.000	1	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(OC)(O)	112.7043	1.779	4	112.7043	3.165	4	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(OH)(O)	112.1448	1.588	6	112.1448	2.522	6	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6,6a]2C)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6,6a]2C)(CCHH)(H)2	C(CCHH)(OH)(O)	115.1290	0.000	1	115.1290	0.000	1	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(OC)(O)	113.1530	0.000	1	113.1530	0.000	1	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CCHH)(OC)(O)	114.1360	2.264	2	114.1360	5.126	2	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CCHH)(OH)(O)	114.6765	0.517	6	114.6765	0.267	6	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2N)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2N)(CCHH)(H)2	C(CCHH)(OC)(O)	111.4540	0.000	1	111.4540	0.000	1	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2Ru)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2Ru)(CCHH)(H)2	C(CCHH)(OH)(O)	113.7270	0.000	1	113.7270	0.000	1	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C(CCHH)(OC)(O)	113.1510	0.000	1	113.1510	0.000	1	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(H)2	C(C[6]C[6a]C[6]2)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6a]C[6]2)(CCHH)(H)2	C(CCHH)(OH)(O)	113.2030	0.000	1	113.2030	0.000	1	113.2274	2.455	31	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(NCoCC)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	C(NCoCC)(CCHH)(H)2	C(CCHH)(OC)(O)	109.8020	0.000	1	109.8020	0.000	1	112.7920	10.631	9	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(NCuCC)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	C(NCuCC)(CCHH)(H)2	C(CCHH)(OC)(O)	111.0470	0.000	1	111.0470	0.000	1	112.7920	10.631	9	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(NCuCH)(CCHH)(H)2	C(CCHH)(OCu)(O)	C(CHHN)(COO)(H)2	C(NCuCH)(CCHH)(H)2	C(CCHH)(OCu)(O)	114.0990	0.000	1	114.0990	0.000	1	112.7920	10.631	9	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(NFeCC)(CCHH)(H)2	C(CCHH)(OFe)(O)	C(CHHN)(COO)(H)2	C(NFeCC)(CCHH)(H)2	C(CCHH)(OFe)(O)	116.9210	0.011	2	116.9210	0.000	2	112.7920	10.631	9	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(NMnCC)(CCHH)(H)2	C(CCHH)(OMn)(O)	C(CHHN)(COO)(H)2	C(NMnCC)(CCHH)(H)2	C(CCHH)(OMn)(O)	116.3670	0.000	1	116.3670	0.000	1	112.7920	10.631	9	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(NNiCC)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	C(NNiCC)(CCHH)(H)2	C(CCHH)(OC)(O)	109.4350	0.000	1	109.4350	0.000	1	112.7920	10.631	9	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)(COO)(H)2	C(NZnCC)(CCHH)(H)2	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	C(NZnCC)(CCHH)(H)2	C(CCHH)(OC)(O)	110.2680	0.680	2	110.2680	0.463	2	112.7920	10.631	9	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5]HH)(COO)(H)2	C(N[5]C[5]2H)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CN[5]HH)(COO)(H)2	C(N[5]C[5]2H)(CCHH)(H)2	C(CCHH)(OH)(O)	115.8560	0.000	1	115.8560	0.000	1	115.8560	0.000	1	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHP)(COO)(H)2	C(PC[6a]3)(CCHH)(H)2	C(CCHH)(OZn)(O)	C(CHHP)(COO)(H)2	C(PC[6a]3)(CCHH)(H)2	C(CCHH)(OZn)(O)	112.7200	3.671	2	112.7200	13.478	2	112.8078	7.885	9	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHP)(COO)(H)2	C(PC[6a]CC)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CHHP)(COO)(H)2	C(PC[6a]CC)(CCHH)(H)2	C(CCHH)(OH)(O)	111.5010	0.000	1	111.5010	0.000	1	112.8078	7.885	9	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHP)(COO)(H)2	C(PC[6a]OO)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CHHP)(COO)(H)2	C(PC[6a]OO)(CCHH)(H)2	C(CCHH)(OH)(O)	114.5078	1.196	4	114.5078	1.430	4	112.8078	7.885	9	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHP)(COO)(H)2	C(PFeCC)(CCHH)(H)2	C(CCHH)(OH)(O)	C(CHHP)(COO)(H)2	C(PFeCC)(CCHH)(H)2	C(CCHH)(OH)(O)	110.1490	4.230	2	110.1490	17.892	2	112.8078	7.885	9	113.8915	3.657	1031	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-2:C-2:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CC)2	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CC)2	115.4122	0.992	5	115.4122	0.984	5	115.4122	0.984	5	114.5647	5.011	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(ORh)2	C(CCHH)(COO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(ORh)2	113.3717	2.599	6	113.3717	6.755	6	113.8702	5.849	19	114.5647	5.011	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OAl)(OC)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OAl)(OC)	111.6360	0.000	1	111.6360	0.000	1	113.8702	5.849	19	114.5647	5.011	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OB)(OC)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OB)(OC)	112.9980	0.000	1	112.9980	0.000	1	113.8702	5.849	19	114.5647	5.011	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OCo)2	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OCo)2	110.6635	0.105	2	110.6635	0.011	2	113.8702	5.849	19	114.5647	5.011	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OCu)2	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OCu)2	115.0498	2.189	6	115.0498	4.794	6	113.8702	5.849	19	114.5647	5.011	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OMg)2	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OMg)2	116.0930	0.000	1	116.0930	0.000	1	113.8702	5.849	19	114.5647	5.011	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(COO)(H)2	C(CN[6]HH)(CCHH)(H)2	C(CCHH)(OCu)2	C(CCHH)(COO)(H)2	C(CN[6]HH)(CCHH)(H)2	C(CCHH)(OCu)2	115.4750	1.129	2	115.4750	1.274	2	113.8702	5.849	19	114.5647	5.011	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:S-2:S-2:	C(CCHH)(CSS)(H)2	C(CCHH)2(H)2	C(CCHH)(SPt)2	C(CCHH)(CSS)(H)2	C(CCHH)2(H)2	C(CCHH)(SPt)2	116.2000	1.488	2	116.2000	2.213	2	116.2000	2.213	2	114.5647	5.011	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CHHN)(COO)(H)2	C(NNiCC)(CCHH)(H)2	C(CCHH)(ONi)2	C(CHHN)(COO)(H)2	C(NNiCC)(CCHH)(H)2	C(CCHH)(ONi)2	115.9298	1.948	5	115.9298	3.796	5	115.9298	3.796	5	114.5647	5.011	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:2:2:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CHHP)(COO)(H)2	C(PC[6a]3)(CCHH)(H)2	C(CCHH)(OCd)(OZn)	C(CHHP)(COO)(H)2	C(PC[6a]3)(CCHH)(H)2	C(CCHH)(OCd)(OZn)	113.4260	0.000	1	113.4260	0.000	1	113.4260	0.000	1	114.5647	5.011	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(CCHH)(H)2	C(CClCH)(NCC)(O)	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(CCHH)(H)2	C(CClCH)(NCC)(O)	110.5500	0.000	1	110.5500	0.000	1	113.2825	14.933	2	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(CCHH)(H)2	C(CClCH)(NCH)(O)	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(CCHH)(H)2	C(CClCH)(NCH)(O)	116.0150	0.000	1	116.0150	0.000	1	113.2825	14.933	2	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:C-3:Cl-1:	C(CCFF)(CClC)(F)2	C(CCFF)(CCFH)(F)2	C(CCFF)(CCH)(Cl)	C(CCFF)(CClC)(F)2	C(CCFF)(CCFH)(F)2	C(CCFF)(CCH)(Cl)	114.9690	0.000	1	114.9690	0.000	1	114.9690	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:	C(CCFF)(CCF)(F)2	C(CCFF)(CCFH)(F)2	C(CCFF)(CCH)(F)	C(CCFF)(CCF)(F)2	C(CCFF)(CCFH)(F)2	C(CCFF)(CCH)(F)	113.8230	0.000	1	113.8230	0.000	1	116.0067	21.452	4	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:	C(CCFF)(CCF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C(CCFF)(CCF)(F)	C(CCFF)(CCF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C(CCFF)(CCF)(F)	122.9470	0.000	1	122.9470	0.000	1	116.0067	21.452	4	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:	C(CCFF)(CCF)(F)2	C(CClCH)(CCFF)(F)2	C(CCFF)(CCH)(F)	C(CCFF)(CCF)(F)2	C(CClCH)(CCFF)(F)2	C(CCFF)(CCH)(F)	113.6285	0.327	2	113.6285	0.107	2	116.0067	21.452	4	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:C-3:O-1:	C(CCFF)(CCO)(F)2	C(CCFF)(CF3)(F)2	C(CCFF)(CCH)(O)	C(CCFF)(CCO)(F)2	C(CCFF)(CF3)(F)2	C(CCFF)(CCH)(O)	111.5820	0.136	2	111.5820	0.018	2	111.5820	0.018	2	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:N-3:O-1:	C(CCFF)(CNO)(F)2	C(CCFF)2(F)2	C(CCFF)(NHP)(O)	C(CCFF)(CNO)(F)2	C(CCFF)2(F)2	C(CCFF)(NHP)(O)	112.5270	0.000	1	112.5270	0.000	1	112.5270	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(F)2	C(CC[6a]CC)(CCFF)(H)2	C(CCFF)(NCC)(O)	C(CCHH)(CNO)(F)2	C(CC[6a]CC)(CCFF)(H)2	C(CCFF)(NCC)(O)	114.1360	0.000	1	114.1360	0.000	1	114.1360	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(F)(H)	C(CCFH)(CFHH)(H)2	C(CCFH)(CCH)(H)	C(CCHH)(CCH)(F)(H)	C(CCFH)(CFHH)(H)2	C(CCFH)(CCH)(H)	113.0625	0.081	2	113.0625	0.007	2	113.0625	0.007	2	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(F)(H)	C(CCFH)(CCHN)(H)2	C(CCFH)(NCH)(O)	C(CCHH)(CNO)(F)(H)	C(CCFH)(CCHN)(H)2	C(CCFH)(NCH)(O)	111.7750	0.856	4	111.7750	0.733	4	111.5057	0.616	6	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(F)(H)	C(CCFH)(CCHN)(H)2	C(CCFH)(NHH)(O)	C(CCHH)(CNO)(F)(H)	C(CCFH)(CCHN)(H)2	C(CCFH)(NHH)(O)	110.9670	0.089	2	110.9670	0.008	2	111.5057	0.616	6	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:C-3:H-1:	C(CBrCH)(CCH)(H)2	C(CBrCH)(CCHH)(Br)(H)	C(CCHH)(CCH)(H)	C(CBrCH)(CCH)(H)2	C(CBrCH)(CCHH)(Br)(H)	C(CCHH)(CCH)(H)	115.8790	0.000	1	115.8790	0.000	1	114.2900	1.121	5	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:C-3:H-1:	C(CBrCH)(CCH)(H)2	C(CCHH)(CCHO)(Br)(H)	C(CCHH)(CCH)(H)	C(CBrCH)(CCH)(H)2	C(CCHH)(CCHO)(Br)(H)	C(CCHH)(CCH)(H)	113.8928	0.666	4	113.8928	0.443	4	114.2900	1.121	5	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:C-3:I-1:	C(CClCH)(CCI)(H)2	C(CCHH)2(Cl)(H)	C(CCHH)(CHH)(I)	C(CClCH)(CCI)(H)2	C(CCHH)2(Cl)(H)	C(CCHH)(CHH)(I)	112.8450	0.000	1	112.8450	0.000	1	112.8450	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:F-1:F-1:	C-4:C-3:H-1:	C(CCFF)(CCH)(H)2	C(CCHH)(CCHN)(F)2	C(CCHH)(CCH)(H)	C(CCFF)(CCH)(H)2	C(CCHH)(CCHN)(F)2	C(CCHH)(CCH)(H)	113.3800	0.000	1	113.3800	0.000	1	113.3800	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-1:	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)(CCH)(C)	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)(CCH)(C)	112.0040	0.000	1	112.0040	0.000	1	112.0040	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:Cl-1:	C(CCHH)(CClC)(H)2	C(CCHH)(CFHH)(H)2	C(CCHH)(CCI)(Cl)	C(CCHH)(CClC)(H)2	C(CCHH)(CFHH)(H)2	C(CCHH)(CCI)(Cl)	112.2360	0.000	1	112.2360	0.000	1	112.2360	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:F-1:	C(CCHH)(CCF)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CSeC)(F)	C(CCHH)(CCF)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CSeC)(F)	113.6350	0.000	1	113.6350	0.000	1	111.5165	8.976	2	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:F-1:	C(CCHH)(CCF)(H)2	C(CCHH)2(H)2	C(CCHH)(CSeC)(F)	C(CCHH)(CCF)(H)2	C(CCHH)2(H)2	C(CCHH)(CSeC)(F)	109.3980	0.000	1	109.3980	0.000	1	111.5165	8.976	2	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CBrCH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CBrCH)(CCHH)(H)2	C(CCHH)(CCH)(H)	112.7467	1.545	4	112.7467	2.386	4	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CCC)(H)	111.9439	1.073	12	111.9439	1.152	12	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CCH)(H)	114.9270	2.878	4	114.9270	8.282	4	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CHH)(H)	113.2410	0.000	1	113.2410	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CHN)(H)	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CHN)(H)	113.1770	0.000	3	113.1770	0.000	3	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCCO)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCCO)(CCHH)(H)2	C(CCHH)(CCC)(H)	110.7370	2.948	3	110.7370	8.690	3	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCDH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCDH)(CCHH)(H)2	C(CCHH)(CCH)(H)	115.3180	0.000	1	115.3180	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(CCC)(H)	111.8827	1.892	10	111.8827	3.580	10	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(CCH)(H)	109.9130	0.000	1	109.9130	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(CCS)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(CCS)(H)	111.4800	0.000	1	111.4800	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(CCH)(H)	114.7144	1.632	7	114.7144	2.662	7	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)(CCH)(H)	111.3834	3.702	8	111.3834	13.704	8	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCHS)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCHS)(H)2	C(CCHH)(CCH)(H)	119.0670	0.000	1	119.0670	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CBH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CBH)(H)	114.4950	0.000	1	114.4950	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CCH)(H)	115.4602	3.340	5	115.4602	11.158	5	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CCN)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CCN)(H)	114.6340	0.000	1	114.6340	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CCS)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CCS)(H)	115.4210	3.216	2	115.4210	10.342	2	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CHH)(H)	109.0140	0.000	1	109.0140	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(CCC)(H)	111.8650	0.000	1	111.8650	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(CCH)(H)	113.3999	1.020	8	113.3999	1.041	8	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(CHH)(H)	109.2400	1.102	2	109.2400	1.214	2	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(CAlH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(CAlH)(H)	119.9430	0.000	1	119.9430	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(CCC)(H)	112.5050	0.000	1	112.5050	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(CCH)(H)	112.3720	1.390	2	112.3720	1.933	2	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(CHH)(H)	115.3790	0.000	1	115.3790	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CHHP)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CHHP)(H)2	C(CCHH)(CHH)(H)	112.7100	0.000	1	112.7100	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CCC)(H)	113.6578	2.498	15	113.6578	6.239	15	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CCF)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CCF)(H)	111.9537	0.774	4	111.9537	0.599	4	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(H)	114.0496	3.038	66	114.0496	9.228	66	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CCN)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CCN)(H)	111.1700	0.000	1	111.1700	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CCO)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CCO)(H)	112.4960	0.000	1	112.4960	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CCS)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CCS)(H)	115.1040	0.000	1	115.1040	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CClC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CClC)(H)	112.0260	1.144	2	112.0260	1.309	2	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CHH)(H)	114.0282	1.994	14	114.0282	3.976	14	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CHN)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CHN)(H)	113.3370	0.000	1	113.3370	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CIrC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CIrC)(H)	115.7560	0.000	1	115.7560	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CRuC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CRuC)(H)	112.1490	0.000	1	112.1490	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CRuH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CRuH)(H)	116.7810	0.000	1	116.7810	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[5,6]HH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[5,6]HH)(CCHH)(H)2	C(CCHH)(CCH)(H)	114.7540	0.000	1	114.7540	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(CCC)(H)	112.1568	1.381	23	112.1568	1.907	23	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(CCH)(H)	114.2430	0.218	2	114.2430	0.047	2	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[5]CO)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[5]CO)(CCHH)(H)2	C(CCHH)(CCC)(H)	111.5558	2.584	11	111.5558	6.676	11	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[5]HH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[5]HH)(CCHH)(H)2	C(CCHH)(CCH)(H)	120.0277	6.074	3	120.0277	36.899	3	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[5]HO)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[5]HO)(CCHH)(H)2	C(CCHH)(CCC)(H)	105.8810	0.000	1	105.8810	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[5]HO)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[5]HO)(CCHH)(H)2	C(CCHH)(CCH)(H)	114.0720	0.000	1	114.0720	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[5]HO)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CC[5]HO)(CCHH)(H)2	C(CCHH)(CHH)(H)	111.9870	0.000	1	111.9870	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[5]RuH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[5]RuH)(CCHH)(H)2	C(CCHH)(CCH)(H)	113.0800	0.000	1	113.0800	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[6,6]CH)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6,6]CH)(CCHH)(H)2	C(CCHH)(CCC)(H)	112.1550	0.000	1	112.1550	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[6]BrH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[6]BrH)(CCHH)(H)2	C(CCHH)(CCH)(H)	113.8680	0.000	1	113.8680	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[6]CH)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6]CH)(CCHH)(H)2	C(CCHH)(CCC)(H)	113.1933	1.473	6	113.1933	2.170	6	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[6]CO)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6]CO)(CCHH)(H)2	C(CCHH)(CCC)(H)	115.1837	1.291	3	115.1837	1.666	3	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[6]HH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[6]HH)(CCHH)(H)2	C(CCHH)(CCH)(H)	115.3783	0.763	3	115.3783	0.583	3	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[6]HH)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CC[6]HH)(CCHH)(H)2	C(CCHH)(CHH)(H)	111.5700	0.000	1	111.5700	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(CBH)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(CBH)(H)	111.1760	0.000	1	111.1760	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(CCH)(H)	122.1000	0.000	1	122.1000	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(CHH)(H)	112.5300	0.129	2	112.5300	0.017	2	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CClCC)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CClCC)(CCHH)(H)2	C(CCHH)(CCC)(H)	114.9710	0.000	1	114.9710	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CIrCH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CIrCH)(CCHH)(H)2	C(CCHH)(CCH)(H)	110.6910	3.216	3	110.6910	10.340	3	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(CCH)(H)	115.3000	0.000	1	115.3000	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(CHH)(H)	110.1007	5.870	3	110.1007	34.460	3	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CN[6]CH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CN[6]CH)(CCHH)(H)2	C(CCHH)(CCH)(H)	114.3750	0.000	1	114.3750	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CPtCH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CPtCH)(CCHH)(H)2	C(CCHH)(CCH)(H)	110.8000	0.000	1	110.8000	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CPtCH)(CCHH)(H)2	C(CCHH)(CCO)(H)	C(CCHH)(CCH)(H)2	C(CPtCH)(CCHH)(H)2	C(CCHH)(CCO)(H)	111.0640	0.000	1	111.0640	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CPtHH)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CPtHH)(CCHH)(H)2	C(CCHH)(CCH)(H)	115.5070	0.047	2	115.5070	0.002	2	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CPtHH)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CPtHH)(CCHH)(H)2	C(CCHH)(CHH)(H)	118.4440	0.000	1	118.4440	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)2	C(CSiHH)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CSiHH)(CCHH)(H)2	C(CCHH)(CHH)(H)	113.5140	0.000	1	113.5140	0.000	1	113.3371	8.110	269	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CCH)(O)	114.0440	0.000	1	114.0440	0.000	1	112.7171	1.857	18	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(CCN)(O)	112.6457	0.548	3	112.6457	0.301	3	112.7171	1.857	18	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CCC)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CCC)(O)	112.8110	0.438	4	112.8110	0.192	4	112.7171	1.857	18	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(O)	113.3375	1.789	6	113.3375	3.200	6	112.7171	1.857	18	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CCN)(O)	110.9990	0.124	2	110.9990	0.015	2	112.7171	1.857	18	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(H)2	C(CC[5a]HH)(CCHH)(H)2	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CC[5a]HH)(CCHH)(H)2	C(CCHH)(CCH)(O)	113.0080	0.000	1	113.0080	0.000	1	112.7171	1.857	18	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(H)2	C(CC[5a]HS)(CCHH)(H)2	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CC[5a]HS)(CCHH)(H)2	C(CCHH)(CCH)(O)	110.6510	0.000	1	110.6510	0.000	1	112.7171	1.857	18	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:H-1:	C(CCHH)(CHN)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NCoO)(H)	C(CCHH)(CHN)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NCoO)(H)	113.0140	0.675	4	113.0140	0.455	4	113.2282	0.388	6	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:H-1:	C(CCHH)(CHN)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(NCuC)(H)	C(CCHH)(CHN)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(NCuC)(H)	113.6565	0.151	2	113.6565	0.023	2	113.2282	0.388	6	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CBrHH)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CBrHH)(CCHH)(H)2	C(CCHH)(NCH)(O)	114.0030	0.109	2	114.0030	0.012	2	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(NCC)(O)	C(CCHH)(CNO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(NCC)(O)	113.7377	0.949	11	113.7377	0.900	11	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(NCH)(O)	114.0801	2.030	16	114.0801	4.121	16	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CCHI)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CCHI)(H)2	C(CCHH)(NCH)(O)	111.7440	0.000	1	111.7440	0.000	1	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(NCH)(O)	112.1942	2.154	37	112.1942	4.638	37	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(NHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CCHN)(H)2	C(CCHH)(NHH)(O)	113.2652	0.965	4	113.2652	0.931	4	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NCH)(O)	113.7859	1.821	7	113.7859	3.315	7	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NHH)(O)	114.3920	0.000	1	114.3920	0.000	1	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NHN)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NHN)(O)	112.2040	0.000	1	112.2040	0.000	1	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(NCH)(O)	112.8274	1.748	7	112.8274	3.057	7	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(NCH)(O)	114.4680	0.000	1	114.4680	0.000	1	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(NHN)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(NHN)(O)	113.7040	0.937	9	113.7040	0.878	9	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)(CN3)(H)2	C(CCHH)(NHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)(CN3)(H)2	C(CCHH)(NHH)(O)	110.3790	0.000	1	110.3790	0.000	1	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NCC)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NCC)(O)	113.2776	1.869	20	113.2776	3.493	20	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NCH)(O)	112.7795	1.300	54	112.7795	1.689	54	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NCO)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NCO)(O)	112.5655	2.043	2	112.5655	4.173	2	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NCS)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NCS)(O)	113.9910	1.512	2	113.9910	2.286	2	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NHH)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NHH)(O)	115.2337	0.280	3	115.2337	0.078	3	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NHN)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NHN)(O)	112.6923	1.563	8	112.6923	2.443	8	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NHO)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NHO)(O)	111.9735	0.207	2	111.9735	0.043	2	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NHS)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NHS)(O)	112.0562	2.125	5	112.0562	4.516	5	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NNS)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NNS)(O)	112.4910	3.199	2	112.4910	10.233	2	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NSiC)(O)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NSiC)(O)	113.1355	0.706	4	113.1355	0.498	4	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CC[5]CC)(CCHH)(H)2	C(CCHH)(NCC)(O)	C(CCHH)(CNO)(H)2	C(CC[5]CC)(CCHH)(H)2	C(CCHH)(NCC)(O)	111.9265	0.078	2	111.9265	0.006	2	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(NCH)(O)	112.2697	2.312	6	112.2697	5.347	6	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(NCO)(O)	C(CCHH)(CNO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(NCO)(O)	113.2060	0.000	1	113.2060	0.000	1	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(NHH)(O)	C(CCHH)(CNO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(NHH)(O)	111.8662	1.511	20	111.8662	2.282	20	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CC[6a]CH)(CCHH)(H)2	C(CCHH)(NCC)(O)	C(CCHH)(CNO)(H)2	C(CC[6a]CH)(CCHH)(H)2	C(CCHH)(NCC)(O)	114.2600	0.000	1	114.2600	0.000	1	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CC[6a]CH)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CC[6a]CH)(CCHH)(H)2	C(CCHH)(NCH)(O)	113.4820	0.173	2	113.4820	0.030	2	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(NCC)(O)	C(CCHH)(CNO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(NCC)(O)	114.9690	0.000	1	114.9690	0.000	1	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(NCH)(O)	115.0590	0.000	1	115.0590	0.000	1	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CClHH)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CClHH)(CCHH)(H)2	C(CCHH)(NCH)(O)	113.1340	1.162	14	113.1340	1.350	14	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CN[5a]HH)(CCHH)(H)2	C(CCHH)(NCC)(O)	C(CCHH)(CNO)(H)2	C(CN[5a]HH)(CCHH)(H)2	C(CCHH)(NCC)(O)	112.9320	0.000	1	112.9320	0.000	1	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CN[5a]HH)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	C(CN[5a]HH)(CCHH)(H)2	C(CCHH)(NCH)(O)	110.7380	0.645	2	110.7380	0.416	2	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(H)2	C(CSiFF)(CCHH)(H)2	C(CCHH)(NCC)(O)	C(CCHH)(CNO)(H)2	C(CSiFF)(CCHH)(H)2	C(CCHH)(NCC)(O)	112.1400	0.000	1	112.1400	0.000	1	112.8924	2.931	252	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-3:O-1:	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OCo2)(O)	C(CCHH)(COO)(H)2	C(CCHH)2(H)2	C(CCHH)(OCo2)(O)	110.0002	0.274	4	110.0002	0.075	4	110.0002	0.075	4	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NC3)(H)2	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NC3)(H)2	C(CCHH)(CCH)(H)	115.4640	0.000	1	115.4640	0.000	1	115.4640	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCHH)(H)2	C(CCHH)(NCH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCHH)(H)2	C(CCHH)(NCH)(O)	112.6347	0.478	3	112.6347	0.228	3	111.6389	3.156	12	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NCHH)(H)2	C(CCHH)(NHH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NCHH)(H)2	C(CCHH)(NHH)(O)	110.0340	0.000	1	110.0340	0.000	1	111.6389	3.156	12	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(CCHH)(NH3)(H)2	C(CCHH)(NCH)(O)	C(CHHN)(CNO)(H)2	C(CCHH)(NH3)(H)2	C(CCHH)(NCH)(O)	111.4661	2.017	8	111.4661	4.066	8	111.6389	3.156	12	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[3,5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[3,5]HH)(CCH)(H)2	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[3,5]HH)(CCH)(H)2	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(H)2	C(CCHH)(CCC)(H)	112.0680	0.593	4	112.0680	0.351	4	112.0680	0.351	4	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3,5]2C)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3,5]2C)(CCHH)(H)2	C(CCHH)(CHH)(H)	113.2170	0.000	1	113.2170	0.000	1	111.5423	2.319	44	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]2C)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]2C)(CCHH)(H)2	C(CCHH)(CCC)(H)	110.6910	0.000	1	110.6910	0.000	1	111.5423	2.319	44	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C(CCHH)(CCH)(H)	112.5985	1.197	2	112.5985	1.433	2	111.5423	2.319	44	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	111.3760	1.557	37	111.3760	2.424	37	111.5423	2.319	44	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C(CCHH)(CHH)(H)	112.2870	0.337	2	112.2870	0.113	2	111.5423	2.319	44	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(CCHH)(CCO)(H)	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(CCHH)(CCO)(H)	113.2700	0.000	1	113.2700	0.000	1	111.5423	2.319	44	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[3]HH)(CNO)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CC[3]HH)(CNO)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(CCHH)(NCH)(O)	113.3660	0.000	1	113.3660	0.000	1	113.3660	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[4,5,5,6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[4,5,5,6]HH)(CCH)(H)2	C(C[4,5,5,6]C[4,5,5,6]C[4,3x5]C[5,6])(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[4,5,5,6]HH)(CCH)(H)2	C(C[4,5,5,6]C[4,5,5,6]C[4,3x5]C[5,6])(CCHH)(H)2	C(CCHH)(CCC)(H)	116.3470	0.000	1	116.3470	0.000	1	116.3470	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[4]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[4]HH)(CCH)(H)2	C(C[4]C[4,5]C[4]H)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[4]HH)(CCH)(H)2	C(C[4]C[4,5]C[4]H)(CCHH)(H)2	C(CCHH)(CCH)(H)	113.3420	0.048	2	113.3420	0.002	2	112.5210	2.023	3	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[4]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[4]HH)(CCH)(H)2	C(C[4]C[4]N[4]H)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[4]HH)(CCH)(H)2	C(C[4]C[4]N[4]H)(CCHH)(H)2	C(CCHH)(CHH)(H)	110.8790	0.000	1	110.8790	0.000	1	112.5210	2.023	3	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5,6,6]HH)(CCH)(H)2	C(C[5,6,6]N[5,6,6]C[3x6]C[5])(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[5,6,6]HH)(CCH)(H)2	C(C[5,6,6]N[5,6,6]C[3x6]C[5])(CCHH)(H)2	C(CCHH)(CHH)(H)	111.4830	0.051	2	111.4830	0.003	2	111.4830	0.003	2	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5,6]HH)(CCH)(H)2	C(C[5,6]C[5,5,6]2C)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[5,6]HH)(CCH)(H)2	C(C[5,6]C[5,5,6]2C)(CCHH)(H)2	C(CCHH)(CCC)(H)	112.3700	0.000	1	112.3700	0.000	1	113.6326	3.895	5	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5,6]HH)(CCH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[5,6]HH)(CCH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	C(CCHH)(CCH)(H)	116.5660	0.000	1	116.5660	0.000	1	113.6326	3.895	5	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5,6]HH)(CCH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[5,6]HH)(CCH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C(CCHH)(CCH)(H)	114.6480	0.000	1	114.6480	0.000	1	113.6326	3.895	5	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5,6]HH)(CCH)(H)2	C(C[5,6]C[5,6]C[6]O[5])(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[5,6]HH)(CCH)(H)2	C(C[5,6]C[5,6]C[6]O[5])(CCHH)(H)2	C(CCHH)(CHH)(H)	112.2895	0.861	2	112.2895	0.741	2	113.6326	3.895	5	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:Br-1:H-1:	C-4:C-3:H-1:	C(CC[5]BrH)(CCH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C(CCHH)(CCH)(H)	C(CC[5]BrH)(CCH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C(CCHH)(CCH)(H)	112.0100	0.846	5	112.0100	0.715	5	112.0100	0.715	5	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:Br-1:	C(CC[5]HH)(CBrC)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C(CCHH)(CCH)(Br)	C(CC[5]HH)(CBrC)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C(CCHH)(CCH)(Br)	112.3880	0.000	1	112.3880	0.000	1	112.3880	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,3x6]C[5]H)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,3x6]C[5]H)(CCHH)(H)2	C(CCHH)(CHH)(H)	111.9545	0.360	2	111.9545	0.130	2	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,5]C[5,6]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,5]C[5,6]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	111.5640	0.000	1	111.5640	0.000	1	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C(CCHH)(CCC)(H)	120.4840	0.000	1	120.4840	0.000	1	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	111.7560	0.324	2	111.7560	0.105	2	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	113.4760	0.000	1	113.4760	0.000	1	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(CCHH)(CCH)(H)	113.4350	0.000	1	113.4350	0.000	1	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]C[5]Ni)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]C[5]Ni)(CCHH)(H)2	C(CCHH)(CHH)(H)	113.5855	0.144	2	113.5855	0.021	2	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C(CCHH)(CCH)(H)	114.1540	0.000	1	114.1540	0.000	1	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C(CCHH)(CCH)(H)	114.5360	0.000	1	114.5360	0.000	1	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CCC)(H)	113.4510	0.000	1	113.4510	0.000	1	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CCH)(H)	116.3220	0.000	1	116.3220	0.000	1	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CHH)(H)	114.3290	0.000	1	114.3290	0.000	1	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]2Ni)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]2Ni)(CCHH)(H)2	C(CCHH)(CCH)(H)	111.7660	0.272	2	111.7660	0.074	2	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C(CCHH)(CBrC)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C(CCHH)(CBrC)(H)	113.1020	0.000	1	113.1020	0.000	1	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C(CCHH)(CHH)(H)	111.2950	0.000	1	111.2950	0.000	1	113.3827	4.703	19	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6a]C[5]C)(CCHH)(H)2	C(CCHH)(CCC)(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6a]C[5]C)(CCHH)(H)2	C(CCHH)(CCC)(O)	118.9310	0.000	1	118.9310	0.000	1	113.5190	21.967	3	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(CCHH)(CCC)(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(CCHH)(CCC)(O)	110.8130	0.000	2	110.8130	0.000	2	113.5190	21.967	3	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[5]HH)(CNO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CC[5]HH)(CNO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(CCHH)(NCH)(O)	111.1400	0.047	2	111.1400	0.002	2	113.1942	7.323	17	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[5]HH)(CNO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(NHH)(O)	C(CC[5]HH)(CNO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(NHH)(O)	113.4681	2.772	15	113.4681	7.686	15	113.1942	7.323	17	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[4]C[6]O[6])(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[4]C[6]O[6])(CCHH)(H)2	C(CCHH)(CCC)(H)	107.9436	0.114	5	107.9436	0.013	5	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	111.1860	0.000	1	111.1860	0.000	1	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C(CCHH)(CHH)(H)	110.6430	0.000	1	110.6430	0.000	1	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	111.6051	1.236	7	111.6051	1.528	7	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(CCH)(H)	114.8220	0.000	1	114.8220	0.000	1	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(CCHH)(CCH)(H)	116.8465	0.301	2	116.8465	0.090	2	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(CCHH)(CHH)(H)	114.8030	0.000	1	114.8030	0.000	1	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]O[6]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]O[6]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	111.4594	1.342	5	111.4594	1.801	5	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6a]O[6]C)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6a]O[6]C)(CCHH)(H)2	C(CCHH)(CCH)(H)	120.5390	0.000	1	120.5390	0.000	1	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(CCC)(H)	112.3425	1.972	6	112.3425	3.888	6	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(CCH)(H)	113.9587	1.463	3	113.9587	2.139	3	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(CHH)(H)	111.3830	0.000	1	111.3830	0.000	1	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CCHH)(CCH)(H)	112.6473	1.391	3	112.6473	1.935	3	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CCHH)(CHH)(H)	113.1723	1.712	6	113.1723	2.932	6	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]N[6]O)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]N[6]O)(CCHH)(H)2	C(CCHH)(CCH)(H)	114.6030	0.000	1	114.6030	0.000	1	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C(CCHH)(CCC)(H)	115.4131	2.023	17	115.4131	4.091	17	113.1943	8.119	61	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6]HH)(CNO)(H)2	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C(CCHH)(NCC)(O)	C(CC[6]HH)(CNO)(H)2	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C(CCHH)(NCC)(O)	112.1480	0.000	1	112.1480	0.000	1	111.4810	2.295	3	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6]HH)(CNO)(H)2	C(C[6]C[6,6a]N[6]H)(CCHH)(H)2	C(CCHH)(NCC)(O)	C(CC[6]HH)(CNO)(H)2	C(C[6]C[6,6a]N[6]H)(CCHH)(H)2	C(CCHH)(NCC)(O)	112.5480	0.000	1	112.5480	0.000	1	111.4810	2.295	3	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6]HH)(CNO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(NHH)(O)	C(CC[6]HH)(CNO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(NHH)(O)	109.7470	0.000	1	109.7470	0.000	1	111.4810	2.295	3	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)2	C(NMoCC)(CCHH)(H)2	C(CCHH)(CHH)(H)	C(CHHN)(CCH)(H)2	C(NMoCC)(CCHH)(H)2	C(CCHH)(CHH)(H)	108.5010	0.000	1	108.5010	0.000	1	108.5010	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:N-3:H-1:	C(CHHN)(CHN)(H)2	C(NNiCC)(CCHH)(H)2	C(CCHH)(NNiC)(H)	C(CHHN)(CHN)(H)2	C(NNiCC)(CCHH)(H)2	C(CCHH)(NNiC)(H)	114.6960	0.000	1	114.6960	0.000	1	114.6960	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CNO)(H)2	C(NNiCH)(CCHH)(H)2	C(CCHH)(NNiC)(O)	C(CHHN)(CNO)(H)2	C(NNiCH)(CCHH)(H)2	C(CCHH)(NNiC)(O)	117.0560	0.000	1	117.0560	0.000	1	117.0560	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:O-3:O-1:	C(CHHN)(COO)(H)2	C(NNiCC)(CCHH)(H)2	C(CCHH)(ONi2)(O)	C(CHHN)(COO)(H)2	C(NNiCC)(CCHH)(H)2	C(CCHH)(ONi2)(O)	116.3420	0.000	1	116.3420	0.000	1	116.3420	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:C-3:F-1:	C(CHHP)(CCF)(H)2	C(PC[6a]2Pd)(CCHH)(H)2	C(CCHH)(CFF)(F)	C(CHHP)(CCF)(H)2	C(PC[6a]2Pd)(CCHH)(H)2	C(CCHH)(CFF)(F)	111.5290	0.000	1	111.5290	0.000	1	111.5290	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHP)(CCH)(H)2	C(PC[6a]2Pd)(CCHH)(H)2	C(CCHH)(CCH)(H)	C(CHHP)(CCH)(H)2	C(PC[6a]2Pd)(CCHH)(H)2	C(CCHH)(CCH)(H)	114.4730	0.000	1	114.4730	0.000	1	114.4730	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CHHP)(CNO)(H)2	C(PC[6a]2O)(CCHH)(H)2	C(CCHH)(NCC)(O)	C(CHHP)(CNO)(H)2	C(PC[6a]2O)(CCHH)(H)2	C(CCHH)(NCC)(O)	113.5350	0.000	1	113.5350	0.000	1	113.5350	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:H-1:	Si-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CSiHH)(CNO)(H)2	C(SiC[6a]CC)(CCHH)(H)2	C(CCHH)(NCH)(O)	C(CSiHH)(CNO)(H)2	C(SiC[6a]CC)(CCHH)(H)2	C(CCHH)(NCH)(O)	111.6015	0.931	2	111.6015	0.867	2	111.6015	0.867	2	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:H-1:O-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)(O)	C(CCHH)(CCHO)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)(O)	C(CCHH)(CCHO)(H)2	C(CCHO)(CCH)(H)	112.0460	0.000	1	112.0460	0.000	1	112.0460	0.000	1	112.9861	5.588	771	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:C-3:O-2:	C(CCFF)(CCO)(F)2	C(CCFF)(CCFH)(F)2	C(CCFF)(CCH)(OC)	C(CCFF)(CCO)(F)2	C(CCFF)(CCFH)(F)2	C(CCFF)(CCH)(OC)	114.1140	0.000	1	114.1140	0.000	1	113.6654	2.101	5	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:C-3:O-2:	C(CCFF)(CCO)(F)2	C(CCFF)(CF3)(F)2	C(CCFF)(CCC)(OH)	C(CCFF)(CCO)(F)2	C(CCFF)(CF3)(F)2	C(CCFF)(CCC)(OH)	112.8890	1.102	2	112.8890	1.214	2	113.6654	2.101	5	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:C-3:O-2:	C(CCFF)(CCO)(F)2	C(CCFF)(CF3)(F)2	C(CCFF)(CCH)(OC)	C(CCFF)(CCO)(F)2	C(CCFF)(CF3)(F)2	C(CCFF)(CCH)(OC)	115.8260	0.000	1	115.8260	0.000	1	113.6654	2.101	5	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:C-3:O-2:	C(CCFF)(CCO)(F)2	C(CCFF)(CF3)(F)2	C(CCFF)(CCH)(OH)	C(CCFF)(CCO)(F)2	C(CCFF)(CF3)(F)2	C(CCFF)(CCH)(OH)	112.6090	0.000	1	112.6090	0.000	1	113.6654	2.101	5	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-2:	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CCC)(CC)	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CCC)(CC)	126.9910	0.000	1	126.9910	0.000	1	116.6086	25.998	7	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-2:	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(COO)(CC)	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(COO)(CC)	117.4220	1.174	2	117.4220	1.378	2	116.6086	25.998	7	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-2:	C(CCHH)(CCC)(H)2	C(CCHH)(CHHS)(H)2	C(CCHH)(CNS)(CN)	C(CCHH)(CCC)(H)2	C(CCHH)(CHHS)(H)2	C(CCHH)(CNS)(CN)	112.0480	0.000	1	112.0480	0.000	1	116.6086	25.998	7	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-2:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CBr2)(CC)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CBr2)(CC)	114.9280	1.529	2	114.9280	2.337	2	116.6086	25.998	7	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-2:	C(CCHH)(CCC)(H)2	C(CN[6]HH)(CCHH)(H)2	C(CCHH)(CCH)(CN)	C(CCHH)(CCC)(H)2	C(CN[6]HH)(CCHH)(H)2	C(CCHH)(CCH)(CN)	112.5210	0.000	1	112.5210	0.000	1	116.6086	25.998	7	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(CNN)(NO)	C(CCHH)(CCN)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(CNN)(NO)	112.0530	0.000	1	112.0530	0.000	1	112.6214	2.996	13	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(NN)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(NN)	112.0280	0.000	1	112.0280	0.000	1	112.6214	2.996	13	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCI)(NN)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCI)(NN)	111.8350	0.000	1	111.8350	0.000	1	112.6214	2.996	13	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCN)(NO)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCN)(NO)	112.7570	3.054	3	112.7570	9.328	3	112.6214	2.996	13	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCO)(NO)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCO)(NO)	111.5220	0.000	1	111.5220	0.000	1	112.6214	2.996	13	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCS)(NO)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCS)(NO)	113.2797	1.378	3	113.2797	1.900	3	112.6214	2.996	13	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CClN)(NO)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CClN)(NO)	111.6495	0.972	2	111.6495	0.945	2	112.6214	2.996	13	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(COO)(NN)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(COO)(NN)	115.2310	0.000	1	115.2310	0.000	1	112.6214	2.996	13	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-2:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CCC)(OSi)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CCC)(OSi)	116.7250	0.000	1	116.7250	0.000	1	114.2266	2.057	5	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-2:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(OC)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(OC)	114.0610	0.000	1	114.0610	0.000	1	114.2266	2.057	5	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-2:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CHI)(OS)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CHI)(OS)	113.3315	0.250	2	113.3315	0.062	2	114.2266	2.057	5	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-2:	C(CCHH)(CCO)(H)2	C(CC[3]HH)(CCHH)(H)2	C(CCHH)(CCH)(OC)	C(CCHH)(CCO)(H)2	C(CC[3]HH)(CCHH)(H)2	C(CCHH)(CCH)(OC)	113.6840	0.000	1	113.6840	0.000	1	114.2266	2.057	5	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:S-2:	C(CCHH)(CCS)(H)2	C(CCHH)2(H)2	C(CCHH)(CCC)(SC)	C(CCHH)(CCS)(H)2	C(CCHH)2(H)2	C(CCHH)(CCC)(SC)	113.1025	2.915	2	113.1025	8.500	2	113.1025	8.500	2	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:N-2:	C(CCHH)(CNN)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NOO)(NN)	C(CCHH)(CNN)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NOO)(NN)	112.4900	0.000	1	112.4900	0.000	1	113.6048	3.024	11	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:N-2:	C(CCHH)(CNN)(H)2	C(CCHH)2(H)2	C(CCHH)(NCC)(NC)	C(CCHH)(CNN)(H)2	C(CCHH)2(H)2	C(CCHH)(NCC)(NC)	110.4940	0.000	1	110.4940	0.000	1	113.6048	3.024	11	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:N-2:	C(CCHH)(CNN)(H)2	C(CCHH)2(H)2	C(CCHH)(NHH)(NO)	C(CCHH)(CNN)(H)2	C(CCHH)2(H)2	C(CCHH)(NHH)(NO)	114.1325	1.563	8	114.1325	2.442	8	113.6048	3.024	11	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:N-2:	C(CCHH)(CNN)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(NOU)(NH)	C(CCHH)(CNN)(H)2	C(CN[5]HH)(CCHH)(H)2	C(CCHH)(NOU)(NH)	113.6090	0.000	1	113.6090	0.000	1	113.6048	3.024	11	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-2:	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NCC)(OU)	C(CCHH)(CNO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NCC)(OU)	109.5150	0.000	1	109.5150	0.000	1	112.0673	4.046	18	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-2:	C(CCHH)(CNO)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(NCC)(OMg)	C(CCHH)(CNO)(H)2	C(CCHH)(CHHO)(H)2	C(CCHH)(NCC)(OMg)	115.5560	0.190	2	115.5560	0.036	2	112.0673	4.046	18	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-2:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NHN)(ONi)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NHN)(ONi)	112.8670	0.000	1	112.8670	0.000	1	112.0673	4.046	18	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-2:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NHN)(OZn)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NHN)(OZn)	110.3865	1.016	2	110.3865	1.032	2	112.0673	4.046	18	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-2:	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NRhC)(ORh)	C(CCHH)(CNO)(H)2	C(CCHH)2(H)2	C(CCHH)(NRhC)(ORh)	111.9121	1.659	12	111.9121	2.753	12	112.0673	4.046	18	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:S-2:	C(CCHH)(CNS)(H)2	C(CCHH)2(H)2	C(CCHH)(NCH)(SHg)	C(CCHH)(CNS)(H)2	C(CCHH)2(H)2	C(CCHH)(NCH)(SHg)	113.4535	1.624	2	113.4535	2.638	2	112.4210	4.517	3	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:S-2:	C(CCHH)(CNS)(H)2	C(CCHH)2(H)2	C(CCHH)(NCrC)(SPt)	C(CCHH)(CNS)(H)2	C(CCHH)2(H)2	C(CCHH)(NCrC)(SPt)	110.3560	0.000	1	110.3560	0.000	1	112.4210	4.517	3	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:N-3:O-2:	C(CHHN)(CNO)(H)2	C(NCrCO)(CCHH)(H)2	C(CCHH)(NHH)(OCr)	C(CHHN)(CNO)(H)2	C(NCrCO)(CCHH)(H)2	C(CCHH)(NHH)(OCr)	116.5635	0.616	2	116.5635	0.379	2	115.6571	5.377	7	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:N-3:O-2:	C(CHHN)(CNO)(H)2	C(NCuCC)(CCHH)(H)2	C(CCHH)(NHH)(OCu)	C(CHHN)(CNO)(H)2	C(NCuCC)(CCHH)(H)2	C(CCHH)(NHH)(OCu)	114.4360	0.000	1	114.4360	0.000	1	115.6571	5.377	7	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:N-3:O-2:	C(CHHN)(CNO)(H)2	C(NNiCC)(CCHH)(H)2	C(CCHH)(NHH)(ONi)	C(CHHN)(CNO)(H)2	C(NNiCC)(CCHH)(H)2	C(CCHH)(NHH)(ONi)	115.5092	3.091	4	115.5092	9.553	4	115.6571	5.377	7	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:O-3:O-2:	C(CHHN)(COO)(H)2	C(NNiCC)(CCHH)(H)2	C(CCHH)(ONi2)(ONi)	C(CHHN)(COO)(H)2	C(NNiCC)(CCHH)(H)2	C(CCHH)(ONi2)(ONi)	116.3410	1.366	2	116.3410	1.866	2	116.3410	1.866	2	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:2:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:O-3:O-2:	C(CHHP)(COO)(H)2	C(PC[6a]3)(CCHH)(H)2	C(CCHH)(OCd2)(OZn)	C(CHHP)(COO)(H)2	C(PC[6a]3)(CCHH)(H)2	C(CCHH)(OCd2)(OZn)	111.9790	0.000	1	111.9790	0.000	1	111.9790	0.000	1	113.5729	7.277	74	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(CCH)(CHO)	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(CCH)(CHO)	112.5000	0.000	1	112.5000	0.000	1	114.6254	13.015	21	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CBrC)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CBrC)(CCH)	111.6820	0.000	1	111.6820	0.000	1	114.6254	13.015	21	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CCC)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CCC)(CCH)	118.8130	7.099	2	118.8130	50.401	2	114.6254	13.015	21	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(COO)	112.5385	0.761	4	112.5385	0.579	4	114.6254	13.015	21	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)2	118.8150	5.282	3	118.8150	27.903	3	114.6254	13.015	21	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CCO)2	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CCO)2	114.3106	1.498	7	114.3106	2.245	7	114.6254	13.015	21	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)2	C(CC[6]HO)(CCHH)(H)2	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CC[6]HO)(CCHH)(H)2	C(CCHH)(CCH)(COO)	112.4050	3.038	2	112.4050	9.228	2	114.6254	13.015	21	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)2	C(CClHH)(CCHH)(H)2	C(CCHH)(CCH)(CNO)	C(CCHH)(CCC)(H)2	C(CClHH)(CCHH)(H)2	C(CCHH)(CCH)(CNO)	113.7420	0.000	1	113.7420	0.000	1	114.6254	13.015	21	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-3:	C(CCHH)(CCN)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CCH)(NCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CCH)(NCH)	111.9940	0.000	1	111.9940	0.000	1	113.1732	1.962	9	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-3:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCC)(NCH)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCC)(NCH)	112.4040	0.468	2	112.4040	0.219	2	113.1732	1.962	9	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-3:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(NCH)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(NCH)	114.8643	1.078	3	114.8643	1.163	3	113.1732	1.962	9	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-3:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(NOO)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCH)(NOO)	112.0700	0.000	1	112.0700	0.000	1	113.1732	1.962	9	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-3:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CHH)(NCS)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CHH)(NCS)	112.5470	0.021	2	112.5470	0.000	2	113.1732	1.962	9	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:C-3:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(NPtO)(CCN)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(NPtO)(CCN)	114.4590	1.256	2	114.4590	1.577	2	114.4590	1.577	2	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:N-3:	C(CCHH)(CNN)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NHH)2	C(CCHH)(CNN)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NHH)2	109.4970	0.000	1	109.4970	0.000	1	111.4667	7.821	15	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:N-3:	C(CCHH)(CNN)(H)2	C(CCHH)2(H)2	C(CCHH)(NHH)2	C(CCHH)(CNN)(H)2	C(CCHH)2(H)2	C(CCHH)(NHH)2	111.5772	2.960	13	111.5772	8.764	13	111.4667	7.821	15	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:N-3:	C(CCHH)(CNN)(H)2	C(CCHH)2(H)2	C(CCHH)(NMgC)(NBC)	C(CCHH)(CNN)(H)2	C(CCHH)2(H)2	C(CCHH)(NMgC)(NBC)	112.0010	0.000	1	112.0010	0.000	1	111.4667	7.821	15	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:Se-3:C-3:	C(CCHH)(CSeC)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(SeCC)(CCF)	C(CCHH)(CSeC)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(SeCC)(CCF)	115.0640	0.000	1	115.0640	0.000	1	115.0640	0.000	1	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(CCHH)(CHH)(COO)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C(CCHH)(CHH)(COO)	113.5830	0.000	1	113.5830	0.000	1	113.5830	0.000	1	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(CCH)(CHH)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(CCH)(CHH)	115.7770	0.000	1	115.7770	0.000	1	112.9370	16.131	2	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(CCH)(COO)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(CCH)(COO)	110.0970	0.000	1	110.0970	0.000	1	112.9370	16.131	2	113.3555	9.933	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:4:	C-4:C-3:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-4:	C(CCHH)(CCC)(Cl)(H)	C(CClCH)2(H)2	C(CClCH)(CClH)(CH3)	C(CCHH)(CCC)(Cl)(H)	C(CClCH)2(H)2	C(CClCH)(CClH)(CH3)	113.6350	0.000	1	113.6350	0.000	1	113.6350	0.000	1	114.1732	2.017	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	S-4:C-3:C-4:	C(CCHH)(CCS)(H)2	C(CCHH)(CH3)(H)2	C(SC[6a]OO)(CC[6a]Se)(CCHH)	C(CCHH)(CCS)(H)2	C(CCHH)(CH3)(H)2	C(SC[6a]OO)(CC[6a]Se)(CCHH)	114.3110	0.000	1	114.3110	0.000	1	114.3110	0.000	1	114.1732	2.017	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:4:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C[6]-4:C-3:C-4:	C(CC[3]HH)(CC[6]C)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	C(CC[3]HH)(CC[6]C)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	112.0400	0.000	1	112.0400	0.000	1	112.0400	0.000	1	114.1732	2.017	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-3:C-4:	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2Fe)(CCHH)(H)2	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2Fe)(CCHH)(H)2	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	115.4610	0.000	1	115.4610	0.000	1	115.4610	0.000	1	114.1732	2.017	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:3:4:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:C-4:	C(CC[6]HH)(CCC)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C(CCHH)(CBrH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C(CCHH)(CBrH)(CH3)	115.4190	0.000	1	115.4190	0.000	1	115.4190	0.000	1	114.1732	2.017	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:Cl-1:H-1:	C-4:C-4:F-1:F-1:	C-4:C-4:O-1:	C(CCFF)(CCO)(Cl)(H)	C(CClCH)(CCFF)(F)2	C(CClCH)(CCHH)(O)	C(CCFF)(CCO)(Cl)(H)	C(CClCH)(CCFF)(F)2	C(CClCH)(CCHH)(O)	115.2130	0.013	2	115.2130	0.000	2	115.2130	0.000	2	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(Cl)(H)	C(CC[5]SeH)(CClCH)(H)2	C(CClCH)(CCHH)(O)	C(CCHH)(CCO)(Cl)(H)	C(CC[5]SeH)(CClCH)(H)2	C(CClCH)(CCHH)(O)	112.1705	0.837	2	112.1705	0.700	2	112.1705	0.700	2	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:D-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(D)(H)	C(CCDH)(CCHH)(H)2	C(CCDH)(CCFF)(O)	C(CCHH)(CCO)(D)(H)	C(CCDH)(CCHH)(H)2	C(CCDH)(CCFF)(O)	110.9940	0.000	1	110.9940	0.000	1	110.9940	0.000	1	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:F-1:H-1:	C-4:C-4:F-1:F-1:	C-4:C-4:O-1:	C(CCFF)(CCO)(F)(H)	C(CCFF)(CCFH)(F)2	C(CCFH)(CCHH)(O)	C(CCFF)(CCO)(F)(H)	C(CCFF)(CCFH)(F)2	C(CCFH)(CCHH)(O)	115.1707	0.391	3	115.1707	0.153	3	115.1707	0.153	3	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-1:	C(CClCH)(CCO)(H)2	C(CCHH)2(Cl)(H)	C(CCHH)2(O)	C(CClCH)(CCO)(H)2	C(CCHH)2(Cl)(H)	C(CCHH)2(O)	111.6660	0.000	1	111.6660	0.000	1	111.6660	0.000	1	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCFH)(CCHH)(H)2	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	C(CCFH)(CCHH)(H)2	C(CCHH)2(H)	116.6660	0.000	1	116.6660	0.000	1	117.2102	34.211	17	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)2(H)	124.9590	0.000	1	124.9590	0.000	1	117.2102	34.211	17	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCCH)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCCH)(CCHH)(H)	120.7110	0.000	1	120.7110	0.000	1	117.2102	34.211	17	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CH3)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CH3)(H)	115.8395	1.850	2	115.8395	3.424	2	117.2102	34.211	17	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)2(H)	111.9260	0.663	2	111.9260	0.440	2	117.2102	34.211	17	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)2(H)	116.5900	0.000	1	116.5900	0.000	1	117.2102	34.211	17	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CH3)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)(CH3)(H)	115.8388	2.095	4	115.8388	4.391	4	117.2102	34.211	17	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CCHH)2(H)	113.3610	2.029	2	113.3610	4.118	2	117.2102	34.211	17	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[3]HH)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CC[3]HH)(CCHH)(H)	116.1460	0.000	1	116.1460	0.000	1	117.2102	34.211	17	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CN[5]HH)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CN[5]HH)(CCHH)(H)	136.0140	0.000	1	136.0140	0.000	1	117.2102	34.211	17	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CN[6]HH)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)2(H)2	C(CN[6]HH)(CCHH)(H)	115.8800	0.000	1	115.8800	0.000	1	117.2102	34.211	17	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CBrCH)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CBrCH)(CCHH)(H)2	C(CCHH)(CH3)(O)	113.1780	0.000	1	113.1780	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(H)2	C(CCCO)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(H)2	C(CCCO)(CCHH)(O)	113.8365	1.035	4	113.8365	1.072	4	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CH3)(O)	114.8600	0.000	1	114.8600	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(H)2	C(CC[5]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(H)2	C(CC[5]HH)(CCHH)(O)	113.6280	0.000	1	113.6280	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(H)2	C(CC[6]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(H)2	C(CC[6]HH)(CCHH)(O)	116.0260	0.000	1	116.0260	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(H)2	C(CC[6a]CH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(H)2	C(CC[6a]CH)(CCHH)(O)	117.6490	0.000	1	117.6490	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCCO)(CCHH)(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCCO)(CCHH)(H)2	C(CCCH)(CCHH)(O)	112.7147	1.021	3	112.7147	1.043	3	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(CH3)(O)	114.5200	0.000	1	114.5200	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)2(O)	114.2240	0.010	2	114.2240	0.000	2	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CCCH)(CCHH)(O)	115.3120	0.000	1	115.3120	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CCHN)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CCHN)(O)	115.2200	0.000	1	115.2200	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(CH3)(O)	152.1840	0.000	1	152.1840	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)2(O)	118.5705	5.619	2	118.5705	31.577	2	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[5]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[5]HH)(CCHH)(O)	116.4570	0.000	1	116.4570	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[6]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[6]HH)(CCHH)(O)	117.3150	0.000	1	117.3150	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]3)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CH3)(H)2	C(CC[6a]3)(CCHH)(O)	113.1570	0.000	1	113.1570	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CHHN)(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CHHN)(H)2	C(CCCH)(CCHH)(O)	111.5000	0.000	1	111.5000	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)2(O)	113.5245	4.629	2	113.5245	21.432	2	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CBrCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CBrCH)(CCHH)(O)	113.8970	0.000	1	113.8970	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCCH)(CCHH)(O)	114.6734	2.703	8	114.6734	7.307	8	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCFF)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCFF)(CCHH)(O)	114.9690	0.000	1	114.9690	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCFH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCFH)(CCHH)(O)	114.4440	0.345	3	114.4440	0.119	3	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CC3)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CC3)(O)	110.8990	0.806	2	110.8990	0.650	2	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CCHO)(O)	111.3605	5.037	2	111.3605	25.369	2	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CH3)(O)	114.1961	2.183	9	114.1961	4.766	9	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CHHO)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)(CHHO)(O)	112.8995	0.848	2	112.8995	0.719	2	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CCHH)2(O)	114.3692	2.013	43	114.3692	4.054	43	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[5,5,6]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[5,5,6]HH)(CCHH)(O)	114.1620	0.000	1	114.1620	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[5]CH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[5]CH)(CCHH)(O)	118.6470	0.000	1	118.6470	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[5]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[5]HH)(CCHH)(O)	113.8077	1.864	4	113.8077	3.474	4	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6]CH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6]CH)(CCHH)(O)	115.4382	1.527	5	115.4382	2.332	5	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6]HH)(CCHH)(O)	114.3920	0.000	1	114.3920	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6a]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6a]HH)(CCHH)(O)	115.3020	1.269	7	115.3020	1.609	7	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6a]HO)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CC[6a]HO)(CCHH)(O)	115.3250	0.000	1	115.3250	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CClCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(H)2	C(CClCH)(CCHH)(O)	115.0125	0.609	2	115.0125	0.371	2	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[3]CH)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CC[3]CH)(CCHH)(H)2	C(CCHH)(CH3)(O)	115.0235	0.316	2	115.0235	0.100	2	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[3]HH)(CCHH)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CC[3]HH)(CCHH)(H)2	C(CCHH)2(O)	113.8510	0.000	1	113.8510	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[5,6]HH)(CCHH)(H)2	C(CC[5,6]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CC[5,6]HH)(CCHH)(H)2	C(CC[5,6]HH)(CCHH)(O)	115.9970	0.000	1	115.9970	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[5]CC)(CCHH)(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CC[5]CC)(CCHH)(H)2	C(CCCH)(CCHH)(O)	114.5670	0.000	1	114.5670	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCCO)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCCO)(CCHH)(O)	115.3957	2.518	4	115.3957	6.342	4	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(CC3)(O)	C(CCHH)(CCO)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCHH)(CC3)(O)	113.5290	0.000	1	113.5290	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[5]HH)(CCHH)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CC[5]HH)(CCHH)(H)2	C(CCHH)2(O)	115.6260	3.671	3	115.6260	13.478	3	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[6]HH)(CCHH)(H)2	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(H)2	C(CC[6]HH)(CCHH)(H)2	C(CCHH)(CCHO)(O)	112.7590	0.000	1	112.7590	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[6a]CC)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CC[6a]CC)(CCHH)(H)2	C(CCHH)(CH3)(O)	115.2200	0.000	1	115.2200	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[6a]CS)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CC[6a]CS)(CCHH)(H)2	C(CCHH)(CH3)(O)	111.8850	0.000	1	111.8850	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[6a]C[6]C)(CCHH)(H)2	C(CCCO)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CC[6a]C[6]C)(CCHH)(H)2	C(CCCO)(CCHH)(O)	112.4850	0.000	1	112.4850	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)2(O)	113.0800	0.000	1	113.0800	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CC[6a]CH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CC[6a]CH)(CCHH)(O)	109.8590	0.000	1	109.8590	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CC[6a]HN)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CC[6a]HN)(CCHH)(H)2	C(CCHH)(CH3)(O)	114.4310	0.000	1	114.4310	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CN[5a]HH)(CCHH)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CN[5a]HH)(CCHH)(H)2	C(CCHH)2(O)	115.9545	0.487	2	115.9545	0.237	2	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(H)2	C(CSiHH)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CSiHH)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(O)	113.6490	0.000	1	113.6490	0.000	1	114.6936	14.592	142	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-4:H-1:	C(CCHH)(CHN)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NC3)(H)	C(CCHH)(CHN)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(NC3)(H)	110.5485	2.170	2	110.5485	4.709	2	111.1297	3.368	3	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-4:H-1:	C(CCHH)(CHN)(H)2	C(CCHH)2(H)2	C(CCHH)(NH3)(H)	C(CCHH)(CHN)(H)2	C(CCHH)2(H)2	C(CCHH)(NH3)(H)	112.2920	0.000	1	112.2920	0.000	1	111.1297	3.368	3	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	P-4:C-4:H-1:	C(CCHH)(CHP)(H)2	C(CCHH)(CH3)(H)2	C(PPtCC)(CCHH)(H)	C(CCHH)(CHP)(H)2	C(CCHH)(CH3)(H)2	C(PPtCC)(CCHH)(H)	113.7440	0.986	2	113.7440	0.972	2	113.3887	0.865	3	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	P-4:C-4:H-1:	C(CCHH)(CHP)(H)2	C(CCHH)2(H)2	C(PC[6a]PtC)(CCHH)(H)	C(CCHH)(CHP)(H)2	C(CCHH)2(H)2	C(PC[6a]PtC)(CCHH)(H)	112.6780	0.000	1	112.6780	0.000	1	113.3887	0.865	3	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:C-4:H-1:	C(CHHN)(CCH)(H)2	C(CCHH)(NC3)(H)2	C(CCHH)(CH3)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(NC3)(H)2	C(CCHH)(CH3)(H)	111.9470	3.629	2	111.9470	13.169	2	111.9470	13.169	2	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:S-4:H-1:H-1:	C-4:C-4:O-1:	C(CHHS)(CCO)(H)2	C(CCHH)(SCOO)(H)2	C(CC[6a]HH)(CCHH)(O)	C(CHHS)(CCO)(H)2	C(CCHH)(SCOO)(H)2	C(CC[6a]HH)(CCHH)(O)	111.9840	0.000	1	111.9840	0.000	1	111.9840	0.000	1	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[3]HH)(CCO)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(CCHH)(CCHO)(O)	C(CC[3]HH)(CCO)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(CCHH)(CCHO)(O)	115.3080	0.000	1	115.3080	0.000	1	114.3950	1.667	2	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[3]HH)(CCO)(H)2	C(C[3]C[6a]C[3]2)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[3]HH)(CCO)(H)2	C(C[3]C[6a]C[3]2)(CCHH)(H)2	C(CCHH)(CH3)(O)	113.4820	0.000	1	113.4820	0.000	1	114.3950	1.667	2	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[3]HH)(CC[5]O)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C(CC[3]HH)(CC[5]O)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	118.0790	0.000	1	118.0790	0.000	1	118.0790	0.000	1	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[4]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[4]HH)(CCO)(H)2	C(C[4]C[4]2H)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[4]HH)(CCO)(H)2	C(C[4]C[4]2H)(CCHH)(H)2	C(CCHH)(CH3)(O)	116.3455	1.070	4	116.3455	1.144	4	116.3455	1.144	4	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(CCCH)(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(CCCH)(CCHH)(O)	113.7930	0.000	1	113.7930	0.000	1	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C(CCHH)(CH3)(O)	114.1960	0.000	1	114.1960	0.000	1	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6a]C[5]O)(CCHH)(H)2	C(CCHH)2(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6a]C[5]O)(CCHH)(H)2	C(CCHH)2(O)	113.3655	0.122	2	113.3655	0.015	2	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6a]O[5]H)(CCHH)(H)2	C(CCHH)2(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6a]O[5]H)(CCHH)(H)2	C(CCHH)2(O)	112.5180	0.000	1	112.5180	0.000	1	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(CCHH)(CH3)(O)	113.7140	1.093	7	113.7140	1.196	7	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(CCHH)2(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C(CCHH)2(O)	115.0182	2.594	5	115.0182	6.728	5	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2Fe)(CCHH)(H)2	C(CCHH)2(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2Fe)(CCHH)(H)2	C(CCHH)2(O)	113.3450	0.000	1	113.3450	0.000	1	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2Fe)(CCHH)(H)2	C(CC[6a]2C[5])(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2Fe)(CCHH)(H)2	C(CC[6a]2C[5])(CCHH)(O)	111.3300	0.000	1	111.3300	0.000	1	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCCH)(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCCH)(CCHH)(O)	114.2985	0.411	2	114.2985	0.169	2	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CH3)(O)	115.6020	0.000	1	115.6020	0.000	1	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)2(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)2(O)	114.2630	0.515	2	114.2630	0.265	2	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C(CClCH)(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C(CClCH)(CCHH)(O)	111.1615	0.859	2	111.1615	0.738	2	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[6a]C[5]2)(CCHH)(H)2	C(CCHH)2(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[6a]C[5]2)(CCHH)(H)2	C(CCHH)2(O)	113.1840	0.000	1	113.1840	0.000	1	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[6a]C[5]N[5])(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[6a]C[5]N[5])(CCHH)(H)2	C(CCHH)(CH3)(O)	113.2192	0.351	9	113.2192	0.123	9	113.6169	2.072	36	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]HH)(CC[5]O)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C(CC[5]HH)(CC[5]O)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(O)	114.3250	0.000	1	114.3250	0.000	1	111.6900	13.886	2	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5]HH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]HH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	109.0550	0.000	1	109.0550	0.000	1	111.6900	13.886	2	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6]-4:C-4:O-1:	C(CC[5]HH)(CC[6]O)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C(CC[5]HH)(CC[6]O)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	116.2040	0.000	1	116.2040	0.000	1	116.2040	0.000	1	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6,6]-4:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CC[6,6]HH)(CCH)(H)2	C(C[6,6]C[5,6]N[6,6]C[6])(CCHH)(H)2	C(CCHH)(CH3)(H)	C(CC[6,6]HH)(CCH)(H)2	C(C[6,6]C[5,6]N[6,6]C[6])(CCHH)(H)2	C(CCHH)(CH3)(H)	111.8230	0.000	1	111.8230	0.000	1	111.8230	0.000	1	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C(CCHH)(CH3)(O)	115.9140	2.128	2	115.9140	4.530	2	114.8372	5.040	16	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C(CCHH)2(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C(CCHH)2(O)	114.2260	0.000	1	114.2260	0.000	1	114.8372	5.040	16	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[5,6]N[6]C)(CCHH)(H)2	C(CC[5,6]CH)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[5,6]N[6]C)(CCHH)(H)2	C(CC[5,6]CH)(CCHH)(O)	120.1240	0.000	1	120.1240	0.000	1	114.8372	5.040	16	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C(CCHH)2(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C(CCHH)2(O)	113.5950	0.000	1	113.5950	0.000	1	114.8372	5.040	16	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)2(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)2(O)	117.5640	0.000	1	117.5640	0.000	1	114.8372	5.040	16	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(CCCH)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(CCCH)(CCHH)(O)	115.6580	0.000	1	115.6580	0.000	1	114.8372	5.040	16	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C(CC[6a]C[6]H)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C(CC[6a]C[6]H)(CCHH)(O)	114.5160	0.000	2	114.5160	0.000	2	114.8372	5.040	16	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6a]N[6]H)(CCHH)(H)2	C(CCHH)2(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6a]N[6]H)(CCHH)(H)2	C(CCHH)2(O)	109.9610	0.000	1	109.9610	0.000	1	114.8372	5.040	16	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCCO)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCCO)(CCHH)(O)	113.3370	0.000	1	113.3370	0.000	1	114.8372	5.040	16	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(CH3)(O)	113.4870	0.356	2	113.4870	0.127	2	114.8372	5.040	16	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(O)	114.8960	0.000	1	114.8960	0.000	1	114.8372	5.040	16	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2O)(CCHH)(H)2	C(CCHH)2(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2O)(CCHH)(H)2	C(CCHH)2(O)	115.6620	0.000	1	115.6620	0.000	1	114.8372	5.040	16	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2Ru)(CCHH)(H)2	C(CCHH)(CH3)(O)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2Ru)(CCHH)(H)2	C(CCHH)(CH3)(O)	114.5390	0.000	1	114.5390	0.000	1	114.8372	5.040	16	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[4]-4:C-4:O-1:	C(CC[6]HH)(CC[4]O)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(C[4]C[4]2H)(CCHH)(O)	C(CC[6]HH)(CC[4]O)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(C[4]C[4]2H)(CCHH)(O)	112.8028	1.829	5	112.8028	3.346	5	112.8028	3.346	5	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	N-4:C-4:H-1:	C(CHHN)(CHN)(H)2	C(NCoCH)(CCHH)(H)2	C(NCoCC)(CCHH)(H)	C(CHHN)(CHN)(H)2	C(NCoCH)(CCHH)(H)2	C(NCoCC)(CCHH)(H)	114.7440	0.000	1	114.7440	0.000	1	113.9310	0.648	3	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	N-4:C-4:H-1:	C(CHHN)(CHN)(H)2	C(NMnHH)(CCHH)(H)2	C(NMnHH)(CCHH)(H)	C(CHHN)(CHN)(H)2	C(NMnHH)(CCHH)(H)2	C(NMnHH)(CCHH)(H)	113.9150	0.000	1	113.9150	0.000	1	113.9310	0.648	3	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	N-4:C-4:H-1:H-1:	N-4:C-4:H-1:	C(CHHN)(CHN)(H)2	C(NNiCH)(CCHH)(H)2	C(NNiHH)(CCHH)(H)	C(CHHN)(CHN)(H)2	C(NNiCH)(CCHH)(H)2	C(NNiHH)(CCHH)(H)	113.1340	0.000	1	113.1340	0.000	1	113.9310	0.648	3	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	P-4:C-4:H-1:	C(CHHP)(CHP)(H)2	C(PC[6a]C[6]Ag)(CCHH)(H)2	C(PC[6a]2Ag)(CCHH)(H)	C(CHHP)(CHP)(H)2	C(PC[6a]C[6]Ag)(CCHH)(H)2	C(PC[6a]2Ag)(CCHH)(H)	117.2860	0.000	1	117.2860	0.000	1	115.2035	8.674	2	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	P-4:C-4:H-1:	C(CHHP)(CHP)(H)2	C(PCoCC)(CCHH)(H)2	C(PCoCC)(CCHH)(H)	C(CHHP)(CHP)(H)2	C(PCoCC)(CCHH)(H)2	C(PCoCC)(CCHH)(H)	113.1210	0.000	1	113.1210	0.000	1	115.2035	8.674	2	114.5557	12.597	250	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	B-4:C-4:C-2:	C(CCHH)(CBC)(H)2	C(CCHH)(CH3)(H)2	C(BC[6a]3)(CCHH)(CC)	C(CCHH)(CBC)(H)2	C(CCHH)(CH3)(H)2	C(BC[6a]3)(CCHH)(CC)	115.3700	1.015	2	115.3700	1.031	2	115.3700	1.031	2	114.6892	8.842	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-2:	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)2(CC)	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)2(CC)	116.1280	0.000	1	116.1280	0.000	1	116.1280	0.000	1	114.6892	8.842	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)(CH3)(H)2	C(CCCH)(CCHH)(NO)	C(CCHH)(CCN)(H)2	C(CCHH)(CH3)(H)2	C(CCCH)(CCHH)(NO)	114.5380	0.000	1	114.5380	0.000	1	115.2067	3.469	23	114.6892	8.842	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCHS)(NN)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCHS)(NN)	113.3620	0.000	1	113.3620	0.000	1	115.2067	3.469	23	114.6892	8.842	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCHS)(NO)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)(CCHS)(NO)	114.8690	0.000	1	114.8690	0.000	1	115.2067	3.469	23	114.6892	8.842	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)2(NN)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)2(NN)	115.4517	2.005	18	115.4517	4.022	18	115.2067	3.469	23	114.6892	8.842	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)2(NO)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(CCHH)2(NO)	114.4270	1.300	2	114.4270	1.689	2	115.2067	3.469	23	114.6892	8.842	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:P-4:C-2:	C(CCHH)(CCP)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(PC3)(CC)	C(CCHH)(CCP)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)(PC3)(CC)	117.6080	0.980	2	117.6080	0.960	2	117.6080	0.960	2	114.6892	8.842	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-2:	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C(CCHH)2(OH)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C(CCHH)2(OH)	106.0315	0.665	2	106.0315	0.443	2	106.0315	0.443	2	114.6892	8.842	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:2:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CC[6]HH)(CCN)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(CH3)(NN)	C(CC[6]HH)(CCN)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(CH3)(NN)	111.4640	0.000	1	111.4640	0.000	1	111.4640	0.000	1	114.6892	8.842	31	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:C-4:C-3:	C(CClCH)(CCC)(H)2	C(CCHH)2(Cl)(H)	C(CCHH)(CH3)(CHI)	C(CClCH)(CCC)(H)2	C(CCHH)2(Cl)(H)	C(CCHH)(CH3)(CHI)	115.1305	0.378	2	115.1305	0.143	2	114.1915	2.801	4	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:C-4:C-3:	C(CClCH)(CCC)(H)2	C(CC[6a]CH)(CCHH)(Cl)(H)	C(CCHH)(CHHO)(CHH)	C(CClCH)(CCC)(H)2	C(CC[6a]CH)(CCHH)(Cl)(H)	C(CCHH)(CHHO)(CHH)	113.2525	2.176	2	113.2525	4.734	2	114.1915	2.801	4	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	B-4:C-4:C-3:	C(CCHH)(CBC)(H)2	C(CCHH)(CH3)(H)2	C(BC[6a]3)(CCHH)(CCP)	C(CCHH)(CBC)(H)2	C(CCHH)(CH3)(H)2	C(BC[6a]3)(CCHH)(CCP)	120.1260	0.000	1	120.1260	0.000	1	120.1260	0.000	1	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	115.5924	1.914	7	115.5924	3.662	7	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCCO)(CCHH)(H)2	C(CCCO)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CCCO)(CCHH)(H)2	C(CCCO)(CCHH)(CCH)	113.2460	0.000	1	113.2460	0.000	1	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCCO)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCCO)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	111.0640	1.448	2	111.0640	2.097	2	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(H)2	C(CCHH)(CH3)(CCH)	111.3495	0.210	2	111.3495	0.044	2	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)(CCHO)(CHH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)(CCHO)(CHH)	112.1490	0.000	1	112.1490	0.000	1	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)(CH3)(CCH)	113.6077	2.329	8	113.6077	5.423	8	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)(CHHO)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(H)2	C(CCHH)(CHHO)(CCH)	111.7987	0.256	3	111.7987	0.066	3	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CCu2C)(CCHH)(CCC)	C(CCHH)(CCC)(H)2	C(CCHH)(CH3)(H)2	C(CCu2C)(CCHH)(CCC)	114.2760	1.046	6	114.2760	1.094	6	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)(CHHO)(H)2	C(CRuCH)(CCHH)(CSiC)	C(CCHH)(CCC)(H)2	C(CCHH)(CHHO)(H)2	C(CRuCH)(CCHH)(CSiC)	118.0300	0.000	1	118.0300	0.000	1	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCCH)(CCHH)(CHS)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCCH)(CCHH)(CHS)	115.0645	1.655	2	115.0645	2.740	2	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CC3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CC3)(CCH)	115.2470	0.000	1	115.2470	0.000	1	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CC3)(CHH)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CC3)(CHH)	111.6650	0.000	1	111.6650	0.000	1	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CC3)(CHI)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CC3)(CHI)	112.3470	0.000	1	112.3470	0.000	1	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CH3)(CCH)	113.6653	1.476	7	113.6653	2.179	7	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)2(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)2(CCH)	111.9320	0.000	1	111.9320	0.000	1	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CMoCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CMoCH)(CCHH)(CCH)	115.3520	0.000	1	115.3520	0.000	1	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCCH)(CCHH)(CHH)	C(CCHH)(CCC)(H)2	C(CC[5]CH)(CCHH)(H)2	C(CCCH)(CCHH)(CHH)	116.4580	0.660	2	116.4580	0.436	2	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CC[5]HH)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[5]HH)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	118.0820	0.000	1	118.0820	0.000	1	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CC[6a]CC)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6a]CC)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	113.4080	0.000	1	113.4080	0.000	1	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(CH3)(CCC)	C(CCHH)(CCC)(H)2	C(CC[6a]HH)(CCHH)(H)2	C(CCHH)(CH3)(CCC)	111.9680	0.000	1	111.9680	0.000	1	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)2	C(CPtCH)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CPtCH)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	113.2990	0.000	1	113.2990	0.000	1	113.9081	4.432	51	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:N-3:	C(CCHH)(CCN)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)2(NPtO)	C(CCHH)(CCN)(H)2	C(CCHH)(CH3)(H)2	C(CCHH)2(NPtO)	111.8980	1.796	2	111.8980	3.226	2	111.8980	3.226	2	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:N-4:C-3:	C(CCHH)(CCN)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(NH3)(COO)	C(CCHH)(CCN)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)(NH3)(COO)	115.4200	0.000	1	115.4200	0.000	1	115.4200	0.000	1	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	N-4:C-4:C-3:	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(NC[6a]CC)(CCHH)(CBH)	C(CCHH)(CCN)(H)2	C(CCHH)2(H)2	C(NC[6a]CC)(CCHH)(CBH)	114.6860	0.000	1	114.6860	0.000	1	114.6860	0.000	1	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	P-4:C-4:C-3:	C(CCHH)(CCP)(H)2	C(CCHH)(CH3)(H)2	C(PC[6a]2O)(CCHH)(CCI)	C(CCHH)(CCP)(H)2	C(CCHH)(CH3)(H)2	C(PC[6a]2O)(CCHH)(CCI)	113.5690	0.000	1	113.5690	0.000	1	114.3770	0.668	3	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	P-4:C-4:C-3:	C(CCHH)(CCP)(H)2	C(CCHH)2(H)2	C(PC[6a]3)(CCHH)(CAlH)	C(CCHH)(CCP)(H)2	C(CCHH)2(H)2	C(PC[6a]3)(CCHH)(CAlH)	114.3590	0.000	1	114.3590	0.000	1	114.3770	0.668	3	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	P-4:C-4:C-3:	C(CCHH)(CCP)(H)2	C(CCHH)2(H)2	C(PC[6a]3)(CCHH)(CBH)	C(CCHH)(CCP)(H)2	C(CCHH)2(H)2	C(PC[6a]3)(CCHH)(CBH)	115.2030	0.000	1	115.2030	0.000	1	114.3770	0.668	3	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[3]HH)(CCC)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C(CC[5]HO)(CCHH)(CHH)	C(CC[3]HH)(CCC)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C(CC[5]HO)(CCHH)(CHH)	115.4495	0.721	4	115.4495	0.520	4	114.4938	3.677	10	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[3]HH)(CCC)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[3]HH)(CCC)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	113.8567	2.256	6	113.8567	5.090	6	114.4938	3.677	10	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C[4]-4:C-4:C-3:	C(CC[3]HH)(CC[4]C)(H)2	C(C[3]C[3]N[3]H)(CCHH)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	C(CC[3]HH)(CC[4]C)(H)2	C(C[3]C[3]N[3]H)(CCHH)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	113.9010	0.788	2	113.9010	0.620	2	113.9010	0.620	2	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[4]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[4]HH)(CCC)(H)2	C(C[4]C[4]2H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[4]HH)(CCC)(H)2	C(C[4]C[4]2H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	113.4148	0.197	5	113.4148	0.039	5	113.4148	0.039	5	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)2	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	115.3820	0.000	1	115.3820	0.000	1	114.8198	3.090	29	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C(CCCH)(CCHH)(CHH)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C(CCCH)(CCHH)(CHH)	116.4548	0.686	4	116.4548	0.470	4	114.8198	3.090	29	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	116.0140	0.000	1	116.0140	0.000	1	114.8198	3.090	29	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C(CCHH)(CH3)(CHH)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C(CCHH)(CH3)(CHH)	116.2780	0.000	1	116.2780	0.000	1	114.8198	3.090	29	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CF3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CF3)(CCH)	116.7890	0.000	1	116.7890	0.000	1	114.8198	3.090	29	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	113.6791	0.920	16	113.6791	0.846	16	114.8198	3.090	29	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CHHO)(CCH)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(CCHH)(CHHO)(CCH)	115.1385	0.647	2	115.1385	0.419	2	114.8198	3.090	29	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	118.2255	2.913	2	118.2255	8.483	2	114.8198	3.090	29	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C(CCHH)(CH3)(CHH)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C(CCHH)(CH3)(CHH)	113.8990	0.000	1	113.8990	0.000	1	114.8198	3.090	29	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	114.9307	1.447	9	114.9307	2.093	9	114.9307	2.093	9	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)2	C(C[6]C[3,6]C[6]C)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[3,6]C[6]C)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	117.0860	0.000	1	117.0860	0.000	1	113.6520	6.619	48	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	113.9430	0.000	1	113.9430	0.000	1	113.6520	6.619	48	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	111.2594	1.385	10	111.2594	1.919	10	113.6520	6.619	48	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(CCHH)(CCHO)(CHH)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(CCHH)(CCHO)(CHH)	115.6615	4.120	2	115.6615	16.977	2	113.6520	6.619	48	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	114.6850	2.772	4	114.6850	7.683	4	113.6520	6.619	48	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	115.5734	2.415	12	115.5734	5.835	12	113.6520	6.619	48	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	112.5907	1.326	13	112.5907	1.757	13	113.6520	6.619	48	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C(CCHH)(CH3)(CHH)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C(CCHH)(CH3)(CHH)	115.7630	0.000	1	115.7630	0.000	1	113.6520	6.619	48	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C(CCHH)(CH3)(CCH)	113.8222	2.803	4	113.8222	7.855	4	113.6520	6.619	48	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[4]-4:C-4:C-3:	C(CC[6]HH)(CC[4]C)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	C(CC[6]HH)(CC[4]C)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	114.2850	1.986	2	114.2850	3.942	2	114.3700	1.644	14	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[4]-4:C-4:C-3:	C(CC[6]HH)(CC[4]C)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	C(CC[6]HH)(CC[4]C)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	114.3842	1.258	12	114.3842	1.583	12	114.3700	1.644	14	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	Ga-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CGaHH)(CCC)(H)2	C(GaCl2P)(CCHH)(H)2	C(CCHH)(CH3)(CHH)	C(CGaHH)(CCC)(H)2	C(GaCl2P)(CCHH)(H)2	C(CCHH)(CH3)(CHH)	113.5920	0.000	1	113.5920	0.000	1	113.5920	0.000	1	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:3:	C-4:C-3:H-1:H-1:	P-4:C-4:H-1:H-1:	P-4:C-4:C-3:	C(CHHP)(CCP)(H)2	C(PC[6a]2S)(CCHH)(H)2	C(PC[6a]2S)(CCHH)(CCH)	C(CHHP)(CCP)(H)2	C(PC[6a]2S)(CCHH)(H)2	C(PC[6a]2S)(CCHH)(CCH)	110.6600	0.000	1	110.6600	0.000	1	110.6600	0.000	1	114.1095	4.433	182	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-4:	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CH3)2	C(CCHH)(CCC)(H)2	C(CCHH)2(H)2	C(CCHH)(CH3)2	116.8380	0.214	2	116.8380	0.046	2	116.8380	0.046	2	116.5530	0.266	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:1:1:	4:4:4:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[4]-4:C-4:C-4:	C(CC[6]HH)(CC[4]C)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(C[4]C[4]2H)(CCHH)(CH3)	C(CC[6]HH)(CC[4]C)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C(C[4]C[4]2H)(CCHH)(CH3)	115.9830	0.000	1	115.9830	0.000	1	115.9830	0.000	1	116.5530	0.266	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	N-2:C-4:O-1:	C(CCHO)(CNO)(H)2	C(CCHH)(CH3)(ON)(H)	C(NC[6])(CCHH)(O)	C(CCHO)(CNO)(H)2	C(CCHH)(CH3)(ON)(H)	C(NC[6])(CCHH)(O)	113.1280	0.000	1	113.1280	0.000	1	113.1280	0.000	1	113.1280	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)(CCHO)(OH)(H)	C(CC[6a]H)(CCHH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CCHO)(OH)(H)	C(CC[6a]H)(CCHH)(H)	112.5760	3.086	2	112.5760	9.522	2	112.2519	3.862	8	113.0083	3.283	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)2(OC)(H)	C(CC[6]C)(CCHH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)2(OC)(H)	C(CC[6]C)(CCHH)(H)	111.8340	0.343	4	111.8340	0.117	4	112.2519	3.862	8	113.0083	3.283	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)2(OH)(H)	C(CC[6]C)(CCHH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)2(OH)(H)	C(CC[6]C)(CCHH)(H)	109.9590	0.000	1	109.9590	0.000	1	112.2519	3.862	8	113.0083	3.283	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(CCH)(H)2	C(CC[6a]HO)(CCHH)(OH)(H)	C(CC[6a]H)(CCHH)(H)	C(CCHO)(CCH)(H)2	C(CC[6a]HO)(CCHH)(OH)(H)	C(CC[6a]H)(CCHH)(H)	115.5680	0.000	1	115.5680	0.000	1	112.2519	3.862	8	113.0083	3.283	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	N-3:C-4:O-1:	C(CCHO)(CNO)(H)2	C(CCHH)2(ON)(H)	C(NC[6]H)(CCHH)(O)	C(CCHO)(CNO)(H)2	C(CCHH)2(ON)(H)	C(NC[6]H)(CCHH)(O)	114.5120	0.000	1	114.5120	0.000	1	114.5120	0.000	1	113.0083	3.283	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]HO)(CC[6a]O)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HO)(CC[6a]O)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.6915	0.052	2	113.6915	0.003	2	113.6915	0.003	2	113.0083	3.283	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:S-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]HS)(CC[6a]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(SS)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HS)(CC[6a]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(SS)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.6085	1.655	2	114.6085	2.740	2	114.6085	2.740	2	113.0083	3.283	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-2:H-1:	C[5a]-3:C-4:O-1:	C(CC[6]HO)(CC[5a]O)(H)2	C(C[6]C[6]O[6]C)(CCHH)(OH)(H)	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[6]HO)(CC[5a]O)(H)2	C(C[6]C[6]O[6]C)(CCHH)(OH)(H)	C(C[5a]C[5a]O[5a])(CCHH)(O)	112.9890	0.000	1	112.9890	0.000	1	112.9890	0.000	1	113.0083	3.283	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:C-4:C-4:	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(C[5]C[5]2)(CCHH)(CH3)	114.1805	2.451	4	114.1805	6.005	4	114.1805	6.005	4	114.5192	5.077	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	3:4:4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[6]-3:C-4:C-4:	C(CC[5]HO)(CC[6]C)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[5]HO)(CC[6]C)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(C[6]C[6]2)(CCHH)(CH3)	115.8740	0.000	1	115.8740	0.000	1	115.8740	0.000	1	114.5192	5.077	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-1:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(CHHN)(OH)(H)	C(CCHH)(O)2	C(CCHO)(COO)(H)2	C(CCHH)(CHHN)(OH)(H)	C(CCHH)(O)2	113.2000	1.890	4	113.2000	3.574	4	113.2748	2.160	6	113.2748	2.160	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-1:O-1:	C(CCHO)(COO)(H)2	C(CCHH)2(OH)(H)	C(CCHH)(O)2	C(CCHO)(COO)(H)2	C(CCHH)2(OH)(H)	C(CCHH)(O)2	113.4245	0.112	2	113.4245	0.013	2	113.2748	2.160	6	113.2748	2.160	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(Cl)(H)	C(CClCH)(CCHO)(OH)(H)	C(CClCH)(OC)(O)	C(CCHO)(COO)(Cl)(H)	C(CClCH)(CCHO)(OH)(H)	C(CClCH)(OC)(O)	112.0772	1.302	5	112.0772	1.695	5	112.0772	1.695	5	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:N-2:H-1:	C(CCHO)(CHN)(H)2	C(CCHH)2(OSi)(H)	C(CCHH)(NN)(H)	C(CCHO)(CHN)(H)2	C(CCHH)2(OSi)(H)	C(CCHH)(NN)(H)	111.1390	0.000	1	111.1390	0.000	1	111.1390	0.000	1	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCCH)(CCHH)(OH)(H)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	C(CCCH)(CCHH)(OH)(H)	C(CCHH)(OC)(O)	115.9960	0.000	1	115.9960	0.000	1	113.5027	5.245	28	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(CC3)(OH)(H)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	C(CCHH)(CC3)(OH)(H)	C(CCHH)(OC)(O)	111.2977	0.729	6	111.2977	0.531	6	113.5027	5.245	28	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(CC3)(OSi)(H)	C(CCHH)(OH)(O)	C(CCHO)(COO)(H)2	C(CCHH)(CC3)(OSi)(H)	C(CCHH)(OH)(O)	113.9670	0.000	1	113.9670	0.000	1	113.5027	5.245	28	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(CCHN)(OH)(H)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	C(CCHH)(CCHN)(OH)(H)	C(CCHH)(OC)(O)	114.3289	1.152	7	114.3289	1.326	7	113.5027	5.245	28	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(CCHO)(OH)(H)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	C(CCHH)(CCHO)(OH)(H)	C(CCHH)(OC)(O)	119.8950	0.000	1	119.8950	0.000	1	113.5027	5.245	28	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(CH3)(OC)(H)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	C(CCHH)(CH3)(OC)(H)	C(CCHH)(OC)(O)	113.3570	1.964	5	113.3570	3.857	5	113.5027	5.245	28	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(CH3)(OH)(H)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	C(CCHH)(CH3)(OH)(H)	C(CCHH)(OC)(O)	116.4060	0.000	1	116.4060	0.000	1	113.5027	5.245	28	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(CHHN)(OC)(H)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	C(CCHH)(CHHN)(OC)(H)	C(CCHH)(OC)(O)	114.2840	0.000	1	114.2840	0.000	1	113.5027	5.245	28	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(CHHN)(OC)(H)	C(CCHH)(OH)(O)	C(CCHO)(COO)(H)2	C(CCHH)(CHHN)(OC)(H)	C(CCHH)(OH)(O)	112.1840	0.000	1	112.1840	0.000	1	113.5027	5.245	28	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(CHHN)(OH)(H)	C(CCHH)(OH)(O)	C(CCHO)(COO)(H)2	C(CCHH)(CHHN)(OH)(H)	C(CCHH)(OH)(O)	111.9510	0.000	1	111.9510	0.000	1	113.5027	5.245	28	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)(CHHN)(OP)(H)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	C(CCHH)(CHHN)(OP)(H)	C(CCHH)(OC)(O)	116.4050	0.000	1	116.4050	0.000	1	113.5027	5.245	28	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(H)2	C(CCHH)2(OH)(H)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	C(CCHH)2(OH)(H)	C(CCHH)(OC)(O)	111.0570	0.808	2	111.0570	0.652	2	113.5027	5.245	28	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[3]HO)(COO)(H)2	C(C[3]C[3]2H)(CCHH)(OC)(H)	C(CCHH)(OH)(O)	C(CC[3]HO)(COO)(H)2	C(C[3]C[3]2H)(CCHH)(OC)(H)	C(CCHH)(OH)(O)	110.5390	0.000	1	110.5390	0.000	1	110.5390	0.000	1	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:N-2:H-1:	C-4:O-2:O-1:	C(CC[5]HN)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NN)(H)	C(CCHH)(OC)(O)	C(CC[5]HN)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NN)(H)	C(CCHH)(OC)(O)	114.9700	0.000	1	114.9700	0.000	1	114.9700	0.000	1	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[5]HO)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C(CCHH)(OC)(O)	C(CC[5]HO)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C(CCHH)(OC)(O)	113.3045	0.712	2	113.3045	0.507	2	113.3045	0.507	2	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6]HO)(COO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	C(CC[6]HO)(COO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	112.6070	0.000	1	112.6070	0.000	1	112.6070	0.000	1	113.1878	4.542	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(Cl)(H)	C(CClCH)2(OH)(H)	C(CClCH)(CCH)(H)	C(CCHO)(CCH)(Cl)(H)	C(CClCH)2(OH)(H)	C(CClCH)(CCH)(H)	111.4890	0.000	1	111.4890	0.000	1	111.4890	0.000	1	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCCH)(CCHH)(OC)(H)	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CCCH)(CCHH)(OC)(H)	C(CCHH)(CCC)(H)	112.9260	0.286	2	112.9260	0.082	2	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCCH)(CCHH)(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCCH)(CCHH)(OC)(H)	C(CCHH)(CCH)(H)	112.3635	0.295	2	112.3635	0.087	2	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCCH)(CCHH)(OH)(H)	C(CCHH)(CCS)(H)	C(CCHO)(CCH)(H)2	C(CCCH)(CCHH)(OH)(H)	C(CCHH)(CCS)(H)	111.0970	0.000	1	111.0970	0.000	1	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCCH)(CCHH)(OSi)(H)	C(CCHH)(CCS)(H)	C(CCHO)(CCH)(H)2	C(CCCH)(CCHH)(OSi)(H)	C(CCHH)(CCS)(H)	115.4637	2.194	7	115.4637	4.813	7	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)(CC3)(OSi)(H)	C(CCHH)(CHH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CC3)(OSi)(H)	C(CCHH)(CHH)(H)	113.4340	0.000	1	113.4340	0.000	1	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)(CCHO)(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CCHO)(OC)(H)	C(CCHH)(CCH)(H)	113.4830	2.899	2	113.4830	8.405	2	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)(CCHO)(OH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CCHO)(OH)(H)	C(CCHH)(CCH)(H)	112.5630	0.000	1	112.5630	0.000	1	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)(CH3)(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CH3)(OC)(H)	C(CCHH)(CCH)(H)	114.4247	1.678	13	114.4247	2.816	13	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)(CH3)(OH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CH3)(OH)(H)	C(CCHH)(CCH)(H)	114.4880	0.000	1	114.4880	0.000	1	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)(CHHO)(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CHHO)(OC)(H)	C(CCHH)(CCH)(H)	109.8000	0.000	1	109.8000	0.000	1	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)2(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)2(OC)(H)	C(CCHH)(CCH)(H)	114.9863	1.839	3	114.9863	3.383	3	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)2(OH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)2(OH)(H)	C(CCHH)(CCH)(H)	111.4977	0.652	4	111.4977	0.425	4	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CCHH)2(OSi)(H)	C(CCHH)(CHH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)2(OSi)(H)	C(CCHH)(CHH)(H)	113.2230	0.000	1	113.2230	0.000	1	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CC[5]CH)(CCHH)(OH)(H)	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CC[5]CH)(CCHH)(OH)(H)	C(CCHH)(CCC)(H)	114.4220	0.000	1	114.4220	0.000	1	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CC[5]CH)(CCHH)(OH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CC[5]CH)(CCHH)(OH)(H)	C(CCHH)(CCH)(H)	112.2890	0.000	1	112.2890	0.000	1	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)2	C(CC[6a]HH)(CCHH)(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CC[6a]HH)(CCHH)(OC)(H)	C(CCHH)(CCH)(H)	117.7330	0.000	1	117.7330	0.000	1	113.8884	4.356	42	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(H)2	C(CCCH)(CCHH)(OC)(H)	C(CCHH)(NCH)(O)	C(CCHO)(CNO)(H)2	C(CCCH)(CCHH)(OC)(H)	C(CCHH)(NCH)(O)	112.8430	0.000	1	112.8430	0.000	1	112.6648	0.198	5	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(H)2	C(CCHH)(CCHN)(OH)(H)	C(CCHH)(NCH)(O)	C(CCHO)(CNO)(H)2	C(CCHH)(CCHN)(OH)(H)	C(CCHH)(NCH)(O)	112.2360	0.000	1	112.2360	0.000	1	112.6648	0.198	5	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(H)2	C(CCHH)(CH3)(ON)(H)	C(CCHH)(NHO)(O)	C(CCHO)(CNO)(H)2	C(CCHH)(CH3)(ON)(H)	C(CCHH)(NHO)(O)	113.0970	0.000	1	113.0970	0.000	1	112.6648	0.198	5	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(H)2	C(CCHH)2(OH)(H)	C(CCHH)(NCC)(O)	C(CCHO)(CNO)(H)2	C(CCHH)2(OH)(H)	C(CCHH)(NCC)(O)	112.1410	0.000	1	112.1410	0.000	1	112.6648	0.198	5	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(H)2	C(CCHH)2(OH)(H)	C(CCHH)(NCH)(O)	C(CCHO)(CNO)(H)2	C(CCHH)2(OH)(H)	C(CCHH)(NCH)(O)	113.0070	0.000	1	113.0070	0.000	1	112.6648	0.198	5	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:S-2:H-1:	C-4:N-3:O-1:	C(CCHS)(CNO)(H)2	C(CCHH)(CCHN)(SC)(H)	C(CCHH)(NCH)(O)	C(CCHS)(CNO)(H)2	C(CCHH)(CCHN)(SC)(H)	C(CCHH)(NCH)(O)	111.9890	0.000	1	111.9890	0.000	1	111.9890	0.000	1	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5,6]-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[5,6]HO)(CCH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(OH)(H)	C(CCHH)(CCH)(H)	C(CC[5,6]HO)(CCH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(OH)(H)	C(CCHH)(CCH)(H)	114.7440	0.000	1	114.7440	0.000	1	114.7440	0.000	1	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[5]HO)(CCH)(H)2	C(C[5]C[5,5]N[5]H)(CCHH)(OH)(H)	C(CCHH)(CHH)(H)	C(CC[5]HO)(CCH)(H)2	C(C[5]C[5,5]N[5]H)(CCHH)(OH)(H)	C(CCHH)(CHH)(H)	110.1070	0.000	1	110.1070	0.000	1	112.3757	3.986	3	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[5]HO)(CCH)(H)2	C(C[5]C[5]2Fe)(CCHH)(OC)(H)	C(CCHH)(CHH)(H)	C(CC[5]HO)(CCH)(H)2	C(C[5]C[5]2Fe)(CCHH)(OC)(H)	C(CCHH)(CHH)(H)	113.5100	0.502	2	113.5100	0.252	2	112.3757	3.986	3	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6,6]-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6,6]HO)(CCH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(OH)(H)	C(CCHH)(CCH)(H)	C(CC[6,6]HO)(CCH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(OH)(H)	C(CCHH)(CCH)(H)	114.0760	0.497	5	114.0760	0.247	5	114.0760	0.247	5	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(OC)(H)	C(CCHH)(CHH)(H)	C(CC[6]HO)(CCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(OC)(H)	C(CCHH)(CHH)(H)	115.2060	0.000	1	115.2060	0.000	1	114.4940	1.014	2	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(OH)(H)	C(CCHH)(CHH)(H)	C(CC[6]HO)(CCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(OH)(H)	C(CCHH)(CHH)(H)	113.7820	0.000	1	113.7820	0.000	1	114.4940	1.014	2	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CC[6]HO)(CNO)(H)2	C(C[6]C[6]O[6]O)(CCHH)(OC)(H)	C(CCHH)(NHH)(O)	C(CC[6]HO)(CNO)(H)2	C(C[6]C[6]O[6]O)(CCHH)(OC)(H)	C(CCHH)(NHH)(O)	114.8240	0.000	1	114.8240	0.000	1	114.8240	0.000	1	113.7078	3.560	61	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:C-3:	C(CCHO)(CCC)(H)2	C(CCCH)(CCHH)(OC)(H)	C(CCHH)(CCH)(COO)	C(CCHO)(CCC)(H)2	C(CCCH)(CCHH)(OC)(H)	C(CCHH)(CCH)(COO)	117.4450	0.000	1	117.4450	0.000	1	117.4450	0.000	1	116.3170	2.859	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:C-3:C-3:	C(CC[5]HO)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(CCHH)(CCH)(CHO)	C(CC[5]HO)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(CCHH)(CCH)(CHO)	118.6600	0.000	1	118.6600	0.000	1	118.6600	0.000	1	116.3170	2.859	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:C-3:C-3:	C(CC[6]HO)(CCC)(H)2	C(C[6]C[5,6,6]C[6]H)(CCHH)(OC)(H)	C(CCHH)(CCC)(CHO)	C(CC[6]HO)(CCC)(H)2	C(C[6]C[5,6,6]C[6]H)(CCHH)(OC)(H)	C(CCHH)(CCC)(CHO)	115.1595	0.811	2	115.1595	0.658	2	115.1600	0.329	3	116.3170	2.859	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:3:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:C-3:C-3:	C(CC[6]HO)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(OH)(H)	C(CCHH)(CCH)(CHO)	C(CC[6]HO)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(OH)(H)	C(CCHH)(CCH)(CHO)	115.1610	0.000	1	115.1610	0.000	1	115.1600	0.329	3	116.3170	2.859	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(CCHH)(O)	C(CCHO)(CCO)(H)2	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(CCHH)(O)	114.0570	0.000	1	114.0570	0.000	1	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCFF)(CCHH)(OH)(H)	C(CCHH)(CC3)(O)	C(CCHO)(CCO)(H)2	C(CCFF)(CCHH)(OH)(H)	C(CCHH)(CC3)(O)	112.0980	0.000	1	112.0980	0.000	1	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)(CC3)(OH)(H)	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(H)2	C(CCHH)(CC3)(OH)(H)	C(CCHH)(CCHO)(O)	112.4920	0.286	2	112.4920	0.082	2	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)(CC3)(OH)(H)	C(CCHH)2(O)	C(CCHO)(CCO)(H)2	C(CCHH)(CC3)(OH)(H)	C(CCHH)2(O)	114.5030	0.000	1	114.5030	0.000	1	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)(CCHO)(OC)(H)	C(CCHH)(CHHO)(O)	C(CCHO)(CCO)(H)2	C(CCHH)(CCHO)(OC)(H)	C(CCHH)(CHHO)(O)	114.1595	1.483	2	114.1595	2.199	2	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)(CCHO)(OH)(H)	C(CCCS)(CCHH)(O)	C(CCHO)(CCO)(H)2	C(CCHH)(CCHO)(OH)(H)	C(CCCS)(CCHH)(O)	114.5330	0.000	1	114.5330	0.000	1	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)(CCHO)(OH)(H)	C(CCHH)(CH3)(O)	C(CCHO)(CCO)(H)2	C(CCHH)(CCHO)(OH)(H)	C(CCHH)(CH3)(O)	112.9320	0.000	1	112.9320	0.000	1	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)(CCHO)(OH)(H)	C(CCHH)2(O)	C(CCHO)(CCO)(H)2	C(CCHH)(CCHO)(OH)(H)	C(CCHH)2(O)	114.3825	1.261	2	114.3825	1.590	2	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)(CH3)(OC)(H)	C(CCHH)(CH3)(O)	C(CCHO)(CCO)(H)2	C(CCHH)(CH3)(OC)(H)	C(CCHH)(CH3)(O)	114.0795	3.181	2	114.0795	10.121	2	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)2(OC)(H)	C(CCCH)(CCHH)(O)	C(CCHO)(CCO)(H)2	C(CCHH)2(OC)(H)	C(CCCH)(CCHH)(O)	112.4680	0.000	1	112.4680	0.000	1	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)2(OC)(H)	C(CCHH)2(O)	C(CCHO)(CCO)(H)2	C(CCHH)2(OC)(H)	C(CCHH)2(O)	113.0430	0.000	1	113.0430	0.000	1	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)2(OC)(H)	C(CC[6a]HH)(CCHH)(O)	C(CCHO)(CCO)(H)2	C(CCHH)2(OC)(H)	C(CC[6a]HH)(CCHH)(O)	114.4590	0.000	1	114.4590	0.000	1	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)2(OH)(H)	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(H)2	C(CCHH)2(OH)(H)	C(CCHH)(CCHO)(O)	114.0400	0.824	2	114.0400	0.680	2	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)2(OH)(H)	C(CCHH)2(O)	C(CCHO)(CCO)(H)2	C(CCHH)2(OH)(H)	C(CCHH)2(O)	111.7340	0.000	1	111.7340	0.000	1	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(H)2	C(CCHH)2(OH)(H)	C(CC[6a]HH)(CCHH)(O)	C(CCHO)(CCO)(H)2	C(CCHH)2(OH)(H)	C(CC[6a]HH)(CCHH)(O)	116.8480	0.000	1	116.8480	0.000	1	113.7491	2.123	20	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[3]HO)(CCO)(H)2	C(C[3]C[3]2S)(CCHH)(OH)(H)	C(CCHH)(CH3)(O)	C(CC[3]HO)(CCO)(H)2	C(C[3]C[3]2S)(CCHH)(OH)(H)	C(CCHH)(CH3)(O)	116.0020	0.413	2	116.0020	0.171	2	116.0020	0.171	2	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[4]-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[4]HO)(CCO)(H)2	C(C[4]C[4]2S)(CCHH)(OH)(H)	C(CCHH)(CH3)(O)	C(CC[4]HO)(CCO)(H)2	C(C[4]C[4]2S)(CCHH)(OH)(H)	C(CCHH)(CH3)(O)	114.0770	0.000	1	114.0770	0.000	1	113.9860	0.017	2	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[4]-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[4]HO)(CCO)(H)2	C(C[4]C[4]N[4]H)(CCHH)(OH)(H)	C(CCHH)(CH3)(O)	C(CC[4]HO)(CCO)(H)2	C(C[4]C[4]N[4]H)(CCHH)(OH)(H)	C(CCHH)(CH3)(O)	113.8950	0.000	1	113.8950	0.000	1	113.9860	0.017	2	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[5]HO)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(OSi)(H)	C(CCHH)(CH3)(O)	C(CC[5]HO)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(OSi)(H)	C(CCHH)(CH3)(O)	113.8780	0.000	1	113.8780	0.000	1	113.0500	1.371	2	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[5]HO)(CCO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	C(CCHH)(CHOO)(O)	C(CC[5]HO)(CCO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	C(CCHH)(CHOO)(O)	112.2220	0.000	1	112.2220	0.000	1	113.0500	1.371	2	113.8868	2.106	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:O-2:H-1:	C[6]-4:C-4:C-3:	C(CC[3]HO)(CC[6]C)(H)2	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C(C[6]C[6]2H)(CCHH)(CHH)	C(CC[3]HO)(CC[6]C)(H)2	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C(C[6]C[6]2H)(CCHH)(CHH)	114.8930	0.000	1	114.8930	0.000	1	114.8930	0.000	1	114.9672	1.234	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CC[5]HO)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(CCHH)(CH3)(CCH)	C(CC[5]HO)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(CCHH)(CH3)(CCH)	114.8420	0.664	3	114.8420	0.441	3	114.8420	0.441	3	114.9672	1.234	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C-4:C-3:	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(C[5]C[5]2H)(CCHH)(CHH)	114.7840	0.000	1	114.7840	0.000	1	114.9677	2.912	4	114.9672	1.234	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C-4:C-3:	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(OH)(H)	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(OH)(H)	C(C[5]C[5]2H)(CCHH)(CHH)	115.0290	2.085	3	115.0290	4.345	3	114.9677	2.912	4	114.9672	1.234	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CC[6]HO)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(OH)(H)	C(CCHH)(CH3)(CCH)	C(CC[6]HO)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(OH)(H)	C(CCHH)(CH3)(CCH)	115.4150	0.000	1	115.4150	0.000	1	115.4150	0.000	1	114.9672	1.234	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:1:	4:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:C-4:	C(CCHO)(CCC)(H)2	C(CCHH)2(ON)(H)	C(CCHH)(CH3)2	C(CCHO)(CCC)(H)2	C(CCHH)2(ON)(H)	C(CCHH)(CH3)2	121.8650	0.000	1	121.8650	0.000	1	121.8650	0.000	1	121.8650	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:2:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-2:C-2:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CC[6a]CH)(CCHH)(CN)2	C(CCHH)(CHH)(H)	C(CC3)(CCH)(H)2	C(CC[6a]CH)(CCHH)(CN)2	C(CCHH)(CHH)(H)	114.2150	0.000	1	114.2150	0.000	1	114.4035	0.123	4	114.4035	0.123	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:2:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-2:C-2:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CC[6a]C[6]H)(CCHH)(CN)2	C(CCHH)(CHH)(H)	C(CC3)(CCH)(H)2	C(CC[6a]C[6]H)(CCHH)(CN)2	C(CCHH)(CHH)(H)	114.4663	0.401	3	114.4663	0.161	3	114.4035	0.123	4	114.4035	0.123	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:2:	4:4:1:	C-4:C-3:F-1:F-1:	C-4:C-4:O-2:O-2:	C-4:C-4:O-1:	C(CCOO)(CCO)(F)2	C(CCFF)(CF3)(OH)2	C(CCFF)(CC3)(O)	C(CCOO)(CCO)(F)2	C(CCFF)(CF3)(OH)2	C(CCFF)(CC3)(O)	110.1290	0.000	1	110.1290	0.000	1	110.1290	0.000	1	110.7295	0.721	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:2:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-2:O-2:	C-4:C-4:O-1:	C(CCOO)(CCO)(H)2	C(CCHH)(CH3)(OC)2	C(CCHH)(CCHO)(O)	C(CCOO)(CCO)(H)2	C(CCHH)(CH3)(OC)2	C(CCHH)(CCHO)(O)	111.3300	0.000	1	111.3300	0.000	1	111.3300	0.000	1	110.7295	0.721	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:2:2:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-2:C-2:	C-4:C-4:C-3:	C(CC3)(CCC)(H)2	C(CCHH)2(CN)2	C(CCHH)2(CHH)	C(CC3)(CCC)(H)2	C(CCHH)2(CN)2	C(CCHH)2(CHH)	113.5170	0.274	2	113.5170	0.075	2	113.5170	0.075	2	113.5170	0.075	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	2:4:1:	C-4:C-3:Br-1:H-1:	C-4:C-4:N-3:H-1:	S-2:C-4:O-1:	C(CCHN)(COS)(Br)(H)	C(CBrCH)(CH3)(NCH)(H)	C(SC[6a])(CBrCH)(O)	C(CCHN)(COS)(Br)(H)	C(CBrCH)(CH3)(NCH)(H)	C(SC[6a])(CBrCH)(O)	111.3510	0.000	1	111.3510	0.000	1	111.3510	0.000	1	111.3510	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	3:4:1:	C-4:C-3:Cl-1:H-1:	C[6]-4:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C(CC[6]HN)(CN[5]O)(Cl)(H)	C(C[6]C[6]2H)(CClCH)(NCH)(H)	C(N[5]C[5,6a]C[5])(CClCH)(O)	C(CC[6]HN)(CN[5]O)(Cl)(H)	C(C[6]C[6]2H)(CClCH)(NCH)(H)	C(N[5]C[5,6a]C[5])(CClCH)(O)	110.9470	0.873	2	110.9470	0.761	2	110.9470	0.761	2	112.3572	3.219	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)(CCH)(H)	C(CC[6]H)(CCHH)(H)	113.6980	0.633	5	113.6980	0.401	5	113.6480	0.336	6	112.3572	3.219	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)(CCO)(H)	C(CC[6]H)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)(CCO)(H)	C(CC[6]H)(CCHH)(H)	113.3980	0.000	1	113.3980	0.000	1	113.6480	0.336	6	112.3572	3.219	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(H)2	C(CN[5]HH)(CCHH)(CCH)(H)	C(NC[6a]H)(CCHH)(O)	C(CCCH)(CNO)(H)2	C(CN[5]HH)(CCHH)(CCH)(H)	C(NC[6a]H)(CCHH)(O)	113.1320	0.000	1	113.1320	0.000	1	113.1320	0.000	1	112.3572	3.219	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N-3:C-4:O-1:	C(CCHN)(CNO)(H)2	C(CCHH)(CF3)(NCH)(H)	C(NC[6]H)(CCHH)(O)	C(CCHN)(CNO)(H)2	C(CCHH)(CF3)(NCH)(H)	C(NC[6]H)(CCHH)(O)	110.1593	1.030	4	110.1593	1.061	4	110.1593	1.061	4	112.3572	3.219	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5a]-3:C-4:O-1:	C(CC[5]CH)(CC[5a]O)(H)2	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5]CH)(CC[5a]O)(H)2	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	111.5920	0.000	1	111.5920	0.000	1	111.5920	0.000	1	112.3572	3.219	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	111.8275	1.616	2	111.8275	2.611	2	112.3885	1.305	4	112.3572	3.219	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.9495	0.210	2	112.9495	0.044	2	112.3885	1.305	4	112.3572	3.219	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C(CC[5]CH)(CNO)(H)2	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	C(NC[6a]H)(CCHH)(O)	C(CC[5]CH)(CNO)(H)2	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	C(NC[6a]H)(CCHH)(O)	116.0890	0.000	1	116.0890	0.000	1	116.0890	0.000	1	112.3572	3.219	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-3:C-4:C-3:	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CCO)(H)	C(CC[5a]H)(CCHH)(CCO)	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CCO)(H)	C(CC[5a]H)(CCHH)(CCO)	114.5310	0.000	1	114.5310	0.000	1	114.5310	0.000	1	114.2810	0.125	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-3:C-4:C-3:	C(CCHN)(CCC)(H)2	C(CC[5a]CH)(CCHH)(NOO)(H)	C(CC[6a]H)(CCHH)(COO)	C(CCHN)(CCC)(H)2	C(CC[5a]CH)(CCHH)(NOO)(H)	C(CC[6a]H)(CCHH)(COO)	114.0310	0.000	1	114.0310	0.000	1	114.0310	0.000	1	114.2810	0.125	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C(CCCH)(COO)(H)2	C(CCCH)(CCHH)(COO)(H)	C(CCHH)(O)2	C(CCCH)(COO)(H)2	C(CCCH)(CCHH)(COO)(H)	C(CCHH)(O)2	113.5867	1.903	4	113.5867	3.623	4	114.0264	3.683	5	113.9026	4.532	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C(CCCH)(COO)(H)2	C(CCHH)2(COO)(H)	C(CCHH)(O)2	C(CCCH)(COO)(H)2	C(CCHH)2(COO)(H)	C(CCHH)(O)2	115.7850	0.000	1	115.7850	0.000	1	114.0264	3.683	5	113.9026	4.532	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:H-1:O-1:	C(CCHN)(CHO)(H)2	C(CCHH)2(NCH)(H)	C(CCHH)(H)(O)	C(CCHN)(CHO)(H)2	C(CCHH)2(NCH)(H)	C(CCHH)(H)(O)	111.9117	0.366	4	111.9117	0.134	4	111.9117	0.134	4	113.9026	4.532	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:S-3:H-1:	C-4:H-1:H-1:	C(CCHS)(CHH)(H)2	C(CCHH)2(SRhC)(H)	C(CCHH)(H)2	C(CCHS)(CHH)(H)2	C(CCHH)2(SRhC)(H)	C(CCHH)(H)2	114.4230	0.000	1	114.4230	0.000	1	114.4230	0.000	1	113.9026	4.532	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:H-1:H-1:	C(CCHN)(CHH)(H)2	C(CCHH)(NCHH)(COO)(H)	C(CCHH)(H)2	C(CCHN)(CHH)(H)2	C(CCHH)(NCHH)(COO)(H)	C(CCHH)(H)2	108.8520	0.000	1	108.8520	0.000	1	108.8520	0.000	1	113.9026	4.532	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(NCHH)(CNO)(H)	C(CCHH)(O)2	C(CCHN)(COO)(H)2	C(CCHH)(NCHH)(CNO)(H)	C(CCHH)(O)2	115.8477	1.025	3	115.8477	1.050	3	115.5789	0.839	7	113.9026	4.532	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(NH3)(CNO)(H)	C(CCHH)(O)2	C(CCHN)(COO)(H)2	C(CCHH)(NH3)(CNO)(H)	C(CCHH)(O)2	115.2000	0.000	1	115.2000	0.000	1	115.5789	0.839	7	113.9026	4.532	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:O-1:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(NH3)(COO)(H)	C(CCHH)(O)2	C(CCHN)(COO)(H)2	C(CCHH)(NH3)(COO)(H)	C(CCHH)(O)2	115.4363	1.122	3	115.4363	1.258	3	115.5789	0.839	7	113.9026	4.532	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:1:1:	C-4:C-3:H-1:H-1:	N-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C(CCHN)(COO)(H)2	C(NCuHH)(CCHH)(COO)(H)	C(CCHH)(O)2	C(CCHN)(COO)(H)2	C(NCuHH)(CCHH)(COO)(H)	C(CCHH)(O)2	114.0430	0.000	1	114.0430	0.000	1	114.0430	0.000	1	113.9026	4.532	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(F)2	C(CCFF)(CCHH)(NHS)(H)	C(CCFF)(OH)(O)	C(CCHN)(COO)(F)2	C(CCFF)(CCHH)(NHS)(H)	C(CCFF)(OH)(O)	114.7090	0.000	1	114.7090	0.000	1	114.7090	0.000	1	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:F-1:F-1:	C[5]-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[5]HN)(COO)(F)2	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	C(CCFF)(OC)(O)	C(CC[5]HN)(COO)(F)2	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	C(CCFF)(OC)(O)	115.1300	1.051	2	115.1300	1.104	2	115.1300	1.104	2	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:F-1:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(F)(H)	C(CCFH)(CCHH)(NCC)(H)	C(CCFH)(OC)(O)	C(CCHN)(COO)(F)(H)	C(CCFH)(CCHH)(NCC)(H)	C(CCFH)(OC)(O)	112.0570	0.000	1	112.0570	0.000	1	112.0570	0.000	1	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	B-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CBCH)(COO)(H)2	C(BC[5]ClH)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	C(CBCH)(COO)(H)2	C(BC[5]ClH)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	113.2385	0.897	2	113.2385	0.805	2	113.2385	0.805	2	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCCH)(CCHH)(COO)(H)	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	C(CCCH)(CCHH)(COO)(H)	C(CCHH)(OH)(O)	114.5112	1.773	5	114.5112	3.144	5	113.6062	3.116	18	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCCH)(CCHH)(COO)(H)	C(CCHH)(ONi)(O)	C(CCCH)(COO)(H)2	C(CCCH)(CCHH)(COO)(H)	C(CCHH)(ONi)(O)	111.8590	0.000	1	111.8590	0.000	1	113.6062	3.116	18	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CH3)(CCH)(H)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	C(CCHH)(CH3)(CCH)(H)	C(CCHH)(OC)(O)	111.9115	0.538	2	111.9115	0.290	2	113.6062	3.116	18	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CH3)(COO)(H)	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	C(CCHH)(CH3)(COO)(H)	C(CCHH)(OH)(O)	113.3587	0.722	6	113.3587	0.522	6	113.6062	3.116	18	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)2(COO)(H)	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	C(CCHH)2(COO)(H)	C(CCHH)(OH)(O)	115.3540	0.000	1	115.3540	0.000	1	113.6062	3.116	18	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CC[5a]CH)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	C(CC[5a]CH)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	114.5260	0.000	1	114.5260	0.000	1	113.6062	3.116	18	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CC[6a]CC)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	C(CC[6a]CC)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	113.3205	4.492	2	113.3205	20.180	2	113.6062	3.116	18	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCCH)(CCHH)(NCH)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CCCH)(CCHH)(NCH)(H)	C(CCHH)(OC)(O)	111.0600	0.000	1	111.0600	0.000	1	113.4557	5.836	17	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(CC3)(NHS)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CCHH)(CC3)(NHS)(H)	C(CCHH)(OC)(O)	111.9550	0.939	2	111.9550	0.882	2	113.4557	5.836	17	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(CC3)(NHS)(H)	C(CCHH)(OH)(O)	C(CCHN)(COO)(H)2	C(CCHH)(CC3)(NHS)(H)	C(CCHH)(OH)(O)	114.0805	1.275	2	114.0805	1.625	2	113.4557	5.836	17	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(CCHN)(NCC)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CCHH)(CCHN)(NCC)(H)	C(CCHH)(OC)(O)	114.5530	2.737	3	114.5530	7.488	3	113.4557	5.836	17	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(CCHN)(NOO)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CCHH)(CCHN)(NOO)(H)	C(CCHH)(OC)(O)	113.6480	0.000	1	113.6480	0.000	1	113.4557	5.836	17	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(CCHO)(NCC)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CCHH)(CCHO)(NCC)(H)	C(CCHH)(OC)(O)	114.7180	0.000	1	114.7180	0.000	1	113.4557	5.836	17	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(CF3)(NCH)(H)	C(CCHH)(OH)(O)	C(CCHN)(COO)(H)2	C(CCHH)(CF3)(NCH)(H)	C(CCHH)(OH)(O)	111.3460	0.466	3	111.3460	0.217	3	113.4557	5.836	17	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(CF3)(NHN)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CCHH)(CF3)(NHN)(H)	C(CCHH)(OC)(O)	109.7230	0.000	1	109.7230	0.000	1	113.4557	5.836	17	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(CH3)(NCH)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CCHH)(CH3)(NCH)(H)	C(CCHH)(OC)(O)	116.1320	0.000	1	116.1320	0.000	1	113.4557	5.836	17	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(CH3)(NCH)(H)	C(CCHH)(OH)(O)	C(CCHN)(COO)(H)2	C(CCHH)(CH3)(NCH)(H)	C(CCHH)(OH)(O)	115.9230	0.000	1	115.9230	0.000	1	113.4557	5.836	17	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CC[6a]HN)(CCHH)(NCC)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CC[6a]HN)(CCHH)(NCC)(H)	C(CCHH)(OC)(O)	117.7750	0.000	1	117.7750	0.000	1	113.4557	5.836	17	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(NCHH)(COO)(H)	C(CCHH)(OH)(O)	C(CCHN)(COO)(H)2	C(CCHH)(NCHH)(COO)(H)	C(CCHH)(OH)(O)	110.7000	0.000	1	110.7000	0.000	1	113.6831	4.441	14	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(NH3)(CNO)(H)	C(CCHH)(OH)(O)	C(CCHN)(COO)(H)2	C(CCHH)(NH3)(CNO)(H)	C(CCHH)(OH)(O)	119.0100	0.000	1	119.0100	0.000	1	113.6831	4.441	14	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(NH3)(COO)(H)	C(CCHH)(OH)(O)	C(CCHN)(COO)(H)2	C(CCHH)(NH3)(COO)(H)	C(CCHH)(OH)(O)	113.4878	1.349	12	113.4878	1.819	12	113.6831	4.441	14	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:S-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHS)(COO)(H)2	C(CCHH)(SO3)(COO)(H)	C(CCHH)(OC)(O)	C(CCHS)(COO)(H)2	C(CCHH)(SO3)(COO)(H)	C(CCHH)(OC)(O)	111.1663	0.817	3	111.1663	0.668	3	111.1663	0.668	3	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[3x6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[3x6]CH)(COO)(H)2	C(C[3x6]C[6,6]3)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	C(CC[3x6]CH)(COO)(H)2	C(C[3x6]C[6,6]3)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	112.1860	0.000	1	112.1860	0.000	1	112.1860	0.000	1	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[5]HN)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	C(CCHH)(OC)(O)	C(CC[5]HN)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	C(CCHH)(OC)(O)	112.9937	2.108	3	112.9937	4.443	3	112.8772	4.095	6	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[5]HN)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	C(CCHH)(OC)(O)	C(CC[5]HN)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	C(CCHH)(OC)(O)	112.7607	2.399	3	112.7607	5.754	3	112.8772	4.095	6	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6]CH)(COO)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(COO)(H)	C(CCHH)(OC)(O)	116.6890	0.000	1	116.6890	0.000	1	116.6890	0.000	1	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6]HN)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(NOO)(H)	C(CCHH)(OC)(O)	C(CC[6]HN)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(NOO)(H)	C(CCHH)(OC)(O)	112.0420	0.000	1	112.0420	0.000	1	112.0420	0.000	1	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(NCoCH)(CCHH)(COO)(H)	C(CCHH)(OCo)(O)	C(CCHN)(COO)(H)2	C(NCoCH)(CCHH)(COO)(H)	C(CCHH)(OCo)(O)	114.8585	1.246	10	114.8585	1.553	10	115.6432	3.051	14	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(NFeCH)(CCHH)(COO)(H)	C(CCHH)(OFe)(O)	C(CCHN)(COO)(H)2	C(NFeCH)(CCHH)(COO)(H)	C(CCHH)(OFe)(O)	118.1100	0.089	2	118.1100	0.008	2	115.6432	3.051	14	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(NNiCH)(CCHH)(COO)(H)	C(CCHH)(ONi)(O)	C(CCHN)(COO)(H)2	C(NNiCH)(CCHH)(COO)(H)	C(CCHH)(ONi)(O)	118.3470	0.000	1	118.3470	0.000	1	115.6432	3.051	14	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(NReHH)(CCHH)(COO)(H)	C(CCHH)(ORe)(O)	C(CCHN)(COO)(H)2	C(NReHH)(CCHH)(COO)(H)	C(CCHH)(ORe)(O)	115.8530	0.000	1	115.8530	0.000	1	115.6432	3.051	14	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CN[6]CH)(COO)(H)2	C(N[6]C[6]2H)(CCHH)(COO)(H)	C(CCHH)(OH)(O)	C(CN[6]CH)(COO)(H)2	C(N[6]C[6]2H)(CCHH)(COO)(H)	C(CCHH)(OH)(O)	115.0050	0.000	1	115.0050	0.000	1	116.9390	7.481	2	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:1:	C-4:C-3:H-1:H-1:	N[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CN[6]CH)(COO)(H)2	C(N[6]C[6]2Ni)(CCHH)(COO)(H)	C(CCHH)(ONi)(O)	C(CN[6]CH)(COO)(H)2	C(N[6]C[6]2Ni)(CCHH)(COO)(H)	C(CCHH)(ONi)(O)	118.8730	0.000	1	118.8730	0.000	1	116.9390	7.481	2	113.8950	4.785	83	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:2:2:	C-4:C-3:Br-1:H-1:	C-4:C-4:N-3:H-1:	C-4:N-2:O-2:	C(CCHN)(CNO)(Br)(H)	C(CBr2C)(CBrCH)(NHS)(H)	C(CBrCH)(NS)(OC)	C(CCHN)(CNO)(Br)(H)	C(CBr2C)(CBrCH)(NHS)(H)	C(CBrCH)(NS)(OC)	114.9650	0.000	1	114.9650	0.000	1	114.9650	0.000	1	114.9650	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:Br-1:H-1:	C[6]-4:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CC[6]HN)(CCH)(Br)(H)	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	C(CBrCH)(CCH)(H)	C(CC[6]HN)(CCH)(Br)(H)	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	C(CBrCH)(CCH)(H)	114.1125	1.545	2	114.1125	2.387	2	114.1125	2.387	2	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:Cl-1:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(Cl)(H)	C(CClCH)(CH3)(NHS)(H)	C(CClCH)(CCH)(H)	C(CCHN)(CCH)(Cl)(H)	C(CClCH)(CH3)(NHS)(H)	C(CClCH)(CCH)(H)	113.5950	0.000	1	113.5950	0.000	1	113.5950	0.000	1	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:F-1:F-1:	C[6]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CC[6]HN)(CNO)(F)2	C(C[6]C[6]2H)(CCFF)(NHS)(H)	C(CCFF)(NHH)(O)	C(CC[6]HN)(CNO)(F)2	C(C[6]C[6]2H)(CCFF)(NHS)(H)	C(CCFF)(NHH)(O)	114.9895	1.372	2	114.9895	1.884	2	114.9895	1.884	2	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCCH)(CCHH)(COO)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(CCHH)(COO)(H)	C(CCHH)(CCH)(H)	112.2640	0.000	1	112.2640	0.000	1	113.5765	2.223	15	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CCHO)(CSeN)(H)	C(CCHH)(CHH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CCHO)(CSeN)(H)	C(CCHH)(CHH)(H)	112.4280	0.000	1	112.4280	0.000	1	113.5765	2.223	15	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	114.5230	0.000	1	114.5230	0.000	1	113.5765	2.223	15	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)(CNO)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)(CNO)(H)	C(CCHH)(CCH)(H)	114.1315	0.824	2	114.1315	0.679	2	113.5765	2.223	15	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)(COO)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)(COO)(H)	C(CCHH)(CCH)(H)	114.5325	2.324	2	114.5325	5.402	2	113.5765	2.223	15	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)2(CCO)(H)	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CCHH)2(CCO)(H)	C(CCHH)(CCC)(H)	114.4460	0.000	2	114.4460	0.000	2	113.5765	2.223	15	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CC[5]CC)(CCHH)(CCO)(H)	C(CCHH)(CHH)(H)	C(CCCH)(CCH)(H)2	C(CC[5]CC)(CCHH)(CCO)(H)	C(CCHH)(CHH)(H)	110.7140	0.000	1	110.7140	0.000	1	113.5765	2.223	15	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CC[6,6]HH)(CCHH)(CCC)(H)	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CC[6,6]HH)(CCHH)(CCC)(H)	C(CCHH)(CCC)(H)	113.5070	0.000	1	113.5070	0.000	1	113.5765	2.223	15	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCHH)(CCC)(H)	111.5160	0.000	1	111.5160	0.000	1	113.5765	2.223	15	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CC[6a]HH)(CCHH)(CCN)(H)	C(CCHH)(CHH)(H)	C(CCCH)(CCH)(H)2	C(CC[6a]HH)(CCHH)(CCN)(H)	C(CCHH)(CHH)(H)	113.1160	0.000	1	113.1160	0.000	1	113.5765	2.223	15	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CC[6a]HN)(CCHH)(COO)(H)	C(CCHH)(CHH)(H)	C(CCCH)(CCH)(H)2	C(CC[6a]HN)(CCHH)(COO)(H)	C(CCHH)(CHH)(H)	114.6795	1.435	2	114.6795	2.058	2	113.5765	2.223	15	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)2	C(CCHH)2(NHS)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	C(CCHH)2(NHS)(H)	C(CCHH)(CCH)(H)	114.3070	0.000	1	114.3070	0.000	1	114.3070	0.000	1	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:O-1:	C(CCHN)(CCO)(H)2	C(CCCH)(CCHH)(NCH)(H)	C(CCHH)(CNO)(O)	C(CCHN)(CCO)(H)2	C(CCCH)(CCHH)(NCH)(H)	C(CCHH)(CNO)(O)	112.3670	0.000	1	112.3670	0.000	1	112.7780	0.338	2	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:O-1:	C(CCHN)(CCO)(H)2	C(CCHH)(CH3)(NCH)(H)	C(CCHH)(COO)(O)	C(CCHN)(CCO)(H)2	C(CCHH)(CH3)(NCH)(H)	C(CCHH)(COO)(O)	113.1890	0.000	1	113.1890	0.000	1	112.7780	0.338	2	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(CCCH)(CCHH)(NCH)(H)	C(CCHH)(NCH)(O)	C(CCHN)(CNO)(H)2	C(CCCH)(CCHH)(NCH)(H)	C(CCHH)(NCH)(O)	112.2000	0.997	2	112.2000	0.994	2	113.0115	2.810	10	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(CCHH)(CH3)(NCH)(H)	C(CCHH)(NCH)(O)	C(CCHN)(CNO)(H)2	C(CCHH)(CH3)(NCH)(H)	C(CCHH)(NCH)(O)	111.7367	0.522	3	111.7367	0.273	3	113.0115	2.810	10	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(CCHH)2(NCC)(H)	C(CCHH)(NCH)(O)	C(CCHN)(CNO)(H)2	C(CCHH)2(NCC)(H)	C(CCHH)(NCH)(O)	112.3600	0.000	1	112.3600	0.000	1	113.0115	2.810	10	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CCHH)(NCH)(O)	C(CCHN)(CNO)(H)2	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CCHH)(NCH)(O)	113.8447	1.024	3	113.8447	1.049	3	113.0115	2.810	10	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CCHH)(NHN)(O)	C(CCHN)(CNO)(H)2	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CCHH)(NHN)(O)	116.6110	0.000	1	116.6110	0.000	1	113.0115	2.810	10	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)2	C(CCHH)(NH3)(COO)(H)	C(CCHH)(CHH)(H)	C(CCHN)(CCH)(H)2	C(CCHH)(NH3)(COO)(H)	C(CCHH)(CHH)(H)	114.4145	0.043	2	114.4145	0.002	2	114.4145	0.002	2	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(CCHH)(NH3)(CNO)(H)	C(CCHH)(NHH)(O)	C(CCHN)(CNO)(H)2	C(CCHH)(NH3)(CNO)(H)	C(CCHH)(NHH)(O)	111.8900	1.450	3	111.8900	2.102	3	112.1280	1.120	14	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(CCHH)(NH3)(COO)(H)	C(CCHH)(NHH)(O)	C(CCHN)(CNO)(H)2	C(CCHH)(NH3)(COO)(H)	C(CCHH)(NHH)(O)	112.1929	1.007	11	112.1929	1.014	11	112.1280	1.120	14	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:Si-4:C-3:O-1:	C-4:C-3:H-1:	C(CSiCO)(CCH)(H)2	C(CCHH)(SiC3)(COO)(O)	C(CCHH)(CCH)(H)	C(CSiCO)(CCH)(H)2	C(CCHH)(SiC3)(COO)(O)	C(CCHH)(CCH)(H)	113.3610	0.000	1	113.3610	0.000	1	113.3610	0.000	1	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CC[3]HN)(CCH)(H)2	C(C[3]C[3]N[3]H)(CCHH)(NHS)(H)	C(CCHH)(CHH)(H)	C(CC[3]HN)(CCH)(H)2	C(C[3]C[3]N[3]H)(CCHH)(NHS)(H)	C(CCHH)(CHH)(H)	112.3440	0.000	1	112.3440	0.000	1	112.3440	0.000	1	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[3x6]-4:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CC[3x6]HN)(CCH)(H)2	C(C[3x6]C[6,6]3)(CCHH)(NCH)(H)	C(CCHH)(CHH)(H)	C(CC[3x6]HN)(CCH)(H)2	C(C[3x6]C[6,6]3)(CCHH)(NCH)(H)	C(CCHH)(CHH)(H)	112.6600	0.544	2	112.6600	0.296	2	112.6600	0.296	2	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	N-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(NCoHH)(CCHH)(COO)(H)	C(CCHH)(NHH)(O)	C(CCHN)(CNO)(H)2	C(NCoHH)(CCHH)(COO)(H)	C(CCHH)(NHH)(O)	113.3630	0.000	1	113.3630	0.000	1	113.3630	0.000	1	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:H-1:	P-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C(CCHP)(CNO)(H)2	C(PC[6a]2O)(CCHH)(CNO)(H)	C(CCHH)(NCC)(O)	C(CCHP)(CNO)(H)2	C(PC[6a]2O)(CCHH)(CNO)(H)	C(CCHH)(NCC)(O)	113.5120	0.000	1	113.5120	0.000	1	113.5120	0.000	1	113.1263	2.007	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:C-3:	C(CCHN)(CCC)(H)2	C(CC[5]HN)(CCHH)(NOO)(H)	C(CCHH)(CHH)(COO)	C(CCHN)(CCC)(H)2	C(CC[5]HN)(CCHH)(NOO)(H)	C(CCHH)(CHH)(COO)	112.6970	0.000	1	112.6970	0.000	1	112.6970	0.000	1	113.4597	0.436	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C(CC[5]CH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(COO)(H)	C(CCHH)(CCH)(CCO)	C(CC[5]CH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(COO)(H)	C(CCHH)(CCH)(CCO)	113.8410	0.000	2	113.8410	0.000	2	113.8410	0.000	2	113.4597	0.436	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:3:4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-3:H-1:	C-4:N-3:C-4:	C(CCHN)(CCN)(H)2	C(NCoHH)(CCHH)(COO)(H)	C(CCHH)(NCoC)(CH3)	C(CCHN)(CCN)(H)2	C(NCoHH)(CCHH)(COO)(H)	C(CCHH)(NCoC)(CH3)	117.4740	0.000	1	117.4740	0.000	1	117.4740	0.000	1	117.4740	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)(CCHS)(COO)(H)	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CCHH)(CCHS)(COO)(H)	C(CCHH)2(O)	113.2100	0.000	1	113.2100	0.000	1	112.7956	7.311	10	113.5393	6.413	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)(CH3)(COO)(H)	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CCHH)(CH3)(COO)(H)	C(CCHH)2(O)	112.5240	1.032	2	112.5240	1.066	2	112.7956	7.311	10	113.5393	6.413	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)2(CCC)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(CCO)(H)2	C(CCHH)2(CCC)(H)	C(CCCH)(CCHH)(O)	113.0640	0.000	1	113.0640	0.000	1	112.7956	7.311	10	113.5393	6.413	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)2(CCC)(H)	C(CC[5]HH)(CCHH)(O)	C(CCCH)(CCO)(H)2	C(CCHH)2(CCC)(H)	C(CC[5]HH)(CCHH)(O)	108.4000	1.399	2	108.4000	1.956	2	112.7956	7.311	10	113.5393	6.413	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CC[3]HH)(CCHH)(CCC)(H)	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CC[3]HH)(CCHH)(CCC)(H)	C(CCHH)2(O)	114.4550	0.000	1	114.4550	0.000	1	112.7956	7.311	10	113.5393	6.413	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CC[5]CH)(CCHH)(CCO)(H)	C(CCHH)(CH3)(O)	C(CCCH)(CCO)(H)2	C(CC[5]CH)(CCHH)(CCO)(H)	C(CCHH)(CH3)(O)	114.8815	2.081	2	114.8815	4.331	2	112.7956	7.311	10	113.5393	6.413	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CC[6]HH)(CCHH)(CCC)(H)	C(CC[6]HH)(CCHH)(O)	C(CCCH)(CCO)(H)2	C(CC[6]HH)(CCHH)(CCC)(H)	C(CC[6]HH)(CCHH)(O)	115.6160	0.000	1	115.6160	0.000	1	112.7956	7.311	10	113.5393	6.413	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C(CCHH)(CH3)(O)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C(CCHH)(CH3)(O)	114.0640	0.677	2	114.0640	0.459	2	115.1223	3.590	3	113.5393	6.413	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C(CC[5]HH)(CCHH)(O)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C(CC[5]HH)(CCHH)(O)	117.2390	0.000	1	117.2390	0.000	1	115.1223	3.590	3	113.5393	6.413	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[3]-4:C-4:O-1:	C(CC[5]CH)(CC[3]O)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C(C[3]C[3]O[3]H)(CCHH)(O)	C(CC[5]CH)(CC[3]O)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C(C[3]C[3]O[3]H)(CCHH)(O)	115.1530	0.000	1	115.1530	0.000	1	115.1530	0.000	1	113.5393	6.413	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:1:	C-4:C-3:H-1:H-1:	N-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CCHN)(CCO)(H)2	C(NCoCH)(CCHH)(COO)(H)	C(CCHH)(CH3)(O)	C(CCHN)(CCO)(H)2	C(NCoCH)(CCHH)(COO)(H)	C(CCHH)(CH3)(O)	114.6140	0.000	1	114.6140	0.000	1	114.6140	0.000	1	113.5393	6.413	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)2	C(CCHH)(CC3)(CCC)(H)	C(CCHH)(CHHO)(CHH)	C(CCCH)(CCC)(H)2	C(CCHH)(CC3)(CCC)(H)	C(CCHH)(CHHO)(CHH)	115.6230	0.000	1	115.6230	0.000	1	115.5100	3.038	4	114.7123	3.523	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CCH)(H)	C(CCHH)(CH3)(CHO)	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CCH)(H)	C(CCHH)(CH3)(CHO)	114.2455	0.255	2	114.2455	0.065	2	115.5100	3.038	4	114.7123	3.523	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CNS)(H)	C(CCHH)(CH3)(CHH)	C(CCCH)(CCC)(H)2	C(CCHH)(CH3)(CNS)(H)	C(CCHH)(CH3)(CHH)	117.9260	0.000	1	117.9260	0.000	1	115.5100	3.038	4	114.7123	3.523	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:P-4:C-3:	C(CCHN)(CCP)(H)2	C(CC[5]HN)(CCHH)(NOO)(H)	C(CCHH)(PO3)(CHH)	C(CCHN)(CCP)(H)2	C(CC[5]HN)(CCHH)(NOO)(H)	C(CCHH)(PO3)(CHH)	112.4580	0.000	1	112.4580	0.000	1	112.4580	0.000	1	114.7123	3.523	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CC[6]CH)(CCC)(H)2	C(C[6]C[6]P[6]H)(CCHH)(CCH)(H)	C(CCHH)(CH3)(CCC)	C(CC[6]CH)(CCC)(H)2	C(C[6]C[6]P[6]H)(CCHH)(CCH)(H)	C(CCHH)(CH3)(CCC)	113.7760	0.000	1	113.7760	0.000	1	113.7760	0.000	1	114.7123	3.523	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-1:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OAl)	C(CCHH)(O)2	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OAl)	C(CCHH)(O)2	115.8260	0.000	2	115.8260	0.000	2	115.1701	2.536	13	115.1701	2.536	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-1:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OFe)	C(CCHH)(O)2	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OFe)	C(CCHH)(O)2	115.7400	0.000	1	115.7400	0.000	1	115.1701	2.536	13	115.1701	2.536	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-1:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OH)	C(CCHH)(O)2	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OH)	C(CCHH)(O)2	115.5661	1.475	8	115.5661	2.175	8	115.1701	2.536	13	115.1701	2.536	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-1:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OMo)	C(CCHH)(O)2	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OMo)	C(CCHH)(O)2	112.6450	0.136	2	112.6450	0.018	2	115.1701	2.536	13	115.1701	2.536	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCCH)(CCHH)(COO)(OH)	C(CCHH)(OC)(O)	C(CCCO)(COO)(H)2	C(CCCH)(CCHH)(COO)(OH)	C(CCHH)(OC)(O)	110.9410	0.000	1	110.9410	0.000	1	113.7359	3.444	75	113.7359	3.444	75	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OAl)	C(CCHH)(OAl)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OAl)	C(CCHH)(OAl)(O)	114.2070	0.000	2	114.2070	0.000	2	113.7359	3.444	75	113.7359	3.444	75	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OFe)	C(CCHH)(OFe)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OFe)	C(CCHH)(OFe)(O)	115.8660	0.000	1	115.8660	0.000	1	113.7359	3.444	75	113.7359	3.444	75	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OH)	C(CCHH)(OC)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OH)	C(CCHH)(OC)(O)	114.3297	1.597	6	114.3297	2.552	6	113.7359	3.444	75	113.7359	3.444	75	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OH)	C(CCHH)(OH)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OH)	C(CCHH)(OH)(O)	113.5037	1.821	50	113.5037	3.314	50	113.7359	3.444	75	113.7359	3.444	75	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OMo)	C(CCHH)(OC)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OMo)	C(CCHH)(OC)(O)	112.8660	1.512	2	112.8660	2.286	2	113.7359	3.444	75	113.7359	3.444	75	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OMo)	C(CCHH)(OH)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OMo)	C(CCHH)(OH)(O)	114.0667	2.425	8	114.0667	5.880	8	113.7359	3.444	75	113.7359	3.444	75	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OMo)	C(CCHH)(OMo)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(COO)(OMo)	C(CCHH)(OMo)(O)	116.2725	0.499	2	116.2725	0.249	2	113.7359	3.444	75	113.7359	3.444	75	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CC[5a]CH)(CCHH)(COO)(OSi)	C(CCHH)(OC)(O)	C(CCCO)(COO)(H)2	C(CC[5a]CH)(CCHH)(COO)(OSi)	C(CCHH)(OC)(O)	115.2750	0.000	1	115.2750	0.000	1	113.7359	3.444	75	113.7359	3.444	75	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CC[6a]HH)(CCHH)(COO)(OH)	C(CCHH)(OC)(O)	C(CCCO)(COO)(H)2	C(CC[6a]HH)(CCHH)(COO)(OH)	C(CCHH)(OC)(O)	114.4550	0.000	1	114.4550	0.000	1	113.7359	3.444	75	113.7359	3.444	75	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CC[6a]HH)(CCHH)(COO)(OH)	C(CCHH)(OH)(O)	C(CCCO)(COO)(H)2	C(CC[6a]HH)(CCHH)(COO)(OH)	C(CCHH)(OH)(O)	113.2680	0.000	1	113.2680	0.000	1	113.7359	3.444	75	113.7359	3.444	75	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:C-4:O-1:	C(CCCO)(CCO)(H)2	C(CCHH)(CF3)(CCH)(OH)	C(CCHH)(CH3)(O)	C(CCCO)(CCO)(H)2	C(CCHH)(CF3)(CCH)(OH)	C(CCHH)(CH3)(O)	113.8510	0.000	1	113.8510	0.000	1	114.8222	0.740	4	114.8222	0.740	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:C-4:O-1:	C(CCCO)(CCO)(H)2	C(CC[6a]CH)(CCHH)(COO)(OH)	C(CCHH)(CH3)(O)	C(CCCO)(CCO)(H)2	C(CC[6a]CH)(CCHH)(COO)(OH)	C(CCHH)(CH3)(O)	115.1460	0.693	3	115.1460	0.481	3	114.8222	0.740	4	114.8222	0.740	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:2:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-3:	C(CCCO)(CCC)(H)2	C(CCHH)(CFFH)(COO)(OH)	C(CCHH)(CH3)(CHH)	C(CCCO)(CCC)(H)2	C(CCHH)(CFFH)(COO)(OH)	C(CCHH)(CH3)(CHH)	113.2610	0.000	1	113.2610	0.000	1	113.2610	0.000	1	113.2610	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:	C(CC3)(CCH)(H)2	C(CCHH)(CH3)(CCC)(COO)	C(CC[6a]H)(CCHH)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CH3)(CCC)(COO)	C(CC[6a]H)(CCHH)(H)	116.1180	0.000	1	116.1180	0.000	1	113.7574	5.905	5	113.9020	5.271	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:	C(CC3)(CCH)(H)2	C(CCHH)2(COO)2	C(CC[6a]C)(CCHH)(H)	C(CC3)(CCH)(H)2	C(CCHH)2(COO)2	C(CC[6a]C)(CCHH)(H)	112.1325	1.531	2	112.1325	2.344	2	113.7574	5.905	5	113.9020	5.271	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:	C(CC3)(CCH)(H)2	C(CC[5]HH)(CCHH)(CCO)(COO)	C(CC[6a]H)(CCHH)(H)	C(CC3)(CCH)(H)2	C(CC[5]HH)(CCHH)(CCO)(COO)	C(CC[6a]H)(CCHH)(H)	111.9630	0.000	1	111.9630	0.000	1	113.7574	5.905	5	113.9020	5.271	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:	C(CC3)(CCH)(H)2	C(CC[5a]HH)(CCHH)(COO)2	C(CC[5a]C[6a])(CCHH)(H)	C(CC3)(CCH)(H)2	C(CC[5a]HH)(CCHH)(COO)2	C(CC[5a]C[6a])(CCHH)(H)	116.4410	0.000	1	116.4410	0.000	1	113.7574	5.905	5	113.9020	5.271	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:N-3:	C-3:C-4:H-1:	C(CCCN)(CCH)(H)2	C(CCHH)(CF3)(COO)(NHH)	C(CC[6a]H)(CCHH)(H)	C(CCCN)(CCH)(H)2	C(CCHH)(CF3)(COO)(NHH)	C(CC[6a]H)(CCHH)(H)	110.4400	0.000	1	110.4400	0.000	1	114.0828	6.106	4	113.9020	5.271	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:N-3:	C-3:C-4:H-1:	C(CCCN)(CCH)(H)2	C(CC[6a]CH)(CCHH)(COO)(NOO)	C(CC[6a]H)(CCHH)(H)	C(CCCN)(CCH)(H)2	C(CC[6a]CH)(CCHH)(COO)(NOO)	C(CC[6a]H)(CCHH)(H)	114.8450	0.000	1	114.8450	0.000	1	114.0828	6.106	4	113.9020	5.271	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:N-3:	C-3:C-4:H-1:	C(CCCN)(CCH)(H)2	C(CC[6a]HH)(CCHH)(COO)(NCH)	C(CC[6a]C)(CCHH)(H)	C(CCCN)(CCH)(H)2	C(CC[6a]HH)(CCHH)(COO)(NCH)	C(CC[6a]C)(CCHH)(H)	115.5230	0.564	2	115.5230	0.318	2	114.0828	6.106	4	113.9020	5.271	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C-3:C-4:C-4:	C(CC3)(CCC)(H)2	C(CCHH)(CH3)(COO)2	C(CC[6a]H)(CCHH)(CC3)	C(CC3)(CCC)(H)2	C(CCHH)(CH3)(COO)2	C(CC[6a]H)(CCHH)(CC3)	118.1425	1.337	2	118.1425	1.788	2	118.1425	1.788	2	118.1425	1.788	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-3:C-3:	C-4:O-1:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(OCuH)(COO)	C(CCHH)(O)2	C(CCCO)(COO)(H)2	C(CCHH)2(OCuH)(COO)	C(CCHH)(O)2	113.2320	0.000	1	113.2320	0.000	1	114.5430	3.437	2	114.5430	3.437	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-3:C-3:	C-4:O-1:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(OMnH)(COO)	C(CCHH)(O)2	C(CCCO)(COO)(H)2	C(CCHH)2(OMnH)(COO)	C(CCHH)(O)2	115.8540	0.000	1	115.8540	0.000	1	114.5430	3.437	2	114.5430	3.437	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C(CC3)(COO)(H)2	C(CCHH)2(CCH)(COO)	C(CCHH)(OC)(O)	C(CC3)(COO)(H)2	C(CCHH)2(CCH)(COO)	C(CCHH)(OC)(O)	113.5690	0.000	1	113.5690	0.000	1	112.7180	1.448	2	114.8831	4.728	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C(CC3)(COO)(H)2	C(CC[6a]HH)(CCHH)(COO)2	C(CCHH)(OC)(O)	C(CC3)(COO)(H)2	C(CC[6a]HH)(CCHH)(COO)2	C(CCHH)(OC)(O)	111.8670	0.000	1	111.8670	0.000	1	112.7180	1.448	2	114.8831	4.728	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-3:C-3:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(OAlU)(COO)	C(CCHH)(OAl)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(OAlU)(COO)	C(CCHH)(OAl)(O)	115.7310	0.000	1	115.7310	0.000	1	115.3642	4.296	9	114.8831	4.728	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-3:C-3:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(OCo2)(COO)	C(CCHH)(OCo)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(OCo2)(COO)	C(CCHH)(OCo)(O)	112.6965	2.525	2	112.6965	6.376	2	115.3642	4.296	9	114.8831	4.728	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-3:C-3:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(OCuH)(COO)	C(CCHH)(OCu)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(OCuH)(COO)	C(CCHH)(OCu)(O)	117.4280	0.000	1	117.4280	0.000	1	115.3642	4.296	9	114.8831	4.728	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-3:C-3:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(OMnH)(COO)	C(CCHH)(OMn)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(OMnH)(COO)	C(CCHH)(OMn)(O)	116.6430	1.176	3	116.6430	1.383	3	115.3642	4.296	9	114.8831	4.728	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-3:C-3:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(ONiH)(COO)	C(CCHH)(ONi)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(ONiH)(COO)	C(CCHH)(ONi)(O)	114.8985	1.124	2	114.8985	1.262	2	115.3642	4.296	9	114.8831	4.728	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:C-4:O-3:C-3:	C-4:O-2:O-2:	C(CCCO)(COO)(H)2	C(CCHH)2(OMnH)(COO)	C(CCHH)(OMn)(OH)	C(CCCO)(COO)(H)2	C(CCHH)2(OMnH)(COO)	C(CCHH)(OMn)(OH)	117.0005	0.291	2	117.0005	0.084	2	117.0005	0.084	2	117.0005	0.084	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CCHH)2(COO)2	C(CCHH)(CCH)(H)	C(CC3)(CCH)(H)2	C(CCHH)2(COO)2	C(CCHH)(CCH)(H)	113.0677	1.553	6	113.0677	2.413	6	113.7279	3.243	8	113.5783	2.181	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CCHH)2(COO)2	C(CCHH)(COsC)(H)	C(CC3)(CCH)(H)2	C(CCHH)2(COO)2	C(CCHH)(COsC)(H)	115.7085	0.421	2	115.7085	0.177	2	113.7279	3.243	8	113.5783	2.181	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C-4:C-3:O-1:	C(CC3)(CCO)(H)2	C(CC[6a]HH)(CCHH)(COO)2	C(CCHH)(CBrC)(O)	C(CC3)(CCO)(H)2	C(CC[6a]HH)(CCHH)(COO)2	C(CCHH)(CBrC)(O)	113.8580	0.000	1	113.8580	0.000	1	113.8580	0.000	1	113.5783	2.181	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:	C(CCCN)(CCH)(H)2	C(CCHH)2(CCH)(NHS)	C(CCHH)(CHH)(H)	C(CCCN)(CCH)(H)2	C(CCHH)2(CCH)(NHS)	C(CCHH)(CHH)(H)	113.5370	0.000	1	113.5370	0.000	1	113.0863	0.152	3	113.5783	2.181	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:	C(CCCN)(CCH)(H)2	C(CC[6a]HH)(CCHH)(COO)(NCC)	C(CCHH)(CHH)(H)	C(CCCN)(CCH)(H)2	C(CC[6a]HH)(CCHH)(COO)(NCC)	C(CCHH)(CHH)(H)	112.8610	0.000	2	112.8610	0.000	2	113.0863	0.152	3	113.5783	2.181	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C-4:C-3:C-3:	C(CC3)(CCC)(H)2	C(CCHH)(CHHN)(CCH)(COO)	C(CCHH)(CHH)(COO)	C(CC3)(CCC)(H)2	C(CCHH)(CHHN)(CCH)(COO)	C(CCHH)(CHH)(COO)	116.4975	0.930	2	116.4975	0.865	2	116.5037	0.432	3	116.5037	0.432	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:3:3:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C-4:C-3:C-3:	C(CC3)(CCC)(H)2	C(CCHH)(CHHO)(CCH)(COO)	C(CCHH)(CHH)(COO)	C(CC3)(CCC)(H)2	C(CCHH)(CHHO)(CCH)(COO)	C(CCHH)(CHH)(COO)	116.5160	0.000	1	116.5160	0.000	1	116.5037	0.432	3	116.5037	0.432	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	O-2:C-4:H-1:	C(CCCH)(CHO)(H)2	C(CCHH)(CH3)2(H)	C(OC[6a])(CCHH)(H)	C(CCCH)(CHO)(H)2	C(CCHH)(CH3)2(H)	C(OC[6a])(CCHH)(H)	114.9330	0.000	1	114.9330	0.000	1	114.9330	0.000	1	112.9596	2.541	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	O-2:C-4:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CH3)2(H)	C(OC[5])(CCHH)(O)	C(CCCH)(COO)(H)2	C(CCHH)(CH3)2(H)	C(OC[5])(CCHH)(O)	114.9980	0.000	1	114.9980	0.000	1	112.5132	3.816	5	112.9596	2.541	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	O-2:C-4:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CH3)2(H)	C(OC[6])(CCHH)(O)	C(CCCH)(COO)(H)2	C(CCHH)(CH3)2(H)	C(OC[6])(CCHH)(O)	112.1120	0.000	1	112.1120	0.000	1	112.5132	3.816	5	112.9596	2.541	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	O-2:C-4:O-1:	C(CCCH)(COO)(H)2	C(CC[5a]C[6a]H)(CCHH)2(H)	C(OC[5a])(CCHH)(O)	C(CCCH)(COO)(H)2	C(CC[5a]C[6a]H)(CCHH)2(H)	C(OC[5a])(CCHH)(O)	113.7090	0.000	1	113.7090	0.000	1	112.5132	3.816	5	112.9596	2.541	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	O-2:C-4:O-1:	C(CCCH)(COO)(H)2	C(CC[6]CH)(CCHH)(CH3)(H)	C(OC[6])(CCHH)(O)	C(CCCH)(COO)(H)2	C(CC[6]CH)(CCHH)(CH3)(H)	C(OC[6])(CCHH)(O)	109.8440	0.000	1	109.8440	0.000	1	112.5132	3.816	5	112.9596	2.541	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	O-2:C-4:O-1:	C(CCCH)(COO)(H)2	C(CC[6a]HH)(CCHH)(CH3)(H)	C(OC[6a])(CCHH)(O)	C(CCCH)(COO)(H)2	C(CC[6a]HH)(CCHH)(CH3)(H)	C(OC[6a])(CCHH)(O)	111.9030	0.000	1	111.9030	0.000	1	112.5132	3.816	5	112.9596	2.541	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	O-2:C-4:O-1:	C(CC[5]CH)(COO)(H)2	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(CF3)(H)	C(OC[6a])(CCHH)(O)	C(CC[5]CH)(COO)(H)2	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(CF3)(H)	C(OC[6a])(CCHH)(O)	113.3300	0.000	1	113.3300	0.000	1	113.3300	0.000	1	112.9596	2.541	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	2:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	O-2:C-4:O-1:	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]S[6]H)(CCHH)(CH3)(H)	C(OC[6a])(CCHH)(O)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]S[6]H)(CCHH)(CH3)(H)	C(OC[6a])(CCHH)(O)	112.9035	0.180	2	112.9035	0.033	2	112.9035	0.033	2	112.9596	2.541	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-3:C-4:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CCHO)(CH3)(H)	C(CC[6]H)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CCHO)(CH3)(H)	C(CC[6]H)(CCHH)(H)	112.8460	0.000	1	112.8460	0.000	1	114.3186	2.304	5	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-3:C-4:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)2(H)	C(CC[6]C)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)2(H)	C(CC[6]C)(CCHH)(H)	114.1350	0.000	1	114.1350	0.000	1	114.3186	2.304	5	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-3:C-4:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)2(H)	C(CC[6a]B)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)2(H)	C(CC[6a]B)(CCHH)(H)	114.6440	0.000	1	114.6440	0.000	1	114.3186	2.304	5	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-3:C-4:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)2(CH3)(H)	C(CC[6]H)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)2(CH3)(H)	C(CC[6]H)(CCHH)(H)	114.9840	2.454	2	114.9840	6.020	2	114.3186	2.304	5	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(H)2	C(CCHH)(CH3)2(H)	C(NC[5]H)(CCHH)(O)	C(CCCH)(CNO)(H)2	C(CCHH)(CH3)2(H)	C(NC[5]H)(CCHH)(O)	112.6240	0.000	1	112.6240	0.000	1	113.1107	5.708	6	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(H)2	C(CCHH)2(CH3)(H)	C(NC[5a]H)(CCHH)(O)	C(CCCH)(CNO)(H)2	C(CCHH)2(CH3)(H)	C(NC[5a]H)(CCHH)(O)	113.8890	2.515	4	113.8890	6.327	4	113.1107	5.708	6	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(H)2	C(CC[6a]CH)(CCHH)(CH3)(H)	C(NC[6a]H)(CCHH)(O)	C(CCCH)(CNO)(H)2	C(CC[6a]CH)(CCHH)(CH3)(H)	C(NC[6a]H)(CCHH)(O)	110.4840	0.000	1	110.4840	0.000	1	113.1107	5.708	6	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5,5]-4:C-4:C-4:H-1:	C-3:C-4:H-1:	C(CC[5,5]CH)(CCH)(H)2	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[6]H)(CCHH)(H)	C(CC[5,5]CH)(CCH)(H)2	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[6]H)(CCHH)(H)	115.1780	0.000	1	115.1780	0.000	1	115.1780	0.000	1	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-3:C-4:H-1:	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C(CC[6]H)(CCHH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C(CC[6]H)(CCHH)(H)	113.9010	0.000	1	113.9010	0.000	1	115.9690	8.553	2	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-3:C-4:H-1:	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(CHHS)(H)	C(CC[5]H)(CCHH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(CHHS)(H)	C(CC[5]H)(CCHH)(H)	118.0370	0.000	1	118.0370	0.000	1	115.9690	8.553	2	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[5]CH)(CC[5a]O)(H)2	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5]CH)(CC[5a]O)(H)2	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C(C[5a]N[5a]2)(CCHH)(O)	113.3120	0.000	1	113.3120	0.000	1	113.4170	0.022	2	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[5]CH)(CC[5a]O)(H)2	C(C[5]C[5]2C)(CCHH)(CH3)(H)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5]CH)(CC[5a]O)(H)2	C(C[5]C[5]2C)(CCHH)(CH3)(H)	C(C[5a]N[5a]2)(CCHH)(O)	113.5220	0.000	1	113.5220	0.000	1	113.4170	0.022	2	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C(C[6a]C[6a]2)(CCHH)(O)	114.1250	1.533	2	114.1250	2.350	2	113.7167	1.675	3	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]2H)(CCHH)(CHHN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]2H)(CCHH)(CHHN)(H)	C(C[6a]C[6a]2)(CCHH)(O)	112.9000	0.000	1	112.9000	0.000	1	113.7167	1.675	3	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:P-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]HP)(CC[6a]O)(H)2	C(C[5]C[5]2Fe)(PC[6a]2Pd)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HP)(CC[6a]O)(H)2	C(C[5]C[5]2Fe)(PC[6a]2Pd)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(O)	113.1110	0.000	1	113.1110	0.000	1	113.1110	0.000	1	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[6]CH)(CC[5a]O)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6]CH)(CC[5a]O)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C(C[5a]N[5a]2)(CCHH)(O)	114.5240	0.000	1	114.5240	0.000	1	114.5240	0.000	1	113.9520	3.301	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:C-3:	C(CCCH)(CCN)(H)2	C(CCHH)(CH3)2(H)	C(NC[6a]H)(CCHH)(CCH)	C(CCCH)(CCN)(H)2	C(CCHH)(CH3)2(H)	C(NC[6a]H)(CCHH)(CCH)	116.9370	0.000	1	116.9370	0.000	1	115.7600	2.771	2	115.7600	2.771	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:C-3:	C(CCCH)(CCN)(H)2	C(CCHH)(CH3)2(H)	C(NC[6a]Ni)(CCHH)(CNO)	C(CCCH)(CCN)(H)2	C(CCHH)(CH3)2(H)	C(NC[6a]Ni)(CCHH)(CNO)	114.5830	0.000	1	114.5830	0.000	1	115.7600	2.771	2	115.7600	2.771	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-3:C-4:C-4:	C(CCCH)(CCC)(H)2	C(CCHH)2(CHHO)(H)	C(CC[6]H)(CCHH)(CH3)	C(CCCH)(CCC)(H)2	C(CCHH)2(CHHO)(H)	C(CC[6]H)(CCHH)(CH3)	113.2480	0.000	1	113.2480	0.000	1	113.2480	0.000	1	113.2480	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:H-1:O-1:	C(CCCH)(CHO)(H)2	C(CCHH)(CCHO)(CH3)(H)	C(CCHH)(H)(O)	C(CCCH)(CHO)(H)2	C(CCHH)(CCHO)(CH3)(H)	C(CCHH)(H)(O)	117.9780	0.000	1	117.9780	0.000	1	117.9780	0.000	1	113.6751	3.565	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(O)2	C(CCCH)(COO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(O)2	112.7370	0.000	1	112.7370	0.000	1	113.4032	3.369	22	113.6751	3.565	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CHHN)(CH3)(H)	C(CCHH)(O)2	C(CCCH)(COO)(H)2	C(CCHH)(CHHN)(CH3)(H)	C(CCHH)(O)2	115.6000	0.000	1	115.6000	0.000	1	113.4032	3.369	22	113.6751	3.565	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CCCH)(COO)(H)2	C(CCHH)2(CHHN)(H)	C(CCHH)(O)2	C(CCCH)(COO)(H)2	C(CCHH)2(CHHN)(H)	C(CCHH)(O)2	113.3267	1.855	20	113.3267	3.440	20	113.4032	3.369	22	113.6751	3.565	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-4:H-1:	C-4:H-1:H-1:	C(CCHN)(CHH)(H)2	C(CC[6a]HH)(CCHH)(NCHH)(H)	C(CCHH)(H)2	C(CCHN)(CHH)(H)2	C(CC[6a]HH)(CCHH)(NCHH)(H)	C(CCHH)(H)2	113.6030	0.000	1	113.6030	0.000	1	113.6030	0.000	1	113.6751	3.565	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:N-4:H-1:	C-4:O-1:O-1:	C(CC[5]HN)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NCHH)(H)	C(CCHH)(O)2	C(CC[5]HN)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NCHH)(H)	C(CCHH)(O)2	114.1915	1.416	2	114.1915	2.006	2	114.1915	2.006	2	113.6751	3.565	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	N[6]-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CN[6]CH)(COO)(H)2	C(N[6]C[6]2H)(CCHH)(CH3)(H)	C(CCHH)(O)2	C(CN[6]CH)(COO)(H)2	C(N[6]C[6]2H)(CCHH)(CH3)(H)	C(CCHH)(O)2	112.9050	0.000	1	112.9050	0.000	1	112.9050	0.000	1	113.6751	3.565	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:1:1:	C-4:C-3:H-1:H-1:	Si-4:Si-4:C-4:H-1:	C-4:H-1:O-1:	C(CSi2H)(CHO)(H)2	C(SiC[6a]CC)(SiC[6a]3)(CCHH)(H)	C(CCHH)(H)(O)	C(CSi2H)(CHO)(H)2	C(SiC[6a]CC)(SiC[6a]3)(CCHH)(H)	C(CCHH)(H)(O)	115.1630	0.000	1	115.1630	0.000	1	115.1630	0.000	1	113.6751	3.565	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCCN)(CCHH)2(H)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	C(CCCN)(CCHH)2(H)	C(CCHH)(OC)(O)	113.6140	0.000	1	113.6140	0.000	1	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CCHN)(CH3)(H)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	C(CCHH)(CCHN)(CH3)(H)	C(CCHH)(OC)(O)	112.9500	1.377	2	112.9500	1.897	2	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CCHN)(CH3)(H)	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	C(CCHH)(CCHN)(CH3)(H)	C(CCHH)(OH)(O)	111.6190	0.000	1	111.6190	0.000	1	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CCHN)(CHHN)(H)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	C(CCHH)(CCHN)(CHHN)(H)	C(CCHH)(OC)(O)	115.6004	1.466	5	115.6004	2.149	5	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CCHN)(CHHN)(H)	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	C(CCHH)(CCHN)(CHHN)(H)	C(CCHH)(OH)(O)	112.4170	0.000	1	112.4170	0.000	1	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CCHO)(CH3)(H)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	C(CCHH)(CCHO)(CH3)(H)	C(CCHH)(OC)(O)	113.3690	0.421	4	113.3690	0.177	4	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(OC)(O)	110.9080	0.000	1	110.9080	0.000	1	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)2(CF3)(H)	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	C(CCHH)2(CF3)(H)	C(CCHH)(OH)(O)	112.7515	0.169	2	112.7515	0.029	2	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(OC)(O)	113.4175	1.650	2	113.4175	2.721	2	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(OH)(O)	111.7140	0.000	1	111.7140	0.000	1	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CCHH)2(CHHN)(H)	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	C(CCHH)2(CHHN)(H)	C(CCHH)(OH)(O)	115.3700	1.260	4	115.3700	1.588	4	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CC[5a]CH)(CCHH)(CHHO)(H)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	C(CC[5a]CH)(CCHH)(CHHO)(H)	C(CCHH)(OC)(O)	114.4340	0.000	1	114.4340	0.000	1	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CC[6a]CC)(CCHH)2(H)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	C(CC[6a]CC)(CCHH)2(H)	C(CCHH)(OC)(O)	112.5590	0.000	1	112.5590	0.000	1	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CC[6a]HH)(CCHH)(CHHN)(H)	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	C(CC[6a]HH)(CCHH)(CHHN)(H)	C(CCHH)(OH)(O)	113.6760	0.000	1	113.6760	0.000	1	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(H)2	C(CN[5]HH)(CCHH)2(H)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	C(CN[5]HH)(CCHH)2(H)	C(CCHH)(OC)(O)	113.1400	0.630	4	113.1400	0.398	4	113.6999	2.443	31	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-4:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(H)2	C(CCHH)(CCHN)(NCCH)(H)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	C(CCHH)(CCHN)(NCCH)(H)	C(CCHH)(OC)(O)	111.6580	0.000	1	111.6580	0.000	1	111.6580	0.000	1	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:Si-4:H-1:	C-4:O-2:O-1:	C(CSiCH)(COO)(H)2	C(CN[5]CH)(CCHH)(SiC3)(H)	C(CCHH)(OC)(O)	C(CSiCH)(COO)(H)2	C(CN[5]CH)(CCHH)(SiC3)(H)	C(CCHH)(OC)(O)	115.3650	0.000	1	115.3650	0.000	1	115.3650	0.000	1	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[3]CH)(COO)(H)2	C(C[3]C[3]2C)(CCHH)2(H)	C(CCHH)(OH)(O)	C(CC[3]CH)(COO)(H)2	C(C[3]C[3]2C)(CCHH)2(H)	C(CCHH)(OH)(O)	115.3035	0.299	2	115.3035	0.089	2	115.3035	0.089	2	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[3x6]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[3x6]CH)(COO)(H)2	C(C[3x6]C[6,6]3)(CCHH)2(H)	C(CCHH)(OH)(O)	C(CC[3x6]CH)(COO)(H)2	C(C[3x6]C[6,6]3)(CCHH)2(H)	C(CCHH)(OH)(O)	116.3300	0.000	1	116.3300	0.000	1	116.3300	0.000	1	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]CH)(COO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C(CCHH)(OH)(O)	C(CC[5]CH)(COO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C(CCHH)(OH)(O)	114.0233	1.922	3	114.0233	3.696	3	113.1247	2.585	6	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]CH)(COO)(H)2	C(C[5]C[5]2Fe)(CCHH)(CHHN)(H)	C(CCHH)(OH)(O)	C(CC[5]CH)(COO)(H)2	C(C[5]C[5]2Fe)(CCHH)(CHHN)(H)	C(CCHH)(OH)(O)	112.9030	0.000	1	112.9030	0.000	1	113.1247	2.585	6	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]CH)(COO)(H)2	C(C[5]C[5]2Ru)(CCHH)(CH3)(H)	C(CCHH)(OC)(O)	C(CC[5]CH)(COO)(H)2	C(C[5]C[5]2Ru)(CCHH)(CH3)(H)	C(CCHH)(OC)(O)	111.8580	0.000	1	111.8580	0.000	1	113.1247	2.585	6	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]CH)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(CHHS)(H)	C(CCHH)(OC)(O)	C(CC[5]CH)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(CHHS)(H)	C(CCHH)(OC)(O)	111.9170	0.000	1	111.9170	0.000	1	113.1247	2.585	6	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C(CCHH)(OC)(O)	111.5050	0.000	1	111.5050	0.000	1	112.2502	4.268	5	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)2(H)	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)2(H)	C(CCHH)(OC)(O)	110.6870	0.000	1	110.6870	0.000	1	112.2502	4.268	5	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2H)(CC[6]HH)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2H)(CC[6]HH)(CCHH)(H)	C(CCHH)(OC)(O)	110.3330	0.000	1	110.3330	0.000	1	112.2502	4.268	5	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2H)(CC[6a]CH)(CCHH)(H)	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2H)(CC[6a]CH)(CCHH)(H)	C(CCHH)(OC)(O)	113.5060	0.000	1	113.5060	0.000	1	112.2502	4.268	5	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C(CCHH)(OC)(O)	115.2200	0.000	1	115.2200	0.000	1	112.2502	4.268	5	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	P-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCHP)(COO)(H)2	C(PC[6a]2Pd)(CCHH)(CHHP)(H)	C(CCHH)(OC)(O)	C(CCHP)(COO)(H)2	C(PC[6a]2Pd)(CCHH)(CHHP)(H)	C(CCHH)(OC)(O)	113.4080	1.335	2	113.4080	1.782	2	112.4862	1.892	4	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:2:1:	C-4:C-3:H-1:H-1:	P-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCHP)(COO)(H)2	C(PC[6a]2Pd)(CCHH)2(H)	C(CCHH)(OC)(O)	C(CCHP)(COO)(H)2	C(PC[6a]2Pd)(CCHH)2(H)	C(CCHH)(OC)(O)	111.5645	0.704	2	111.5645	0.495	2	112.4862	1.892	4	113.5020	2.889	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:Cl-1:	C(CCCH)(CClC)(H)2	C(CCHH)(CFHH)(CH3)(H)	C(CCHH)(CHI)(Cl)	C(CCCH)(CClC)(H)2	C(CCHH)(CFHH)(CH3)(H)	C(CCHH)(CHI)(Cl)	115.0910	0.000	1	115.0910	0.000	1	115.0910	0.000	1	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCCH)(CCHH)2(H)	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(CCHH)2(H)	C(CCHH)(CCC)(H)	114.3010	0.000	1	114.3010	0.000	1	113.4066	4.293	10	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CCHO)(CH3)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CCHO)(CH3)(H)	C(CCHH)(CCH)(H)	109.2080	0.000	1	109.2080	0.000	1	113.4066	4.293	10	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)(CCHS)(CH3)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CCHS)(CH3)(H)	C(CCHH)(CCH)(H)	114.1740	0.000	1	114.1740	0.000	1	113.4066	4.293	10	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)2(CC3)(H)	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CCHH)2(CC3)(H)	C(CCHH)(CCC)(H)	113.1890	0.000	2	113.1890	0.000	2	113.4066	4.293	10	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(CCC)(H)	113.4900	0.000	1	113.4900	0.000	1	113.4066	4.293	10	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(CHH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(CHH)(H)	116.2050	0.409	2	116.2050	0.167	2	113.4066	4.293	10	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CC[6a]HN)(CCHH)(CHHO)(H)	C(CCHH)(CHH)(H)	C(CCCH)(CCH)(H)2	C(CC[6a]HN)(CCHH)(CHHO)(H)	C(CCHH)(CHH)(H)	111.9590	0.000	1	111.9590	0.000	1	113.4066	4.293	10	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)2	C(CC[6a]HO)(CCCH)(CCHH)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CC[6a]HO)(CCCH)(CCHH)(H)	C(CCHH)(CCH)(H)	112.1460	0.000	1	112.1460	0.000	1	113.4066	4.293	10	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(CCH)(O)	C(CCCH)(CCO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(CCH)(O)	114.3800	0.000	1	114.3800	0.000	1	113.7600	0.769	2	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CCCH)(CCO)(H)2	C(CC[6]HH)(CCHH)(CH3)(H)	C(CCHH)(CCH)(O)	C(CCCH)(CCO)(H)2	C(CC[6]HH)(CCHH)(CH3)(H)	C(CCHH)(CCH)(O)	113.1400	0.000	1	113.1400	0.000	1	113.7600	0.769	2	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:H-1:	C(CCCH)(CHN)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(NCO)(H)	C(CCCH)(CHN)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(NCO)(H)	113.1470	0.000	1	113.1470	0.000	1	113.1470	0.000	1	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(H)2	C(CCHH)(CCHN)(CHHN)(H)	C(CCHH)(NCH)(O)	C(CCCH)(CNO)(H)2	C(CCHH)(CCHN)(CHHN)(H)	C(CCHH)(NCH)(O)	112.7803	1.265	11	112.7803	1.601	11	112.6223	1.592	19	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(H)2	C(CCHH)(CCl3)(CH3)(H)	C(CCHH)(NCH)(O)	C(CCCH)(CNO)(H)2	C(CCHH)(CCl3)(CH3)(H)	C(CCHH)(NCH)(O)	112.8670	0.000	1	112.8670	0.000	1	112.6223	1.592	19	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(NCH)(O)	C(CCCH)(CNO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(NCH)(O)	112.3937	1.351	4	112.3937	1.824	4	112.6223	1.592	19	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(NHN)(O)	C(CCCH)(CNO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(NHN)(O)	114.0980	0.000	1	114.0980	0.000	1	112.6223	1.592	19	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(NCC)(O)	C(CCCH)(CNO)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(NCC)(O)	111.3500	1.106	2	111.3500	1.223	2	112.6223	1.592	19	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-4:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)2	C(CCHH)2(NH3)(H)	C(CCHH)(CHH)(H)	C(CCHN)(CCH)(H)2	C(CCHH)2(NH3)(H)	C(CCHH)(CHH)(H)	112.3260	0.000	1	112.3260	0.000	1	112.3260	0.000	1	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-4:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(CCHH)2(NCCH)(H)	C(CCHH)(NCH)(O)	C(CCHN)(CNO)(H)2	C(CCHH)2(NCCH)(H)	C(CCHH)(NCH)(O)	118.2880	0.000	1	118.2880	0.000	1	113.8205	39.917	2	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-4:H-1:	C-4:N-3:O-1:	C(CCHN)(CNO)(H)2	C(CC[6a]HH)(CCHH)(NH3)(H)	C(CCHH)(NCH)(O)	C(CCHN)(CNO)(H)2	C(CC[6a]HH)(CCHH)(NH3)(H)	C(CCHH)(NCH)(O)	109.3530	0.000	1	109.3530	0.000	1	113.8205	39.917	2	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:S-4:C-4:H-1:	C-4:C-3:H-1:	C(CCHS)(CCH)(H)2	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C(CCHH)(CHH)(H)	C(CCHS)(CCH)(H)2	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C(CCHH)(CHH)(H)	114.9810	0.533	2	114.9810	0.284	2	114.9810	0.284	2	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[5,5,6]CH)(CCO)(H)2	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C(CCHH)(CCC)(O)	C(CC[5,5,6]CH)(CCO)(H)2	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C(CCHH)(CCC)(O)	118.2430	1.960	3	118.2430	3.843	3	119.7670	6.937	5	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[5,5,6]CH)(CCO)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C(CCHH)(CCC)(O)	C(CC[5,5,6]CH)(CCO)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C(CCHH)(CCC)(O)	122.0530	1.625	2	122.0530	2.640	2	119.7670	6.937	5	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5,5]-4:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[5,5]CH)(CCO)(H)2	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(H)	C(CCHH)(CCC)(O)	C(CC[5,5]CH)(CCO)(H)2	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(H)	C(CCHH)(CCC)(O)	108.7355	1.555	2	108.7355	2.418	2	108.7355	2.418	2	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C(CCHH)(COO)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C(CCHH)(COO)(H)	114.8960	0.000	1	114.8960	0.000	1	114.2220	4.358	8	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CHHO)(H)	C(CCHH)(CHH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CHHO)(H)	C(CCHH)(CHH)(H)	114.5420	0.000	1	114.5420	0.000	1	114.2220	4.358	8	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	C(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	C(CCHH)(CCH)(H)	116.5525	3.109	2	116.5525	9.667	2	114.2220	4.358	8	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CHHO)(H)	C(CCHH)(CHH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CHHO)(H)	C(CCHH)(CHH)(H)	111.8730	0.000	1	111.8730	0.000	1	114.2220	4.358	8	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCHH)2(H)	C(CCHH)(CHH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCHH)2(H)	C(CCHH)(CHH)(H)	113.1610	0.501	2	113.1610	0.251	2	114.2220	4.358	8	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]O[5]C)(CCHH)2(H)	C(CCHH)(CHH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]O[5]C)(CCHH)2(H)	C(CCHH)(CHH)(H)	113.0380	0.000	1	113.0380	0.000	1	114.2220	4.358	8	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(H)	C(CCHH)(CCC)(O)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(H)	C(CCHH)(CCC)(O)	112.7543	0.360	3	112.7543	0.129	3	112.4917	0.362	4	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5]2Fe)(CCHH)2(H)	C(CCHH)(CCC)(O)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5]2Fe)(CCHH)2(H)	C(CCHH)(CCC)(O)	111.7040	0.000	1	111.7040	0.000	1	112.4917	0.362	4	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CC[5]CH)(CNO)(H)2	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C(CCHH)(NCH)(O)	C(CC[5]CH)(CNO)(H)2	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C(CCHH)(NCH)(O)	112.2097	0.798	6	112.2097	0.637	6	112.2097	0.637	6	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:N-4:H-1:	C-4:N-3:O-1:	C(CC[5]HN)(CNO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NCHH)(H)	C(CCHH)(NCH)(O)	C(CC[5]HN)(CNO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NCHH)(H)	C(CCHH)(NCH)(O)	111.3570	0.000	1	111.3570	0.000	1	111.3570	0.000	1	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[6]CH)(CCO)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C(CCHH)(CCH)(O)	C(CC[6]CH)(CCO)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C(CCHH)(CCH)(O)	116.2140	0.000	1	116.2140	0.000	1	116.2140	0.000	1	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CC[6]CH)(CNO)(H)2	C(C[6]C[6]S[6]H)(CCHH)(CH3)(H)	C(CCHH)(NHH)(O)	C(CC[6]CH)(CNO)(H)2	C(C[6]C[6]S[6]H)(CCHH)(CH3)(H)	C(CCHH)(NHH)(O)	111.7090	0.000	1	111.7090	0.000	1	111.7090	0.000	1	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	P-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCHP)(CNO)(H)2	C(PC[6a]2O)(CCHH)(CH3)(H)	C(CCHH)(NCC)(O)	C(CCHP)(CNO)(H)2	C(PC[6a]2O)(CCHH)(CH3)(H)	C(CCHH)(NCC)(O)	111.9770	0.000	1	111.9770	0.000	1	111.9770	0.000	1	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:1:	C-4:C-3:H-1:H-1:	S-4:S-4:C-4:H-1:	C-4:C-3:H-1:	C(CHSS)(CCH)(H)2	C(SC[6a]OO)2(CCHH)(H)	C(CCHH)(CCH)(H)	C(CHSS)(CCH)(H)2	C(SC[6a]OO)2(CCHH)(H)	C(CCHH)(CCH)(H)	117.0190	0.000	1	117.0190	0.000	1	117.0190	0.000	1	113.5465	7.260	68	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:C-2:	C(CCCH)(CCC)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(CHH)(CN)	C(CCCH)(CCC)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(CHH)(CN)	112.6757	0.616	4	112.6757	0.380	4	112.6757	0.380	4	113.5340	2.330	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:2:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:O-2:	C(CCCH)(CCO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(CCC)(OPd)	C(CCCH)(CCO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(CCC)(OPd)	115.2505	1.292	2	115.2505	1.669	2	115.2505	1.669	2	113.5340	2.330	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:3:3:	C-4:C-3:H-1:H-1:	S-4:S-4:C-4:H-1:	C-4:C-3:N-3:	C(CHSS)(CCN)(H)2	C(SC[6a]OO)2(CCHH)(H)	C(CCHH)(CCH)(NOO)	C(CHSS)(CCN)(H)2	C(SC[6a]OO)2(CCHH)(H)	C(CCHH)(CCH)(NOO)	115.1640	0.851	2	115.1640	0.725	2	115.1640	0.725	2	115.1640	0.725	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:Br-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(Br)(H)	C(CBrCH)(CCHH)(CH3)(H)	C(CC[5]HH)(CBrCH)(O)	C(CCCH)(CCO)(Br)(H)	C(CBrCH)(CCHH)(CH3)(H)	C(CC[5]HH)(CBrCH)(O)	115.9730	0.000	1	115.9730	0.000	1	117.4595	4.419	2	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:Br-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(Br)(H)	C(CBrCH)2(CH3)(H)	C(CC[5]HH)(CBrCH)(O)	C(CCCH)(CCO)(Br)(H)	C(CBrCH)2(CH3)(H)	C(CC[5]HH)(CBrCH)(O)	118.9460	0.000	1	118.9460	0.000	1	117.4595	4.419	2	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CBrCH)(CCHH)(CH3)(H)	C(CC[5]HH)(CCHH)(O)	C(CCCH)(CCO)(H)2	C(CBrCH)(CCHH)(CH3)(H)	C(CC[5]HH)(CCHH)(O)	118.1130	0.000	1	118.1130	0.000	1	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCCH)(CCHH)(CC3)(H)	C(CCHH)(CC3)(O)	C(CCCH)(CCO)(H)2	C(CCCH)(CCHH)(CC3)(H)	C(CCHH)(CC3)(O)	115.9060	0.139	2	115.9060	0.019	2	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCCH)(CCHH)(CH3)(H)	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CCCH)(CCHH)(CH3)(H)	C(CCHH)2(O)	112.6260	0.000	1	112.6260	0.000	1	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCCH)(CCHH)2(H)	C(CCCH)(CCHH)(O)	C(CCCH)(CCO)(H)2	C(CCCH)(CCHH)2(H)	C(CCCH)(CCHH)(O)	115.0620	0.000	1	115.0620	0.000	1	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)(CCHO)(CH3)(H)	C(CCHH)(CH3)(O)	C(CCCH)(CCO)(H)2	C(CCHH)(CCHO)(CH3)(H)	C(CCHH)(CH3)(O)	117.2340	0.000	1	117.2340	0.000	1	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(CH3)(O)	C(CCCH)(CCO)(H)2	C(CCHH)(CH3)2(H)	C(CCHH)(CH3)(O)	118.1230	0.000	1	118.1230	0.000	1	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)2(O)	113.0737	3.591	3	113.0737	12.893	3	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)2(CH3)(H)	C(CC[5]BrH)(CCHH)(O)	C(CCCH)(CCO)(H)2	C(CCHH)2(CH3)(H)	C(CC[5]BrH)(CCHH)(O)	114.0305	1.033	2	114.0305	1.067	2	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)2(CH3)(H)	C(CC[5]CH)(CCHH)(O)	C(CCCH)(CCO)(H)2	C(CCHH)2(CH3)(H)	C(CC[5]CH)(CCHH)(O)	117.4360	0.000	1	117.4360	0.000	1	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)2(CH3)(H)	C(CC[5]HH)(CCHH)(O)	C(CCCH)(CCO)(H)2	C(CCHH)2(CH3)(H)	C(CC[5]HH)(CCHH)(O)	114.8390	0.000	1	114.8390	0.000	1	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)2(CH3)(H)	C(CC[6a]CC)(CCHH)(O)	C(CCCH)(CCO)(H)2	C(CCHH)2(CH3)(H)	C(CC[6a]CC)(CCHH)(O)	116.6390	0.000	1	116.6390	0.000	1	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CCHH)2(CHHO)(H)	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CCHH)2(CHHO)(H)	C(CCHH)2(O)	113.2390	0.000	1	113.2390	0.000	1	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CC[6]HH)(CCHH)(CH3)(H)	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CC[6]HH)(CCHH)(CH3)(H)	C(CCHH)2(O)	119.0060	0.000	1	119.0060	0.000	1	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(H)2	C(CSiCH)(CCHH)2(H)	C(CCHH)(CCHO)(O)	C(CCCH)(CCO)(H)2	C(CSiCH)(CCHH)2(H)	C(CCHH)(CCHO)(O)	115.3010	0.000	1	115.3010	0.000	1	115.3729	5.705	18	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5,5,6]CH)(CCO)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C(CCCH)(CCHH)(O)	C(CC[5,5,6]CH)(CCO)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C(CCCH)(CCHH)(O)	118.6620	0.000	1	118.6620	0.000	1	118.6620	0.000	1	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C(CCHH)(CCHO)(O)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C(CCHH)(CCHO)(O)	115.1905	0.004	2	115.1905	0.000	2	116.0455	2.006	4	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C(CCHH)2(O)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C(CCHH)2(O)	118.1440	0.000	1	118.1440	0.000	1	116.0455	2.006	4	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5]O[5]H)(CC[6a]CH)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5]O[5]H)(CC[6a]CH)(CCHH)(H)	C(CCHH)(CH3)(O)	115.6570	0.000	1	115.6570	0.000	1	116.0455	2.006	4	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(CC[5]CH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(CH3)(H)	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]CH)(CC[5]O)(H)2	C(C[5]C[5]2Fe)(CCHH)(CH3)(H)	C(C[5]C[5]2Fe)(CCHH)(O)	109.7620	0.000	1	109.7620	0.000	1	113.9425	34.953	2	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(CC[5]CH)(CC[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]CH)(CC[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(O)	118.1230	0.000	1	118.1230	0.000	1	113.9425	34.953	2	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5]2H)(CCO)(H)2	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[5]2H)(CCO)(H)2	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CCHH)(H)	C(CCHH)(CH3)(O)	115.2420	0.000	1	115.2420	0.000	1	115.2420	0.000	1	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6]-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5]C[6]H)(CCO)(H)2	C(C[5]C[5]O[5]C)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[5]C[6]H)(CCO)(H)2	C(C[5]C[5]O[5]C)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(CH3)(O)	114.4380	0.000	1	114.4380	0.000	1	114.4557	0.707	3	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6]-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5]C[6]H)(CCO)(H)2	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(CC3)(O)	C(CC[5]C[6]H)(CCO)(H)2	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(CC3)(O)	115.3050	0.000	1	115.3050	0.000	1	114.4557	0.707	3	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:C[6]-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5]C[6]H)(CCO)(H)2	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[5]C[6]H)(CCO)(H)2	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(CH3)(O)	113.6240	0.000	1	113.6240	0.000	1	114.4557	0.707	3	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[5]-4:Si-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(CC[5]SiH)(CC[5]O)(H)2	C(C[5]C[5]2H)(SiC[6a]CC)(CCHH)(H)	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C(CC[5]SiH)(CC[5]O)(H)2	C(C[5]C[5]2H)(SiC[6a]CC)(CCHH)(H)	C(C[5]C[5,5]C[5]C)(CCHH)(O)	111.8870	0.000	1	111.8870	0.000	1	111.8870	0.000	1	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6]CH)(CCO)(H)2	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C(CCHH)2(O)	C(CC[6]CH)(CCO)(H)2	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C(CCHH)2(O)	115.0120	0.127	2	115.0120	0.016	2	114.2724	7.813	5	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6]CH)(CCO)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C(CCHH)2(O)	C(CC[6]CH)(CCO)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C(CCHH)2(O)	112.3480	0.000	1	112.3480	0.000	1	114.2724	7.813	5	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6]CH)(CCO)(H)2	C(C[6]C[6]2H)(CCHH)2(H)	C(CCHH)2(O)	C(CC[6]CH)(CCO)(H)2	C(C[6]C[6]2H)(CCHH)2(H)	C(CCHH)2(O)	114.4950	5.132	2	114.4950	26.339	2	114.2724	7.813	5	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6]2H)(CCO)(H)2	C(C[6]C[6]N[6]C)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(CH3)(O)	C(CC[6]2H)(CCO)(H)2	C(C[6]C[6]N[6]C)(C[6]C[6]2H)(CCHH)(H)	C(CCHH)(CH3)(O)	116.9290	0.034	2	116.9290	0.001	2	116.9290	0.001	2	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	P-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCHP)(CCO)(H)2	C(PC[6a]2Pd)(CCHH)(CHHP)(H)	C(CCHH)(CH3)(O)	C(CCHP)(CCO)(H)2	C(PC[6a]2Pd)(CCHH)(CHHP)(H)	C(CCHH)(CH3)(O)	114.8970	0.000	1	114.8970	0.000	1	114.0873	1.064	3	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	P-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCHP)(CCO)(H)2	C(PC[6a]2Pd)(CCHH)2(H)	C(CCHH)(CH3)(O)	C(CCHP)(CCO)(H)2	C(PC[6a]2Pd)(CCHH)2(H)	C(CCHH)(CH3)(O)	113.6825	1.070	2	113.6825	1.145	2	114.0873	1.064	3	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	P-4:P-4:C-4:H-1:	C-4:C-4:O-1:	C(CHPP)(CCO)(H)2	C(PC[6a]2O)2(CCHH)(H)	C(CCHH)(CH3)(O)	C(CHPP)(CCO)(H)2	C(PC[6a]2O)2(CCHH)(H)	C(CCHH)(CH3)(O)	113.3260	0.000	1	113.3260	0.000	1	113.3260	0.000	1	115.2015	5.621	43	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)2	C(CCCH)(CCHH)(CCHO)(H)	C(CCHH)(CH3)(CHI)	C(CCCH)(CCC)(H)2	C(CCCH)(CCHH)(CCHO)(H)	C(CCHH)(CH3)(CHI)	115.5850	0.000	2	115.5850	0.000	2	115.9879	8.214	8	115.6102	8.471	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)2	C(CCHH)(CCHO)(CH3)(H)	C(CCHH)(CH3)(CCH)	C(CCCH)(CCC)(H)2	C(CCHH)(CCHO)(CH3)(H)	C(CCHH)(CH3)(CCH)	114.9035	2.603	2	114.9035	6.775	2	115.9879	8.214	8	115.6102	8.471	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(CH3)(CCH)	C(CCCH)(CCC)(H)2	C(CCHH)2(CH3)(H)	C(CCHH)(CH3)(CCH)	116.7315	3.909	4	116.7315	15.279	4	115.9879	8.214	8	115.6102	8.471	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:1:	4:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CC[5]CH)(CCC)(H)2	C(C[5]C[5]2Fe)(CCHH)2(H)	C(CCHH)2(CCC)	C(CC[5]CH)(CCC)(H)2	C(C[5]C[5]2Fe)(CCHH)2(H)	C(CCHH)2(CCC)	112.5890	0.000	1	112.5890	0.000	1	112.5890	0.000	1	115.6102	8.471	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	2:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	N-2:C-4:C-4:	C(CCCO)(CCN)(H)2	C(CCHH)(CF3)2(OH)	C(NC[6a])(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCHH)(CF3)2(OH)	C(NC[6a])(CCHH)(CH3)	116.4948	0.790	4	116.4948	0.624	4	116.4948	0.624	4	116.4948	0.624	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-2:	C-3:C-4:H-1:	C(CC3)(CCH)(H)2	C(CC[5]HH)(CCHH)(CH3)(CN)	C(CC[5]C)(CCHH)(H)	C(CC3)(CCH)(H)2	C(CC[5]HH)(CCHH)(CH3)(CN)	C(CC[5]C)(CCHH)(H)	117.1070	0.000	1	117.1070	0.000	1	117.1070	0.000	1	117.4363	0.121	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-2:	C-3:C-4:O-1:	C(CC3)(CCO)(H)2	C(CCHH)(CH3)2(CN)	C(CC[6a]O)(CCHH)(O)	C(CC3)(CCO)(H)2	C(CCHH)(CH3)2(CN)	C(CC[6a]O)(CCHH)(O)	117.7990	0.000	1	117.7990	0.000	1	117.7990	0.000	1	117.4363	0.121	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	N-3:C-4:O-1:	C(CCCO)(CNO)(H)2	C(CCHH)(CH3)2(OH)	C(NC[6a]H)(CCHH)(O)	C(CCCO)(CNO)(H)2	C(CCHH)(CH3)2(OH)	C(NC[6a]H)(CCHH)(O)	117.4030	0.000	1	117.4030	0.000	1	117.4030	0.000	1	117.4363	0.121	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	N-3:C-4:C-4:	C(CCCO)(CCN)(H)2	C(CCHH)(CF3)2(OAl)	C(NC[6]Al)(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCHH)(CF3)2(OAl)	C(NC[6]Al)(CCHH)(CH3)	112.4550	0.794	3	112.4550	0.630	3	113.8316	4.106	5	113.8316	4.106	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	N-3:C-4:C-4:	C(CCCO)(CCN)(H)2	C(CCHH)(CF3)2(OZn)	C(NC[6a]Zn)(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCHH)(CF3)2(OZn)	C(NC[6a]Zn)(CCHH)(CH3)	115.8965	0.977	2	115.8965	0.954	2	113.8316	4.106	5	113.8316	4.106	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)(CF3)2(OH)	C(CCHH)(OH)(O)	C(CCCO)(COO)(H)2	C(CCHH)(CF3)2(OH)	C(CCHH)(OH)(O)	113.9745	0.030	2	113.9745	0.001	2	113.9745	0.001	2	113.9745	0.001	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CCCO)(CCH)(H)2	C(CCCH)2(CCHH)(OH)	C(CCHH)(CHH)(H)	C(CCCO)(CCH)(H)2	C(CCCH)2(CCHH)(OH)	C(CCHH)(CHH)(H)	117.6170	0.081	2	117.6170	0.006	2	116.6227	3.675	6	117.0680	4.451	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CCCO)(CCH)(H)2	C(CCHH)(CCHO)(CH3)(OC)	C(CCHH)(CCH)(H)	C(CCCO)(CCH)(H)2	C(CCHH)(CCHO)(CH3)(OC)	C(CCHH)(CCH)(H)	119.4300	0.000	1	119.4300	0.000	1	116.6227	3.675	6	117.0680	4.451	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CCCO)(CCH)(H)2	C(CCHH)(CF3)2(OH)	C(CCHH)(CHH)(H)	C(CCCO)(CCH)(H)2	C(CCHH)(CF3)2(OH)	C(CCHH)(CHH)(H)	115.0340	0.000	1	115.0340	0.000	1	116.6227	3.675	6	117.0680	4.451	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CCCO)(CCH)(H)2	C(CC[6]CH)(CCHH)2(OH)	C(CCHH)(CHH)(H)	C(CCCO)(CCH)(H)2	C(CC[6]CH)(CCHH)2(OH)	C(CCHH)(CHH)(H)	115.0190	0.919	2	115.0190	0.845	2	116.6227	3.675	6	117.0680	4.451	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:S-2:	C-4:N-3:O-1:	C(CCCS)(CNO)(H)2	C(CCHH)(CH3)2(SCo)	C(CCHH)(NCoC)(O)	C(CCCS)(CNO)(H)2	C(CCHH)(CH3)2(SCo)	C(CCHH)(NCoC)(O)	119.7400	0.000	1	119.7400	0.000	1	119.7400	0.000	1	117.0680	4.451	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	4:3:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:C-3:N-3:	C(CCCO)(CCN)(H)2	C(CCHH)(CH3)2(OH)	C(CCHH)(CCH)(NCH)	C(CCCO)(CCN)(H)2	C(CCHH)(CH3)2(OH)	C(CCHH)(CCH)(NCH)	115.4060	0.000	1	115.4060	0.000	1	115.4060	0.000	1	115.4060	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	4:3:4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:N-3:C-4:	C(CCCO)(CCN)(H)2	C(CCHH)(CF3)2(OAl)	C(CCHH)(NAlC)(CH3)	C(CCCO)(CCN)(H)2	C(CCHH)(CF3)2(OAl)	C(CCHH)(NAlC)(CH3)	116.7553	1.128	7	116.7553	1.271	7	116.3804	2.214	8	116.3804	2.214	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	4:3:4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:N-3:C-4:	C(CCCO)(CCN)(H)2	C(CCHH)(CF3)2(OPd)	C(CCHH)(NPdC)(CH3)	C(CCCO)(CCN)(H)2	C(CCHH)(CF3)2(OPd)	C(CCHH)(NPdC)(CH3)	113.7560	0.000	1	113.7560	0.000	1	116.3804	2.214	8	116.3804	2.214	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:C-4:O-1:	C(CCCO)(CCO)(H)2	C(CCHH)(CF3)2(OH)	C(CCHH)2(O)	C(CCCO)(CCO)(H)2	C(CCHH)(CF3)2(OH)	C(CCHH)2(O)	115.7630	1.588	2	115.7630	2.522	2	114.4965	7.103	6	114.4965	7.103	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:C-4:O-1:	C(CCCO)(CCO)(H)2	C(CCHH)(CH3)2(OH)	C(CCHH)(CH3)(O)	C(CCCO)(CCO)(H)2	C(CCHH)(CH3)2(OH)	C(CCHH)(CH3)(O)	112.7153	2.487	3	112.7153	6.183	3	114.4965	7.103	6	114.4965	7.103	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:C-4:O-1:	C(CCCO)(CCO)(H)2	C(CCHH)(CH3)2(OH)	C(CCHH)2(O)	C(CCCO)(CCO)(H)2	C(CCHH)(CH3)2(OH)	C(CCHH)2(O)	117.3070	0.000	1	117.3070	0.000	1	114.4965	7.103	6	114.4965	7.103	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:2:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:C-4:N-2:	C(CCCO)(CCN)(H)2	C(CCHH)(CH3)2(OH)	C(CCHH)(CH3)(NN)	C(CCCO)(CCN)(H)2	C(CCHH)(CH3)2(OH)	C(CCHH)(CH3)(NN)	116.6710	0.474	2	116.6710	0.224	2	116.6710	0.224	2	116.6710	0.224	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C-3:C-4:H-1:	C(CC3)(CCH)(H)2	C(CCHH)(CH3)2(CCH)	C(CC[5]H)(CCHH)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CH3)2(CCH)	C(CC[5]H)(CCHH)(H)	116.7440	0.000	1	116.7440	0.000	1	114.5980	9.211	2	114.5980	9.211	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C-3:C-4:H-1:	C(CC3)(CCH)(H)2	C(CCHH)(CH3)2(CCO)	C(CC[6]C)(CCHH)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CH3)2(CCO)	C(CC[6]C)(CCHH)(H)	112.4520	0.000	1	112.4520	0.000	1	114.5980	9.211	2	114.5980	9.211	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:1:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:	C(CC3)(CHH)(H)2	C(CC[6]HO)(CCHH)2(CCS)	C(CCHH)(H)2	C(CC3)(CHH)(H)2	C(CC[6]HO)(CCHH)2(CCS)	C(CCHH)(H)2	114.5620	0.000	2	114.5620	0.000	2	114.5620	0.000	2	114.5620	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C-4:O-2:O-1:	C(CC3)(COO)(H)2	C(CCHH)(CH3)2(COO)	C(CCHH)(OH)(O)	C(CC3)(COO)(H)2	C(CCHH)(CH3)2(COO)	C(CCHH)(OH)(O)	115.0010	0.000	1	115.0010	0.000	1	115.0010	0.000	1	110.9868	6.637	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:N-3:	C-4:O-2:O-1:	C(CCCN)(COO)(H)2	C(CCHH)2(CH3)(NCH)	C(CCHH)(OH)(O)	C(CCCN)(COO)(H)2	C(CCHH)2(CH3)(NCH)	C(CCHH)(OH)(O)	115.9240	0.000	1	115.9240	0.000	1	115.9240	0.000	1	110.9868	6.637	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-4:C-3:	C-4:O-2:O-1:	C(CCCN)(COO)(H)2	C(CCHH)(CH3)(NH3)(COO)	C(CCHH)(OH)(O)	C(CCCN)(COO)(H)2	C(CCHH)(CH3)(NH3)(COO)	C(CCHH)(OH)(O)	114.8680	0.751	2	114.8680	0.564	2	114.8680	0.564	2	110.9868	6.637	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-4:C-3:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(OCo3)(COO)	C(CCHH)(OCo)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(OCo3)(COO)	C(CCHH)(OCo)(O)	109.8865	1.155	2	109.8865	1.333	2	109.5940	0.463	12	110.9868	6.637	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-4:C-3:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(OFe3)(COO)	C(CCHH)(OFe)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(OFe3)(COO)	C(CCHH)(OFe)(O)	108.8060	0.737	2	108.8060	0.543	2	109.5940	0.463	12	110.9868	6.637	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-4:C-3:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(OMg3)(COO)	C(CCHH)(OMg)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(OMg3)(COO)	C(CCHH)(OMg)(O)	109.3650	0.096	2	109.3650	0.009	2	109.5940	0.463	12	110.9868	6.637	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-4:C-3:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(OMn3)(COO)	C(CCHH)(OMn)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(OMn3)(COO)	C(CCHH)(OMn)(O)	109.7425	0.349	2	109.7425	0.122	2	109.5940	0.463	12	110.9868	6.637	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-4:C-3:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(ONi3)(COO)	C(CCHH)(ONi)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(ONi3)(COO)	C(CCHH)(ONi)(O)	109.7235	0.893	2	109.7235	0.798	2	109.5940	0.463	12	110.9868	6.637	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-4:C-3:	C-4:O-2:O-1:	C(CCCO)(COO)(H)2	C(CCHH)2(OZn3)(COO)	C(CCHH)(OZn)(O)	C(CCCO)(COO)(H)2	C(CCHH)2(OZn3)(COO)	C(CCHH)(OZn)(O)	110.0405	0.541	2	110.0405	0.293	2	109.5940	0.463	12	110.9868	6.637	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CCHH)(CCHO)(CH3)(COO)	C(CCHH)(CHH)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CCHO)(CH3)(COO)	C(CCHH)(CHH)(H)	113.9010	0.000	1	113.9010	0.000	1	113.2810	1.676	14	113.3490	1.357	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CCHH)(CH3)2(CCH)	C(CCHH)(CCC)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CH3)2(CCH)	C(CCHH)(CCC)(H)	112.9778	1.008	12	112.9778	1.016	12	113.2810	1.676	14	113.3490	1.357	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CCHH)2(CH3)(CNO)	C(CCHH)(CHH)(H)	C(CC3)(CCH)(H)2	C(CCHH)2(CH3)(CNO)	C(CCHH)(CHH)(H)	116.3000	0.000	1	116.3000	0.000	1	113.2810	1.676	14	113.3490	1.357	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:N-3:	C-4:C-3:H-1:	C(CCCN)(CCH)(H)2	C(CCCH)(CCHH)2(NHS)	C(CCHH)(CHH)(H)	C(CCCN)(CCH)(H)2	C(CCCH)(CCHH)2(NHS)	C(CCHH)(CHH)(H)	113.3010	0.000	1	113.3010	0.000	1	113.1370	0.054	2	113.3490	1.357	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:N-3:	C-4:C-3:H-1:	C(CCCN)(CCH)(H)2	C(CCHH)(CF3)(CH3)(NHS)	C(CCHH)(CHH)(H)	C(CCCN)(CCH)(H)2	C(CCHH)(CF3)(CH3)(NHS)	C(CCHH)(CHH)(H)	112.9730	0.000	1	112.9730	0.000	1	113.1370	0.054	2	113.3490	1.357	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:N-4:C-3:	C-4:C-3:H-1:	C(CCCN)(CCH)(H)2	C(CCHH)(CH3)(NH3)(COO)	C(CCHH)(CHH)(H)	C(CCCN)(CCH)(H)2	C(CCHH)(CH3)(NH3)(COO)	C(CCHH)(CHH)(H)	114.0370	0.373	2	114.0370	0.139	2	114.0370	0.139	2	113.3490	1.357	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-1:	C(CC3)(CCO)(H)2	C(CCHH)(CH3)2(CCO)	C(CCHH)2(O)	C(CC3)(CCO)(H)2	C(CCHH)(CH3)2(CCO)	C(CCHH)2(O)	113.5890	0.000	1	113.5890	0.000	1	113.5890	0.000	1	114.9882	5.486	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:N-3:	C-4:C-4:O-1:	C(CCCN)(CCO)(H)2	C(CCHH)(CH3)2(NCH)	C(CCHH)2(O)	C(CCCN)(CCO)(H)2	C(CCHH)(CH3)2(NCH)	C(CCHH)2(O)	115.3380	2.549	4	115.3380	6.499	4	115.3380	6.499	4	114.9882	5.486	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C-4:C-4:C-3:	C(CC3)(CCC)(H)2	C(CCHH)(CH3)2(COO)	C(CCHH)(CH3)(COO)	C(CC3)(CCC)(H)2	C(CCHH)(CH3)2(COO)	C(CCHH)(CH3)(COO)	117.3790	0.000	1	117.3790	0.000	1	117.3790	0.000	1	117.3790	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:3:	4:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:	C(CC3)(CCC)(H)2	C(CCHH)(CH3)2(COO)	C(CZrOO)(CCHH)(CH3)	C(CC3)(CCC)(H)2	C(CCHH)(CH3)2(COO)	C(CZrOO)(CCHH)(CH3)	120.5990	0.000	1	120.5990	0.000	1	120.5990	0.000	1	120.5990	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	2:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	O-2:C-4:O-1:	C(CC3)(COO)(H)2	C(CC[6a]HH)(CCHH)(CH3)2	C(OC[6a])(CCHH)(O)	C(CC3)(COO)(H)2	C(CC[6a]HH)(CCHH)(CH3)2	C(OC[6a])(CCHH)(O)	113.4540	0.000	1	113.4540	0.000	1	113.4540	0.000	1	113.4540	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	3:3:4:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[6a]-3:N-3:C-4:	C(CC[5]CC)(CC[6a]N)(H)2	C(C[5]C[5]2Cr)(CCHH)(CH3)2	C(C[6a]C[6a]2)(NC[6a]Cr)(CCHH)	C(CC[5]CC)(CC[6a]N)(H)2	C(C[5]C[5]2Cr)(CCHH)(CH3)2	C(C[6a]C[6a]2)(NC[6a]Cr)(CCHH)	114.5530	0.000	1	114.5530	0.000	1	114.5530	0.000	1	114.5530	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-3:C-4:H-1:	C(CC3)(CCH)(H)2	C(CCHH)(CHHN)(CH3)2	C(CC[6a]H)(CCHH)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CHHN)(CH3)2	C(CC[6a]H)(CCHH)(H)	117.8880	0.000	1	117.8880	0.000	1	117.8880	0.000	1	115.5847	5.649	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	N-3:C-4:O-1:	C(CC3)(CNO)(H)2	C(CCHH)(CH3)3	C(NC[6a]H)(CCHH)(O)	C(CC3)(CNO)(H)2	C(CCHH)(CH3)3	C(NC[6a]H)(CCHH)(O)	114.9502	0.745	5	114.9502	0.556	5	115.2557	5.580	7	115.5847	5.649	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	N-3:C-4:O-1:	C(CC3)(CNO)(H)2	C(CCHH)(CHHS)(CH3)2	C(NC[6a]H)(CCHH)(O)	C(CC3)(CNO)(H)2	C(CCHH)(CHHS)(CH3)2	C(NC[6a]H)(CCHH)(O)	112.1710	0.000	1	112.1710	0.000	1	115.2557	5.580	7	115.5847	5.649	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	3:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	N-3:C-4:O-1:	C(CC3)(CNO)(H)2	C(CPdHH)(CCHH)(CH3)2	C(NC[6a]Pd)(CCHH)(O)	C(CC3)(CNO)(H)2	C(CPdHH)(CCHH)(CH3)2	C(NC[6a]Pd)(CCHH)(O)	119.8680	0.000	1	119.8680	0.000	1	115.2557	5.580	7	115.5847	5.649	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	3:4:2:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C-3:C-4:O-2:	C(CC[5]CC)(CCO)(H)2	C(C[5]C[5,6a]C[5]H)(CCHH)(CH3)2	C(CC[6a]C)(CCHH)(OH)	C(CC[5]CC)(CCO)(H)2	C(C[5]C[5,6a]C[5]H)(CCHH)(CH3)2	C(CC[6a]C)(CCHH)(OH)	115.6495	0.390	2	115.6495	0.152	2	115.6495	0.152	2	115.6495	0.152	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	3:4:3:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[6a]-3:C-4:N-3:	C(CC[5]CC)(CC[6a]N)(H)2	C(C[5]C[5]2Zr)(CCHH)(CH3)2	C(C[6a]C[6a]2)(CCHH)(NHH)	C(CC[5]CC)(CC[6a]N)(H)2	C(C[5]C[5]2Zr)(CCHH)(CH3)2	C(C[6a]C[6a]2)(CCHH)(NHH)	114.3220	0.000	1	114.3220	0.000	1	114.3220	0.000	1	114.3220	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	3:4:4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-3:C-4:C-4:	C(CC3)(CCC)(H)2	C(CN[5a]HH)(CCHH)(CH3)2	C(CC[5a]H)(CCHH)(CH3)	C(CC3)(CCC)(H)2	C(CN[5a]HH)(CCHH)(CH3)2	C(CC[5a]H)(CCHH)(CH3)	121.4530	0.271	3	121.4530	0.073	3	121.4530	0.073	3	121.4530	0.073	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(CC3)(COO)(H)2	C(CCHH)2(CH3)2	C(CCHH)(OC)(O)	C(CC3)(COO)(H)2	C(CCHH)2(CH3)2	C(CCHH)(OC)(O)	114.9320	1.271	16	114.9320	1.615	16	114.8601	1.602	17	114.8820	1.927	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(CC3)(COO)(H)2	C(CCHH)2(CH3)2	C(CCHH)(OH)(O)	C(CC3)(COO)(H)2	C(CCHH)2(CH3)2	C(CCHH)(OH)(O)	113.7100	0.000	1	113.7100	0.000	1	114.8601	1.602	17	114.8820	1.927	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:2:1:	C-4:C-3:H-1:H-1:	Ge-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(CGeCC)(COO)(H)2	C(GeC[6a]3)(CCHH)(CH3)2	C(CCHH)(OH)(O)	C(CGeCC)(COO)(H)2	C(GeC[6a]3)(CCHH)(CH3)2	C(CCHH)(OH)(O)	114.9733	2.618	3	114.9733	6.854	3	114.9562	3.699	5	114.8820	1.927	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:2:1:	C-4:C-3:H-1:H-1:	Ge-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(CGeCC)(COO)(H)2	C(GeCl3)(CCHH)(CH3)2	C(CCHH)(OH)(O)	C(CGeCC)(COO)(H)2	C(GeCl3)(CCHH)(CH3)2	C(CCHH)(OH)(O)	114.9305	1.043	2	114.9305	1.088	2	114.9562	3.699	5	114.8820	1.927	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-2:	C(CC3)(COO)(H)2	C(CCHH)(CH3)3	C(CCHH)(OPd)2	C(CC3)(COO)(H)2	C(CCHH)(CH3)3	C(CCHH)(OPd)2	113.7330	1.439	6	113.7330	2.072	6	113.4818	2.030	10	113.4818	2.030	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:2:2:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-2:	C(CC3)(COO)(H)2	C(CCHH)(CH3)3	C(CCHH)(OZn)2	C(CC3)(COO)(H)2	C(CCHH)(CH3)3	C(CCHH)(OZn)2	113.1050	1.523	4	113.1050	2.320	4	113.4818	2.030	10	113.4818	2.030	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CCHH)(CC3)(CH3)2	C(CCHH)(CHH)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CC3)(CH3)2	C(CCHH)(CHH)(H)	113.9880	0.000	1	113.9880	0.000	1	115.3025	2.211	11	114.9651	1.550	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CCHH)(CCHO)(CH3)2	C(CCHH)(CCH)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CCHO)(CH3)2	C(CCHH)(CCH)(H)	115.5690	1.679	4	115.5690	2.818	4	115.3025	2.211	11	114.9651	1.550	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CCHH)(CHHP)2(CH3)	C(CCHH)(CHH)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CHHP)2(CH3)	C(CCHH)(CHH)(H)	113.7430	0.000	1	113.7430	0.000	1	115.3025	2.211	11	114.9651	1.550	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CCHH)2(CHHO)2	C(CCHH)(CHH)(H)	C(CC3)(CCH)(H)2	C(CCHH)2(CHHO)2	C(CCHH)(CHH)(H)	113.3700	0.000	1	113.3700	0.000	1	115.3025	2.211	11	114.9651	1.550	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CC[5]CC)(CCHH)(CCHO)(CHHO)	C(CCHH)(CHH)(H)	C(CC3)(CCH)(H)2	C(CC[5]CC)(CCHH)(CCHO)(CHHO)	C(CCHH)(CHH)(H)	116.8130	0.792	2	116.8130	0.627	2	115.3025	2.211	11	114.9651	1.550	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CC3)(CCH)(H)2	C(CC[5]HH)(CCHH)(CH3)2	C(CCHH)(CCH)(H)	C(CC3)(CCH)(H)2	C(CC[5]HH)(CCHH)(CH3)2	C(CCHH)(CCH)(H)	115.6625	0.172	2	115.6625	0.030	2	115.3025	2.211	11	114.9651	1.550	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:1:	C-4:C-3:H-1:H-1:	C[3]-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CC[3]CC)(CCH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(CH3)2	C(CCHH)(CCC)(H)	C(CC[3]CC)(CCH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(CH3)2	C(CCHH)(CCC)(H)	113.9343	0.764	3	113.9343	0.584	3	113.9343	0.584	3	114.9651	1.550	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CC[5]CC)(CCH)(H)2	C(C[5]C[5]2Ni)(CCHH)(CH3)2	C(CCHH)(CCH)(H)	C(CC[5]CC)(CCH)(H)2	C(C[5]C[5]2Ni)(CCHH)(CH3)2	C(CCHH)(CCH)(H)	114.7914	0.616	5	114.7914	0.380	5	114.8620	0.334	6	114.9651	1.550	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CC[5]CC)(CCH)(H)2	C(C[5]C[5]2Ni)(CCHH)(CH3)2	C(CCHH)(CHH)(H)	C(CC[5]CC)(CCH)(H)2	C(C[5]C[5]2Ni)(CCHH)(CH3)2	C(CCHH)(CHH)(H)	115.2150	0.000	1	115.2150	0.000	1	114.8620	0.334	6	114.9651	1.550	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:2:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C-4:N-3:O-2:	C(CC[5]CC)(CNO)(H)2	C(C[5]C[5]2Ti)(CCHH)(CH3)2	C(CCHH)(NCH)(OTi)	C(CC[5]CC)(CNO)(H)2	C(C[5]C[5]2Ti)(CCHH)(CH3)2	C(CCHH)(NCH)(OTi)	110.0845	0.614	2	110.0845	0.378	2	110.0845	0.378	2	110.0845	0.378	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:N-3:C-4:	C(CC3)(CCN)(H)2	C(CPdHH)(CCHH)(CH3)2	C(CCHH)(NPdO)(CH3)	C(CC3)(CCN)(H)2	C(CPdHH)(CCHH)(CH3)2	C(CCHH)(NPdO)(CH3)	117.2580	0.000	1	117.2580	0.000	1	117.2580	0.000	1	119.0319	4.767	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(NCoCH)(CCHH)(CH3)2	C(CCHH)(NCoC)(CH3)	C(CCCN)(CCN)(H)2	C(NCoCH)(CCHH)(CH3)2	C(CCHH)(NCoC)(CH3)	117.9862	0.579	4	117.9862	0.335	4	119.0667	4.798	51	119.0319	4.767	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(NCuCH)(CCHH)(CH3)2	C(CCHH)(NCuC)(CH3)	C(CCCN)(CCN)(H)2	C(NCuCH)(CCHH)(CH3)2	C(CCHH)(NCuC)(CH3)	119.4196	1.518	9	119.4196	2.304	9	119.0667	4.798	51	119.0319	4.767	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(NCuCH)(CCHH)(CH3)2	C(CCHH)(NCuO)(CH3)	C(CCCN)(CCN)(H)2	C(NCuCH)(CCHH)(CH3)2	C(CCHH)(NCuO)(CH3)	122.0940	0.366	2	122.0940	0.134	2	119.0667	4.798	51	119.0319	4.767	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(NCuHH)(CCHH)(CH3)2	C(CCHH)(NCuC)(CH3)	C(CCCN)(CCN)(H)2	C(NCuHH)(CCHH)(CH3)2	C(CCHH)(NCuC)(CH3)	117.8430	0.000	1	117.8430	0.000	1	119.0667	4.798	51	119.0319	4.767	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(NNiCH)(CCHH)(CH3)2	C(CCHH)(NNiC)(CH3)	C(CCCN)(CCN)(H)2	C(NNiCH)(CCHH)(CH3)2	C(CCHH)(NNiC)(CH3)	119.8607	1.809	20	119.8607	3.274	20	119.0667	4.798	51	119.0319	4.767	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(NNiCH)(CCHH)(CH3)2	C(CCHH)(NNiN)(CH3)	C(CCCN)(CCN)(H)2	C(NNiCH)(CCHH)(CH3)2	C(CCHH)(NNiN)(CH3)	117.6300	6.141	2	117.6300	37.706	2	119.0667	4.798	51	119.0319	4.767	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(NNiCH)(CCHH)(CH3)2	C(CCHH)(NNiO)(CH3)	C(CCCN)(CCN)(H)2	C(NNiCH)(CCHH)(CH3)2	C(CCHH)(NNiO)(CH3)	119.8280	0.626	2	119.8280	0.392	2	119.0667	4.798	51	119.0319	4.767	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(NNiHH)(CCHH)(CH3)2	C(CCHH)(NNiC)(CH3)	C(CCCN)(CCN)(H)2	C(NNiHH)(CCHH)(CH3)2	C(CCHH)(NNiC)(CH3)	117.1045	1.876	2	117.1045	3.519	2	119.0667	4.798	51	119.0319	4.767	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(NPdHH)(CCHH)(CH3)2	C(CCHH)(NPdH)(CH3)	C(CCCN)(CCN)(H)2	C(NPdHH)(CCHH)(CH3)2	C(CCHH)(NPdH)(CH3)	116.1110	2.790	3	116.1110	7.786	3	119.0667	4.798	51	119.0319	4.767	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(NPtHH)(CCHH)(CH3)2	C(CCHH)(NPtH)(CH3)	C(CCCN)(CCN)(H)2	C(NPtHH)(CCHH)(CH3)2	C(CCHH)(NPtH)(CH3)	115.6330	0.000	1	115.6330	0.000	1	119.0667	4.798	51	119.0319	4.767	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(NRhHH)(CCHH)(CH3)2	C(CCHH)(NRhH)(CH3)	C(CCCN)(CCN)(H)2	C(NRhHH)(CCHH)(CH3)2	C(CCHH)(NRhH)(CH3)	115.9560	0.000	1	115.9560	0.000	1	119.0667	4.798	51	119.0319	4.767	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:3:4:	C-4:C-3:H-1:H-1:	N-4:C-4:C-4:C-4:	C-4:N-3:C-4:	C(CCCN)(CCN)(H)2	C(NZnCH)(CCHH)(CH3)2	C(CCHH)(NZnC)(CH3)	C(CCCN)(CCN)(H)2	C(NZnCH)(CCHH)(CH3)2	C(CCHH)(NZnC)(CH3)	119.3475	0.760	4	119.3475	0.577	4	119.0667	4.798	51	119.0319	4.767	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:Br-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC3)(CCO)(Br)(H)	C(CBrCH)(CC3)(CH3)2	C(CBrCH)2(O)	C(CC3)(CCO)(Br)(H)	C(CBrCH)(CC3)(CH3)2	C(CBrCH)2(O)	113.7980	0.000	1	113.7980	0.000	1	117.0090	4.717	4	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:Br-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC3)(CCO)(Br)(H)	C(CBrCH)(CCHH)(CH3)2	C(CBrCH)2(O)	C(CC3)(CCO)(Br)(H)	C(CBrCH)(CCHH)(CH3)2	C(CBrCH)2(O)	117.8950	0.448	2	117.8950	0.201	2	117.0090	4.717	4	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:Br-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC3)(CCO)(Br)(H)	C(CBrCH)(CH3)3	C(CBrCH)2(O)	C(CC3)(CCO)(Br)(H)	C(CBrCH)(CH3)3	C(CBrCH)2(O)	118.4480	0.000	1	118.4480	0.000	1	117.0090	4.717	4	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC3)(CCO)(H)2	C(CCHH)(CCHN)(CH3)2	C(CCHH)(CH3)(O)	C(CC3)(CCO)(H)2	C(CCHH)(CCHN)(CH3)2	C(CCHH)(CH3)(O)	120.0100	0.000	1	120.0100	0.000	1	116.5158	10.753	5	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC3)(CCO)(H)2	C(CCHH)(CH3)3	C(CCHH)(CCHO)(O)	C(CC3)(CCO)(H)2	C(CCHH)(CH3)3	C(CCHH)(CCHO)(O)	118.0320	0.000	1	118.0320	0.000	1	116.5158	10.753	5	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC3)(CCO)(H)2	C(CCHH)(CH3)3	C(CCHH)2(O)	C(CC3)(CCO)(H)2	C(CCHH)(CH3)3	C(CCHH)2(O)	113.3670	0.000	1	113.3670	0.000	1	116.5158	10.753	5	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC3)(CCO)(H)2	C(CCHH)2(CH3)2	C(CC[5]CH)(CCHH)(O)	C(CC3)(CCO)(H)2	C(CCHH)2(CH3)2	C(CC[5]CH)(CCHH)(O)	118.4880	0.000	1	118.4880	0.000	1	116.5158	10.753	5	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC3)(CCO)(H)2	C(CFeCH)(CCHH)(CH3)2	C(CFeCC)(CCHH)(O)	C(CC3)(CCO)(H)2	C(CFeCH)(CCHH)(CH3)2	C(CFeCC)(CCHH)(O)	112.6820	0.000	1	112.6820	0.000	1	116.5158	10.753	5	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:N-4:	C-4:C-4:O-1:	C(CCCN)(CCO)(H)2	C(CCHH)(CH3)2(NH3)	C(CCHH)(CH3)(O)	C(CCCN)(CCO)(H)2	C(CCHH)(CH3)2(NH3)	C(CCHH)(CH3)(O)	116.5410	0.000	1	116.5410	0.000	1	116.5410	0.000	1	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:N-4:C-4:C-4:	C-4:C-4:O-1:	C(CCCN)(CCO)(H)2	C(CCHH)(NCHH)(CH3)2	C(CCHH)(CH3)(O)	C(CCCN)(CCO)(H)2	C(CCHH)(NCHH)(CH3)2	C(CCHH)(CH3)(O)	118.1390	0.000	1	118.1390	0.000	1	117.8660	0.149	2	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	C-4:N-4:C-4:C-4:	C-4:C-4:O-1:	C(CCCN)(CCO)(H)2	C(CCHH)(NHHN)(CH3)2	C(CCHH)(CH3)(O)	C(CCCN)(CCO)(H)2	C(CCHH)(NHHN)(CH3)2	C(CCHH)(CH3)(O)	117.5930	0.000	1	117.5930	0.000	1	117.8660	0.149	2	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C-4:O-1:	C(CC[6]CC)(CC[6]O)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CH3)2	C(C[6]C[6]O[6]C)(CCHH)(O)	C(CC[6]CC)(CC[6]O)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CH3)2	C(C[6]C[6]O[6]C)(CCHH)(O)	116.6520	0.000	1	116.6520	0.000	1	116.6520	0.000	1	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	Ge-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CGeCC)(CCO)(H)2	C(GeClTe2)(CCHH)(CH3)2	C(CCHH)(CH3)(O)	C(CGeCC)(CCO)(H)2	C(GeClTe2)(CCHH)(CH3)2	C(CCHH)(CH3)(O)	114.9780	0.000	1	114.9780	0.000	1	114.9780	0.000	1	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	Ge[4]-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CGe[4]CC)(CCO)(H)2	C(Ge[4]Se[4]2Cl)(CCHH)(CH3)2	C(CCHH)(CH3)(O)	C(CGe[4]CC)(CCO)(H)2	C(Ge[4]Se[4]2Cl)(CCHH)(CH3)2	C(CCHH)(CH3)(O)	114.5080	0.000	1	114.5080	0.000	1	114.5080	0.000	1	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:C-3:H-1:H-1:	N-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CCCN)(CCO)(H)2	C(NC[6a]HH)(CCHH)(CH3)2	C(CCHH)(CH3)(O)	C(CCCN)(CCO)(H)2	C(NC[6a]HH)(CCHH)(CH3)2	C(CCHH)(CH3)(O)	116.7485	1.054	2	116.7485	1.112	2	116.7485	1.112	2	116.6190	4.337	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:N-4:C-4:C-4:	C-4:C-4:N-2:	C(CCCN)(CCN)(H)2	C(CCHH)(NCHH)(CH3)2	C(CCHH)(CH3)(NC)	C(CCCN)(CCN)(H)2	C(CCHH)(NCHH)(CH3)2	C(CCHH)(CH3)(NC)	117.9928	0.726	5	117.9928	0.527	5	118.6141	1.765	7	118.6141	1.765	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:2:	C-4:C-3:H-1:H-1:	C-4:N-4:C-4:C-4:	C-4:C-4:N-2:	C(CCCN)(CCN)(H)2	C(CCHH)(NCHH)(CH3)2	C(CCHH)(CH3)(NN)	C(CCCN)(CCN)(H)2	C(CCHH)(NCHH)(CH3)2	C(CCHH)(CH3)(NN)	120.1675	1.313	2	120.1675	1.724	2	118.6141	1.765	7	118.6141	1.765	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:C-3:	C(CC3)(CCC)(H)2	C(CCHH)(CH3)3	C(CCHH)(CH3)(CCC)	C(CC3)(CCC)(H)2	C(CCHH)(CH3)3	C(CCHH)(CH3)(CCC)	118.1170	0.000	1	118.1170	0.000	1	117.6887	0.235	4	117.6887	0.235	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:4:4:4:	4:4:3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:C-3:	C(CC3)(CCC)(H)2	C(CCo2C)(CCHH)(CH3)2	C(CCo2C)(CCHH)(CHH)	C(CC3)(CCC)(H)2	C(CCo2C)(CCHH)(CH3)2	C(CCo2C)(CCHH)(CHH)	117.5460	0.480	3	117.5460	0.230	3	117.6887	0.235	4	117.6887	0.235	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	4:6:1:1:	4:2:1:	C-4:C-3:H-1:H-1:	C-4:S-6:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(H)2	C(CCHH)(SF5)(H)2	C(CCHH)(OH)(O)	C(CHHS)(COO)(H)2	C(CCHH)(SF5)(H)2	C(CCHH)(OH)(O)	115.0510	0.000	1	115.0510	0.000	1	115.0510	0.000	1	115.0510	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	5:4:1:1:	3:4:1:	C-4:C-3:H-1:H-1:	C-5:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(H)2	C(CPd2CC)(CCHH)(H)2	C(NC[6a]Pd)(CCHH)(O)	C(CCHH)(CNO)(H)2	C(CPd2CC)(CCHH)(H)2	C(NC[6a]Pd)(CCHH)(O)	122.5820	0.000	1	122.5820	0.000	1	122.5820	0.000	1	122.5820	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:1:1:	5:5:4:1:	4:4:1:	C-4:C-3:H-1:H-1:	P-5:P-5:C-4:H-1:	C-4:C-4:O-1:	C(CHPP)(CCO)(H)2	C(PC[6a]2OU)2(CCHH)(H)	C(CCHH)(CH3)(O)	C(CHPP)(CCO)(H)2	C(PC[6a]2OU)2(CCHH)(H)	C(CCHH)(CH3)(O)	112.2940	0.000	1	112.2940	0.000	1	112.2940	0.000	1	112.2940	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:2:4:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:S-2:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]HS)(CNO)(OC)(H)	C(C[6a]C[6a]2)(SC[6a])(CCHO)(H)	C(NC[6a]C)(CCHO)(O)	C(CC[6a]HS)(CNO)(OC)(H)	C(C[6a]C[6a]2)(SC[6a])(CCHO)(H)	C(NC[6a]C)(CCHO)(O)	113.7939	0.468	10	113.7939	0.219	10	113.7939	0.219	10	113.7939	0.219	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]HN)(CNO)(OC)(H)	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	C(NC[6a]C)(CCHO)(O)	C(CC[6a]HN)(CNO)(OC)(H)	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	C(NC[6a]C)(CCHO)(O)	110.8390	0.000	1	110.8390	0.000	1	110.9990	1.564	4	110.6213	2.874	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]HN)(CNO)(OH)(H)	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	C(NC[6a]H)(CCHO)(O)	C(CC[6a]HN)(CNO)(OH)(H)	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	C(NC[6a]H)(CCHO)(O)	111.5290	0.000	1	111.5290	0.000	1	110.9990	1.564	4	110.6213	2.874	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]HN)(CNO)(OH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(NC[6a]C)(CCHO)(O)	C(CC[6a]HN)(CNO)(OH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(NC[6a]C)(CCHO)(O)	109.3450	0.000	1	109.3450	0.000	1	110.9990	1.564	4	110.6213	2.874	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]HN)(CNO)(OH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(NC[6a]H)(CCHO)(O)	C(CC[6a]HN)(CNO)(OH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(NC[6a]H)(CCHO)(O)	112.2830	0.000	1	112.2830	0.000	1	110.9990	1.564	4	110.6213	2.874	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:N[6]-3:C-4:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]N[6]H)(CC[5a]O)(OC)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCHO)(H)	C(C[5a]N[5a]2)(CCHO)(O)	C(CC[6a]N[6]H)(CC[5a]O)(OC)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCHO)(H)	C(C[5a]N[5a]2)(CCHO)(O)	107.6900	0.000	1	107.6900	0.000	1	107.6900	0.000	1	110.6213	2.874	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:S-3:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]HS)(CNO)(OH)(H)	C(C[6a]C[6a]2)(SC[6a]O)(CCHO)(H)	C(NC[6a]H)(CCHO)(O)	C(CC[6a]HS)(CNO)(OH)(H)	C(C[6a]C[6a]2)(SC[6a]O)(CCHO)(H)	C(NC[6a]H)(CCHO)(O)	112.4220	0.000	1	112.4220	0.000	1	112.4220	0.000	1	110.6213	2.874	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	3:4:1:	C-4:C-3:O-2:H-1:	N[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]N[5a]H)(CC[6a]O)(OH)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]N[5a]H)(CC[6a]O)(OH)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(C[6a]C[6a]2)(CCHO)(O)	110.2410	0.000	1	110.2410	0.000	1	110.2410	0.000	1	110.6213	2.874	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	4:2:1:	C-4:C-3:N-2:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]C[6a]H)(COO)(NC)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CCHN)(OC)(O)	C(CC[5a]C[6a]H)(COO)(NC)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CCHN)(OC)(O)	112.5410	0.000	1	112.5410	0.000	1	112.5410	0.000	1	110.5583	2.461	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	4:2:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]2H)(COO)(NC)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NC)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(OC)(O)	112.4880	0.000	1	112.4880	0.000	1	111.5075	1.923	2	110.5583	2.461	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	4:2:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]2H)(COO)(NS)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NS)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(OC)(O)	110.5270	0.000	1	110.5270	0.000	1	111.5075	1.923	2	110.5583	2.461	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[6a]-3:N-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(OH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(CCHO)(OC)(O)	109.5550	0.000	1	109.5550	0.000	1	108.9183	0.372	3	110.5583	2.461	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[6a]-3:N-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(OSi)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OSi)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(CCHO)(OC)(O)	108.6000	0.369	2	108.6000	0.136	2	108.9183	0.372	3	110.5583	2.461	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[6a]-3:N[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]N[6a]H)(COO)(OH)(H)	C(C[6a]C[6a]2)(N[6a]C[6a]2)(CCHO)(H)	C(CCHO)(OH)(O)	C(CC[6a]N[6a]H)(COO)(OH)(H)	C(C[6a]C[6a]2)(N[6a]C[6a]2)(CCHO)(H)	C(CCHO)(OH)(O)	110.7450	0.000	1	110.7450	0.000	1	110.7450	0.000	1	110.5583	2.461	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	4:2:1:	C-4:C-3:O-2:H-1:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]N[5a]H)(COO)(OH)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CCHO)(OC)(O)	C(CC[6a]N[5a]H)(COO)(OH)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CCHO)(OC)(O)	111.4100	0.000	1	111.4100	0.000	1	111.4100	0.000	1	110.5583	2.461	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]2H)(CNO)(OH)(H)	C(C[6a]C[6a]2)2(CCHO)(H)	C(CCHO)(NCC)(O)	C(CC[6a]2H)(CNO)(OH)(H)	C(C[6a]C[6a]2)2(CCHO)(H)	C(CCHO)(NCC)(O)	111.3020	0.000	1	111.3020	0.000	1	111.3020	0.000	1	111.3020	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:3:4:4:	4:3:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:C-3:H-1:	C(CC[6a]2C)(CCH)(OC)(H)	C(C[6a]C[6a]2)2(CCHH)(CCHO)	C(CCHO)(CRuH)(H)	C(CC[6a]2C)(CCH)(OC)(H)	C(C[6a]C[6a]2)2(CCHH)(CCHO)	C(CCHO)(CRuH)(H)	114.3030	0.000	1	114.3030	0.000	1	114.3030	0.000	1	114.3030	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	2:4:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[6a]HH)(COO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(OC[6a])(CCHN)(O)	C(CC[6a]HH)(COO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(OC[6a])(CCHN)(O)	111.3490	0.000	1	111.3490	0.000	1	111.3490	0.000	1	111.3490	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-2:H-1:	B[5]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CB[5]HH)(CCH)(CN)(H)	C(B[5]O[5]2)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	C(CB[5]HH)(CCH)(CN)(H)	C(B[5]O[5]2)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	114.0320	1.355	2	114.0320	1.836	2	114.0320	1.836	2	110.6863	3.329	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-1:	C(CC[6a]HH)(CC[5a]O)(CN)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C(CC[6a]HH)(CC[5a]O)(CN)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	108.7500	0.561	4	108.7500	0.315	4	108.7500	0.315	4	110.6863	3.329	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-4:Cl-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]ClH)(CN[5]O)(NS)(H)	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]ClH)(CN[5]O)(NS)(H)	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(N[5]C[5]2)(CCHN)(O)	109.2250	0.000	1	109.2250	0.000	1	109.2250	0.000	1	110.6863	3.329	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CNO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6]H)(CCHN)(O)	109.7970	0.000	1	109.7970	0.000	1	109.0330	1.167	2	110.6863	3.329	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CNO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]H)(CCHN)(O)	108.2690	0.000	1	108.2690	0.000	1	109.0330	1.167	2	110.6863	3.329	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HH)(CN[5]O)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	108.4730	0.000	1	108.4730	0.000	1	108.4730	0.000	1	110.6863	3.329	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]HH)(CC[6a]O)(OH)(H)	C(C[5a]C[5a]O[5a])(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[5a]HH)(CC[6a]O)(OH)(H)	C(C[5a]C[5a]O[5a])(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	110.2400	0.000	1	110.2400	0.000	1	110.2400	0.000	1	110.6863	3.329	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HH)(CN[5]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(N[5]C[5,5,6]S[5])(CCHO)(O)	C(CC[6a]HH)(CN[5]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(N[5]C[5,5,6]S[5])(CCHO)(O)	110.5217	0.657	3	110.5217	0.432	3	109.2632	6.622	4	110.6863	3.329	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HH)(CN[5]O)(ON[6])(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(N[5]C[5]2)(CCHO)(O)	C(CC[6a]HH)(CN[5]O)(ON[6])(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(N[5]C[5]2)(CCHO)(O)	105.4880	0.000	1	105.4880	0.000	1	109.2632	6.622	4	110.6863	3.329	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[5a]HH)(CC[6a]O)(OC)(H)	C(N[5a]C[5a,6a]N[5a])(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	C(CN[5a]HH)(CC[6a]O)(OC)(H)	C(N[5a]C[5a,6a]N[5a])(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	111.2259	1.068	31	111.2259	1.140	31	111.2259	1.140	31	110.6863	3.329	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[6]HH)(CC[6a]O)(ON[6])(H)	C(N[6]C[6]2)(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	C(CN[6]HH)(CC[6a]O)(ON[6])(H)	C(N[6]C[6]2)(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	105.6690	0.000	1	105.6690	0.000	1	105.6690	0.000	1	110.6863	3.329	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	3:4:1:	C-4:C-3:S-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CN[5a]HH)(CC[6a]O)(SC)(H)	C(N[5a]C[5a]N[5a])(CCHS)(H)2	C(C[6a]C[6a]2)(CCHS)(O)	C(CN[5a]HH)(CC[6a]O)(SC)(H)	C(N[5a]C[5a]N[5a])(CCHS)(H)2	C(C[6a]C[6a]2)(CCHS)(O)	113.1490	0.000	1	113.1490	0.000	1	113.1490	0.000	1	110.6863	3.329	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:1:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6a]HH)(COO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	C(CC[6a]HH)(COO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	106.6020	0.000	1	106.6020	0.000	1	110.2233	9.857	3	109.7943	7.308	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:1:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6a]HH)(COO)(NN)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	C(CC[6a]HH)(COO)(NN)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	112.0340	0.208	2	112.0340	0.043	2	110.2233	9.857	3	109.7943	7.308	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:1:1:	C-4:C-3:O-2:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[5]HH)(COO)(OH)(H)	C(C[5]C[5]N[5])(CCHO)(H)2	C(CCHO)(O)2	C(CC[5]HH)(COO)(OH)(H)	C(C[5]C[5]N[5])(CCHO)(H)2	C(CCHO)(O)2	108.5070	0.000	1	108.5070	0.000	1	108.5070	0.000	1	109.7943	7.308	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(NC)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NC)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OC)(O)	110.4250	0.000	1	110.4250	0.000	1	110.4250	0.000	1	110.7702	4.065	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-2:O-1:	C(CC[6a]HH)(CNO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NC)(O)	C(CC[6a]HH)(CNO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NC)(O)	109.2400	0.000	1	109.2400	0.000	1	109.2400	0.000	1	110.7702	4.065	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	109.6533	1.869	3	109.6533	3.492	3	110.0512	2.962	4	110.7702	4.065	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OH)(O)	111.2450	0.000	1	111.2450	0.000	1	110.0512	2.962	4	110.7702	4.065	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(OH)(H)	C(CC[6a]C)(CCHO)(H)2	C(CCHO)(OC)(O)	C(CCHH)(COO)(OH)(H)	C(CC[6a]C)(CCHO)(H)2	C(CCHO)(OC)(O)	105.2960	0.000	1	105.2960	0.000	1	110.0403	16.995	3	110.7702	4.065	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(OH)(H)	C(CC[6a]O)(CCHO)(H)2	C(CCHO)(OC)(O)	C(CCHH)(COO)(OH)(H)	C(CC[6a]O)(CCHO)(H)2	C(CCHO)(OC)(O)	112.4125	0.476	2	112.4125	0.226	2	110.0403	16.995	3	110.7702	4.065	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(OS)(H)	C(C[5a]C[5a,6a]C[5a])(CCHO)(H)2	C(CCHO)(OC)(O)	C(CC[5a]HH)(COO)(OS)(H)	C(C[5a]C[5a,6a]C[5a])(CCHO)(H)2	C(CCHO)(OC)(O)	110.0640	0.000	1	110.0640	0.000	1	110.0640	0.000	1	110.7702	4.065	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(OC)(O)	C(CC[6a]HH)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(OC)(O)	108.9815	0.049	2	108.9815	0.002	2	111.2853	2.746	10	110.7702	4.065	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(OH)(O)	C(CC[6a]HH)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(OH)(O)	112.0624	1.236	7	112.0624	1.529	7	111.2853	2.746	10	110.7702	4.065	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(OH)(H)	C(C[6a]C[6a]N[6a])(CCHO)(H)2	C(CCHO)(OC)(O)	C(CC[6a]HH)(COO)(OH)(H)	C(C[6a]C[6a]N[6a])(CCHO)(H)2	C(CCHO)(OC)(O)	110.4530	0.000	1	110.4530	0.000	1	111.2853	2.746	10	110.7702	4.065	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:2:1:	C-4:C-3:S-2:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(SN)(F)	C(C[6a]C[6a]2)(CCFS)(H)2	C(CCFS)(OC)(O)	C(CC[6a]HH)(COO)(SN)(F)	C(C[6a]C[6a]2)(CCFS)(H)2	C(CCFS)(OC)(O)	113.6610	0.000	1	113.6610	0.000	1	113.6610	0.000	1	110.7702	4.065	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:2:1:	C-4:C-3:S-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(H)2	C(CCHS)(OC)(O)	C(CC[6a]HH)(COO)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(H)2	C(CCHS)(OC)(O)	110.3750	0.000	1	110.3750	0.000	1	110.3750	0.000	1	110.7702	4.065	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	109.4197	1.519	4	109.4197	2.307	4	109.4197	2.307	4	109.9752	2.289	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(OC)(H)	C(C[5]C[5]2)(CCHO)(H)2	C(CCHO)(CCC)(H)	C(CC[5]HH)(CCH)(OC)(H)	C(C[5]C[5]2)(CCHO)(H)2	C(CCHO)(CCC)(H)	108.1810	0.000	1	108.1810	0.000	1	108.1810	0.000	1	109.9752	2.289	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(CHH)(H)	C(CC[6a]HH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(CHH)(H)	108.1930	0.000	1	108.1930	0.000	1	109.2470	2.222	2	109.9752	2.289	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(CHS)(H)	C(CC[6a]HH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(CHS)(H)	110.3010	0.000	1	110.3010	0.000	1	109.2470	2.222	2	109.9752	2.289	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(NCH)(O)	C(CC[6a]HH)(CNO)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(NCH)(O)	110.4033	1.967	3	110.4033	3.870	3	110.5167	1.678	6	109.9752	2.289	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(NCH)(O)	C(CC[6a]HH)(CNO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(NCH)(O)	110.6300	0.536	3	110.6300	0.287	3	110.5167	1.678	6	109.9752	2.289	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	S-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHS)(CCH)(OH)(H)	C(SC[6a]O)(CCHO)(H)2	C(CCHO)(CCH)(H)	C(CHHS)(CCH)(OH)(H)	C(SC[6a]O)(CCHO)(H)2	C(CCHO)(CCH)(H)	112.1990	0.000	1	112.1990	0.000	1	112.1990	0.000	1	109.9752	2.289	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(OH)(H)	C(C[6]C[6]2)(CCHO)(H)2	C(CCHO)(CC3)(O)	C(CC[6]HH)(CCO)(OH)(H)	C(C[6]C[6]2)(CCHO)(H)2	C(CCHO)(CC3)(O)	112.7250	0.000	1	112.7250	0.000	1	112.7250	0.000	1	109.9493	9.248	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(CH3)(O)	C(CC[6a]HH)(CCO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(CH3)(O)	106.3460	0.000	1	106.3460	0.000	1	107.4385	2.387	2	109.9493	9.248	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)(ON)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(CH3)(O)	C(CC[6a]HH)(CCO)(ON)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(CH3)(O)	108.5310	0.000	1	108.5310	0.000	1	107.4385	2.387	2	109.9493	9.248	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:4:1:	C-4:C-3:S-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CN[5a]HH)(CCO)(SC)(H)	C(N[5a]C[5a]N[5a])(CCHS)(H)2	C(CCHS)(CC3)(O)	C(CN[5a]HH)(CCO)(SC)(H)	C(N[5a]C[5a]N[5a])(CCHS)(H)2	C(CCHS)(CC3)(O)	112.1950	0.000	1	112.1950	0.000	1	112.1950	0.000	1	109.9493	9.248	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:4:2:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CC[6a]HH)(CCN)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(CH3)(NO)	C(CC[6a]HH)(CCN)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CCHO)(CH3)(NO)	111.9385	0.798	2	111.9385	0.637	2	111.9385	0.637	2	111.9385	0.637	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(OC)(H)	C(CC[5]O)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OC)(H)	C(CC[5]O)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	112.8680	0.000	1	112.8680	0.000	1	112.8680	0.000	1	112.8680	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:2:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[5a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]HO)(CC[6a]O)(OC)(H)	C(C[5a]C[5a]O[5a])(CCHO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[5a]HO)(CC[6a]O)(OC)(H)	C(C[5a]C[5a]O[5a])(CCHO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	109.0260	0.000	1	109.0260	0.000	1	109.0260	0.000	1	108.6694	1.514	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:2:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HO)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]HO)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(O)	109.4540	0.000	1	109.4540	0.000	1	108.8013	2.654	3	108.6694	1.514	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:2:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HO)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]HO)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	108.4750	2.161	2	108.4750	4.670	2	108.8013	2.654	3	108.6694	1.514	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:2:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HO)(CN[5]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(N[5]C[5]2)(CCHO)(O)	C(CC[6a]HO)(CN[5]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(N[5]C[5]2)(CCHO)(O)	107.9170	0.000	1	107.9170	0.000	1	107.9170	0.000	1	108.6694	1.514	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:2:1:	4:1:1:	C-4:C-3:O-2:H-1:	C[5]-3:C-4:O-2:H-1:	C-4:O-1:O-1:	C(CC[5]HO)(COO)(OH)(H)	C(C[5]N[5]2)(CCHO)(OH)(H)	C(CCHO)(O)2	C(CC[5]HO)(COO)(OH)(H)	C(C[5]N[5]2)(CCHO)(OH)(H)	C(CCHO)(O)2	111.3630	0.762	2	111.3630	0.581	2	111.3630	0.581	2	111.3630	0.581	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:2:1:	4:2:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(NS)(H)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(NS)(H)	C(CCHN)(OC)(O)	106.4130	0.000	1	106.4130	0.000	1	106.4130	0.000	1	109.0827	6.464	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CCHO)(OC)(O)	C(CC[6a]HO)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CCHO)(OC)(O)	109.3600	0.000	1	109.3600	0.000	1	109.3600	0.000	1	109.0827	6.464	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:S-2:O-1:	C(CC[6a]HO)(COS)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CCHO)(SC)(O)	C(CC[6a]HO)(COS)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CCHO)(SC)(O)	111.4750	0.000	1	111.4750	0.000	1	111.4750	0.000	1	109.0827	6.464	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CCH)(OC)(H)	C(C[6]C[6]2)(CCHO)(OC)(H)	C(CCHO)(CCC)(H)	C(CC[6]HO)(CCH)(OC)(H)	C(C[6]C[6]2)(CCHO)(OC)(H)	C(CCHO)(CCC)(H)	111.7760	0.000	1	111.7760	0.000	1	111.7760	0.000	1	109.9690	6.530	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:O-1:	C(CC[6a]HO)(CCO)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CCHO)(CCH)(O)	C(CC[6a]HO)(CCO)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CCHO)(CCH)(O)	108.1620	0.000	1	108.1620	0.000	1	108.1620	0.000	1	109.9690	6.530	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:2:1:	4:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCO)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CCHH)(CCHO)(O)	C(CC[6a]HO)(CCO)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CCHH)(CCHO)(O)	106.8400	0.000	1	106.8400	0.000	1	109.6990	6.178	3	109.1585	5.287	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:2:1:	4:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CCHO)(CH3)(O)	C(CC[6a]HO)(CCO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CCHO)(CH3)(O)	111.1285	0.308	2	111.1285	0.095	2	109.6990	6.178	3	109.1585	5.287	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:2:1:	4:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6]-4:C-4:O-1:	C(CC[6a]HO)(CC[6]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(C[6]C[6]2H)(CCHO)(O)	C(CC[6a]HO)(CC[6]O)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(C[6]C[6]2H)(CCHO)(O)	107.5370	0.000	1	107.5370	0.000	1	107.5370	0.000	1	109.1585	5.287	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:3:1:	2:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:N-3:H-1:	O-2:C-4:O-1:	C(CC[6a]HN)(COO)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(OC[6])(CCHO)(O)	C(CC[6a]HN)(COO)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(OC[6])(CCHO)(O)	108.9540	0.000	1	108.9540	0.000	1	110.2864	10.517	8	110.2864	10.517	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:3:1:	2:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:N-3:H-1:	O-2:C-4:O-1:	C(CC[6a]HN)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(OC[6])(CCHO)(O)	C(CC[6a]HN)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(OC[6])(CCHO)(O)	110.4767	3.454	7	110.4767	11.932	7	110.2864	10.517	8	110.2864	10.517	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:3:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]CH)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(C[6a]C[6a]2)(CCHO)(O)	110.5610	0.000	1	110.5610	0.000	1	110.5610	0.000	1	110.0827	0.185	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:3:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:H-1:	N-3:C-4:O-1:	C(CC[6a]CH)(CNO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(NC[6a]H)(CCHO)(O)	C(CC[6a]CH)(CNO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(NC[6a]H)(CCHO)(O)	109.8435	0.165	2	109.8435	0.027	2	109.8435	0.027	2	110.0827	0.185	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:3:1:	4:2:1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NC)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(CCHN)(OC)(O)	111.2752	2.255	5	111.2752	5.085	5	111.2752	5.085	5	111.4695	3.266	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CCHO)(OC)(O)	111.9440	0.000	1	111.9440	0.000	1	111.7933	1.009	3	111.4695	3.266	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(CCHO)(OC)(O)	110.7220	0.000	1	110.7220	0.000	1	111.7933	1.009	3	111.4695	3.266	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CCHO)(OC)(O)	112.7140	0.000	1	112.7140	0.000	1	111.7933	1.009	3	111.4695	3.266	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:3:1:	4:3:1:	C-4:C-3:O-2:H-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CN[5]CH)(CCH)(OH)(H)	C(N[5]C[5]2)(CCHO)(CCH)(H)	C(CCHO)(CCC)(H)	C(CN[5]CH)(CCH)(OH)(H)	C(N[5]C[5]2)(CCHO)(CCH)(H)	C(CCHO)(CCC)(H)	111.6390	0.064	2	111.6390	0.004	2	111.6390	0.004	2	111.6390	0.004	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:4:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[6]-3:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CC[6]CH)(CNO)(OH)(H)	C(C[6]C[6]2)(CCHO)(CH3)(H)	C(NC[6a]H)(CCHO)(O)	C(CC[6]CH)(CNO)(OH)(H)	C(C[6]C[6]2)(CCHO)(CH3)(H)	C(NC[6a]H)(CCHO)(O)	108.3280	0.000	1	108.3280	0.000	1	108.3280	0.000	1	111.9725	8.518	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:4:1:	3:4:1:	C-4:C-3:O-2:H-1:	N[5]-3:C-4:C-4:H-1:	C-3:C-4:H-1:	C(CN[5]CH)(CCH)(OH)(H)	C(N[5]C[5]2)(CCHN)(CCHO)(H)	C(CC[6a]H)(CCHO)(H)	C(CN[5]CH)(CCH)(OH)(H)	C(N[5]C[5]2)(CCHN)(CCHO)(H)	C(CC[6a]H)(CCHO)(H)	114.3265	0.238	2	114.3265	0.057	2	114.3265	0.057	2	111.9725	8.518	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:4:1:	3:4:1:	C-4:C-3:S-2:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	C(C[6a]C[6a]2)(CCHS)(NHHS)(H)	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	C(C[6a]C[6a]2)(CCHS)(NHHS)(H)	C(C[6a]C[6a]2)(CCHS)(O)	110.9090	0.000	1	110.9090	0.000	1	110.9090	0.000	1	111.9725	8.518	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(CN)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)(CN)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	109.2960	0.000	1	109.2960	0.000	1	109.2960	0.000	1	111.0417	2.324	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:4:1:	4:2:1:	C-4:C-3:N-2:H-1:	C[5a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]CH)(COO)(NC)(H)	C(C[5a]C[5a]S[5a])(CCCH)(CCHN)(H)	C(CCHN)(OC)(O)	C(CC[5a]CH)(COO)(NC)(H)	C(C[5a]C[5a]S[5a])(CCCH)(CCHN)(H)	C(CCHN)(OC)(O)	111.7180	0.000	1	111.7180	0.000	1	111.7180	0.000	1	111.0417	2.324	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:4:1:	4:2:1:	C-4:C-3:O-2:H-1:	N[5]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CN[5]CH)(COO)(OSi)(H)	C(N[5]C[5]2)(CCHO)(CHHO)(H)	C(CCHO)(OC)(O)	C(CN[5]CH)(COO)(OSi)(H)	C(N[5]C[5]2)(CCHO)(CHHO)(H)	C(CCHO)(OC)(O)	112.1110	0.000	1	112.1110	0.000	1	112.1110	0.000	1	111.0417	2.324	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(OH)(H)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OH)(H)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCHO)(CCH)(H)	109.9280	0.000	1	109.9280	0.000	1	109.9280	0.000	1	111.7903	2.440	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CHHO)(H)	C(CCHO)(CCH)(H)	C(CC[6a]CH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CHHO)(H)	C(CCHO)(CCH)(H)	113.1200	0.000	1	113.1200	0.000	1	112.0955	2.099	2	111.7903	2.440	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CCH)(OSi)(H)	C(C[6a]C[6a]2)(CBCH)(CCHO)(H)	C(CCHO)(CCH)(H)	C(CC[6a]CH)(CCH)(OSi)(H)	C(C[6a]C[6a]2)(CBCH)(CCHO)(H)	C(CCHO)(CCH)(H)	111.0710	0.000	1	111.0710	0.000	1	112.0955	2.099	2	111.7903	2.440	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:S-1:	C(CC[6a]CH)(CNS)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CCHO)(NCC)(S)	C(CC[6a]CH)(CNS)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CCHO)(NCC)(S)	113.0420	0.000	1	113.0420	0.000	1	113.0420	0.000	1	111.7903	2.440	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:4:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-3:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(OH)(H)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CN[5]O)(CCHO)(CH3)(H)	C(CCHO)(CH3)(CCH)	112.0460	0.000	1	112.0460	0.000	1	112.0460	0.000	1	112.0460	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	3:4:4:3:	4:3:1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:C-4:N-3:	C-4:C-3:H-1:	C(CC[6a]CN)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(NHS)	C(CCHO)(CHH)(H)	C(CC[6a]CN)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(NHS)	C(CCHO)(CHH)(H)	114.6750	0.000	1	114.6750	0.000	1	114.6750	0.000	1	114.6750	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	2:4:1:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)(COO)(NC)(H)	C(CCHN)(H)3	C(OC[6])(CCHN)(O)	C(CH3)(COO)(NC)(H)	C(CCHN)(H)3	C(OC[6])(CCHN)(O)	108.5390	0.000	1	108.5390	0.000	1	108.5390	0.000	1	109.5425	1.221	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	2:4:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)(COO)(OC)(H)	C(CCHO)(H)3	C(OC[6a])(CCHO)(O)	C(CH3)(COO)(OC)(H)	C(CCHO)(H)3	C(OC[6a])(CCHO)(O)	109.4885	0.999	2	109.4885	0.998	2	109.7432	1.224	5	109.5425	1.221	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	2:4:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)(COO)(OH)(H)	C(CCHO)(H)3	C(OC[6])(CCHO)(O)	C(CH3)(COO)(OH)(H)	C(CCHO)(H)3	C(OC[6])(CCHO)(O)	109.9130	1.356	3	109.9130	1.840	3	109.7432	1.224	5	109.5425	1.221	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:3:4:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-3:C-3:C-4:	C(CH3)(CCC)(OC)(H)	C(CCHO)(H)3	C(CC[6a]Co)(CC[6a]C)(CCHO)	C(CH3)(CCC)(OC)(H)	C(CCHO)(H)3	C(CC[6a]Co)(CC[6a]C)(CCHO)	117.2430	0.000	1	117.2430	0.000	1	117.2430	0.000	1	117.2430	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-2:H-1:	C-4:F-1:F-1:F-1:	C-3:C-4:H-1:	C(CF3)(CCH)(NN)(H)	C(CCHN)(F)3	C(CC[6a]H)(CCHN)(H)	C(CF3)(CCH)(NN)(H)	C(CCHN)(F)3	C(CC[6a]H)(CCHN)(H)	113.0660	0.000	1	113.0660	0.000	1	113.0660	0.000	1	111.5487	2.034	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(NC)(H)	C(CCHN)(H)3	C(NC[5]H)(CCHN)(O)	C(CH3)(CNO)(NC)(H)	C(CCHN)(H)3	C(NC[5]H)(CCHN)(O)	110.2610	0.000	1	110.2610	0.000	1	111.2997	0.880	3	111.5487	2.034	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(NC)(H)	C(CCHN)(H)3	C(NC[6a]C)(CCHN)(O)	C(CH3)(CNO)(NC)(H)	C(CCHN)(H)3	C(NC[6a]C)(CCHN)(O)	111.8190	0.378	2	111.8190	0.143	2	111.2997	0.880	3	111.5487	2.034	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:Cl-1:Cl-1:Cl-1:	N-3:C-4:O-1:	C(CCl3)(CNO)(OC)(H)	C(CCHO)(Cl)3	C(NC[6a]C)(CCHO)(O)	C(CCl3)(CNO)(OC)(H)	C(CCHO)(Cl)3	C(NC[6a]C)(CCHO)(O)	113.2440	0.000	1	113.2440	0.000	1	113.2440	0.000	1	111.5487	2.034	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:Cl-1:H-1:H-1:	C-3:C-4:H-1:	C(CClHH)(CCH)(OH)(H)	C(CCHO)(Cl)(H)2	C(CC[6a]H)(CCHO)(H)	C(CClHH)(CCH)(OH)(H)	C(CCHO)(Cl)(H)2	C(CC[6a]H)(CCHO)(H)	107.9080	0.000	1	107.9080	0.000	1	107.9080	0.000	1	111.5487	2.034	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(OC)(H)	C(CCHO)(H)3	C(CC[5]H)(CCHO)(H)	C(CH3)(CCH)(OC)(H)	C(CCHO)(H)3	C(CC[5]H)(CCHO)(H)	111.0470	0.000	1	111.0470	0.000	1	111.7180	0.948	5	111.5487	2.034	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(OC)(H)	C(CCHO)(H)3	C(CC[6a]H)(CCHO)(H)	C(CH3)(CCH)(OC)(H)	C(CCHO)(H)3	C(CC[6a]H)(CCHO)(H)	111.0990	0.000	1	111.0990	0.000	1	111.7180	0.948	5	111.5487	2.034	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(OH)(H)	C(CCHO)(H)3	C(CC[6]H)(CCHO)(H)	C(CH3)(CCH)(OH)(H)	C(CCHO)(H)3	C(CC[6]H)(CCHO)(H)	112.1480	1.097	3	112.1480	1.203	3	111.7180	0.948	5	111.5487	2.034	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(OC)(H)	C(CCHO)(H)3	C(NC[5]H)(CCHO)(O)	C(CH3)(CNO)(OC)(H)	C(CCHO)(H)3	C(NC[5]H)(CCHO)(O)	110.5820	0.000	1	110.5820	0.000	1	111.5853	1.790	9	111.5487	2.034	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(OC)(H)	C(CCHO)(H)3	C(NC[6a]C)(CCHO)(O)	C(CH3)(CNO)(OC)(H)	C(CCHO)(H)3	C(NC[6a]C)(CCHO)(O)	112.4260	0.000	1	112.4260	0.000	1	111.5853	1.790	9	111.5487	2.034	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(OC)(H)	C(CCHO)(H)3	C(NN[6a]C)(CCHO)(O)	C(CH3)(CNO)(OC)(H)	C(CCHO)(H)3	C(NN[6a]C)(CCHO)(O)	111.8878	1.480	5	111.8878	2.191	5	111.5853	1.790	9	111.5487	2.034	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(OS)(H)	C(CCHO)(H)3	C(NC[6a]H)(CCHO)(O)	C(CH3)(CNO)(OS)(H)	C(CCHO)(H)3	C(NC[6a]H)(CCHO)(O)	110.9105	1.573	2	110.9105	2.475	2	111.5853	1.790	9	111.5487	2.034	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:2:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:N-2:	C(CH3)(CCN)(NN)(H)	C(CCHN)(H)3	C(CC[6a]2)(CCHN)(NS)	C(CH3)(CCN)(NN)(H)	C(CCHN)(H)3	C(CC[6a]2)(CCHN)(NS)	114.9530	0.000	1	114.9530	0.000	1	114.9530	0.000	1	114.9530	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	3:4:3:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(OC)(H)	C(CCHO)(H)3	C(CC[3]H)(CCHO)(CCH)	C(CH3)(CCC)(OC)(H)	C(CCHO)(H)3	C(CC[3]H)(CCHO)(CCH)	112.4230	0.000	1	112.4230	0.000	1	112.4230	0.000	1	112.4230	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:1:1:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)(CHH)(NC)(H)	C(CCHN)(H)3	C(CCHN)(H)2	C(CH3)(CHH)(NC)(H)	C(CCHN)(H)3	C(CCHN)(H)2	111.7830	0.000	1	111.7830	0.000	1	111.7830	0.000	1	114.0218	24.845	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:1:1:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CH3)(COO)(NC)(H)	C(CCHN)(H)3	C(CCHN)(O)2	C(CH3)(COO)(NC)(H)	C(CCHN)(H)3	C(CCHN)(O)2	110.7490	0.000	1	110.7490	0.000	1	110.7490	0.000	1	114.0218	24.845	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C-4:O-1:O-1:	C(CCl3)(COO)(OH)(H)	C(CCHO)(Cl)3	C(CCHO)(O)2	C(CCl3)(COO)(OH)(H)	C(CCHO)(Cl)3	C(CCHO)(O)2	113.5960	0.000	1	113.5960	0.000	1	113.5960	0.000	1	114.0218	24.845	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)(CHH)(OH)(H)	C(CCHO)(H)3	C(CCHO)(H)2	C(CH3)(CHH)(OH)(H)	C(CCHO)(H)3	C(CCHO)(H)2	119.2475	6.871	2	119.2475	47.210	2	119.5477	23.875	3	114.0218	24.845	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)(CHH)(OP)(H)	C(CCHO)(H)3	C(CCHO)(H)2	C(CH3)(CHH)(OP)(H)	C(CCHO)(H)3	C(CCHO)(H)2	120.1480	0.000	1	120.1480	0.000	1	119.5477	23.875	3	114.0218	24.845	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CH3)(COO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(O)2	C(CH3)(COO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(O)2	110.4750	1.697	3	110.4750	2.881	3	110.4750	2.881	3	114.0218	24.845	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:Br-1:H-1:H-1:	C-4:O-2:O-1:	C(CBrHH)(COO)(NC)(H)	C(CCHN)(Br)(H)2	C(CCHN)(OC)(O)	C(CBrHH)(COO)(NC)(H)	C(CCHN)(Br)(H)2	C(CCHN)(OC)(O)	108.4780	0.000	1	108.4780	0.000	1	108.4780	0.000	1	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:H-1:	C-4:N-2:O-1:	C(CH3)(CNO)(NS)(H)	C(CCHN)(H)3	C(CCHN)(NN)(O)	C(CH3)(CNO)(NS)(H)	C(CCHN)(H)3	C(CCHN)(NN)(O)	109.5150	0.000	1	109.5150	0.000	1	109.5150	0.000	1	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(NC)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	C(CH3)(COO)(NC)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	110.3085	1.298	2	110.3085	1.684	2	109.9435	2.814	8	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(NC)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	C(CH3)(COO)(NC)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	111.1163	1.423	3	111.1163	2.025	3	109.9435	2.814	8	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(NP)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	C(CH3)(COO)(NP)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	108.5273	1.333	3	108.5273	1.776	3	109.9435	2.814	8	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C-4:O-2:O-1:	C(CCl3)(COO)(OH)(H)	C(CCHO)(Cl)3	C(CCHO)(OC)(O)	C(CCl3)(COO)(OH)(H)	C(CCHO)(Cl)3	C(CCHO)(OC)(O)	111.4300	0.221	2	111.4300	0.049	2	111.4300	0.049	2	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CF3)(COO)(OH)(H)	C(CCHO)(F)3	C(CCHO)(OC)(O)	C(CF3)(COO)(OH)(H)	C(CCHO)(F)3	C(CCHO)(OC)(O)	111.0792	0.901	9	111.0792	0.812	9	111.0859	0.722	10	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CF3)(COO)(OH)(H)	C(CCHO)(F)3	C(CCHO)(OH)(O)	C(CF3)(COO)(OH)(H)	C(CCHO)(F)3	C(CCHO)(OH)(O)	111.1460	0.000	1	111.1460	0.000	1	111.0859	0.722	10	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:F-1:F-1:H-1:	C-4:O-2:O-1:	C(CFFH)(COO)(OH)(H)	C(CCHO)(F)2(H)	C(CCHO)(OC)(O)	C(CFFH)(COO)(OH)(H)	C(CCHO)(F)2(H)	C(CCHO)(OC)(O)	109.5220	0.000	1	109.5220	0.000	1	109.5220	0.000	1	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:N-2:O-1:	C(CH3)(CNO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(NC)(O)	C(CH3)(CNO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(NC)(O)	111.1710	0.000	1	111.1710	0.000	1	111.1710	0.000	1	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(OC)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	C(CH3)(COO)(OC)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	111.5684	1.666	15	111.5684	2.775	15	111.3383	2.907	35	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(OC)(H)	C(CCHO)(H)3	C(CCHO)(OH)(O)	C(CH3)(COO)(OC)(H)	C(CCHO)(H)3	C(CCHO)(OH)(O)	110.8540	0.836	5	110.8540	0.699	5	111.3383	2.907	35	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	C(CH3)(COO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	109.9772	0.434	4	109.9772	0.189	4	111.3383	2.907	35	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(OH)(O)	C(CH3)(COO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(OH)(O)	111.7710	2.342	9	111.7710	5.483	9	111.3383	2.907	35	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(OS)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	C(CH3)(COO)(OS)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	112.4800	0.000	1	112.4800	0.000	1	111.3383	2.907	35	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(OSn)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	C(CH3)(COO)(OSn)(H)	C(CCHO)(H)3	C(CCHO)(OC)(O)	110.7160	0.000	1	110.7160	0.000	1	111.3383	2.907	35	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(SC)(H)	C(CCHS)(H)3	C(CCHS)(OH)(O)	C(CH3)(COO)(SC)(H)	C(CCHS)(H)3	C(CCHS)(OH)(O)	108.8040	0.000	1	108.8040	0.000	1	108.8040	0.000	1	110.9599	2.609	60	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(NC)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NC)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	110.6907	0.874	3	110.6907	0.764	3	110.7417	0.520	4	111.5351	4.978	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-2:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(NN)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NN)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	110.8950	0.000	1	110.8950	0.000	1	110.7417	0.520	4	111.5351	4.978	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(OC)(H)	C(CCHO)(H)3	C(CCHO)(CCH)(H)	C(CH3)(CCH)(OC)(H)	C(CCHO)(H)3	C(CCHO)(CCH)(H)	116.6933	1.091	3	116.6933	1.191	3	113.4211	5.379	11	111.5351	4.978	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(OC)(H)	C(CCHO)(H)3	C(CCHO)(CCS)(H)	C(CH3)(CCH)(OC)(H)	C(CCHO)(H)3	C(CCHO)(CCS)(H)	112.7430	0.000	1	112.7430	0.000	1	113.4211	5.379	11	111.5351	4.978	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(OC)(H)	C(CCHO)(H)3	C(CCHO)(CHS)(H)	C(CH3)(CCH)(OC)(H)	C(CCHO)(H)3	C(CCHO)(CHS)(H)	111.9836	0.432	5	111.9836	0.186	5	113.4211	5.379	11	111.5351	4.978	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(OH)(H)	C(CCHO)(H)3	C(CCHO)(CCH)(H)	C(CH3)(CCH)(OH)(H)	C(CCHO)(H)3	C(CCHO)(CCH)(H)	112.4455	2.418	2	112.4455	5.845	2	113.4211	5.379	11	111.5351	4.978	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:I-1:	C(CH3)(CCI)(OH)(H)	C(CCHO)(H)3	C(CCHO)(CHP)(I)	C(CH3)(CCI)(OH)(H)	C(CCHO)(H)3	C(CCHO)(CHP)(I)	111.5070	0.000	1	111.5070	0.000	1	111.5070	0.000	1	111.5351	4.978	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(OC)(H)	C(CCHO)(H)3	C(CCHO)(NCH)(O)	C(CH3)(CNO)(OC)(H)	C(CCHO)(H)3	C(CCHO)(NCH)(O)	111.9480	0.693	2	111.9480	0.480	2	110.2972	2.112	13	111.5351	4.978	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(OC)(H)	C(CCHO)(H)3	C(CCHO)(NCN)(O)	C(CH3)(CNO)(OC)(H)	C(CCHO)(H)3	C(CCHO)(NCN)(O)	109.0640	0.514	4	109.0640	0.264	4	110.2972	2.112	13	111.5351	4.978	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(NCH)(O)	C(CH3)(CNO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(NCH)(O)	111.3372	1.126	4	111.3372	1.269	4	110.2972	2.112	13	111.5351	4.978	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(NHN)(O)	C(CH3)(CNO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(NHN)(O)	108.8420	0.158	2	108.8420	0.025	2	110.2972	2.112	13	111.5351	4.978	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(OSi)(H)	C(CCHO)(H)3	C(CCHO)(NCH)(O)	C(CH3)(CNO)(OSi)(H)	C(CCHO)(H)3	C(CCHO)(NCH)(O)	110.6790	0.000	1	110.6790	0.000	1	110.2972	2.112	13	111.5351	4.978	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:1:	C-4:C-3:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(SC)(H)	C(CCHS)(H)3	C(CCHS)(CCC)(H)	C(CH3)(CCH)(SC)(H)	C(CCHS)(H)3	C(CCHS)(CCC)(H)	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	111.5351	4.978	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:3:2:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-2:	C(CH3)(CNO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(NHN)(OCo)	C(CH3)(CNO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(NHN)(OCo)	107.5950	1.119	2	107.5950	1.251	2	107.5950	1.251	2	107.5950	1.251	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(OC)(H)	C(CCHO)(H)3	C(CCCH)(CCHO)(O)	C(CH3)(CCO)(OC)(H)	C(CCHO)(H)3	C(CCCH)(CCHO)(O)	112.1665	0.086	2	112.1665	0.007	2	111.3193	2.423	6	111.3193	2.423	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(CHHP)(O)	C(CH3)(CCO)(OH)(H)	C(CCHO)(H)3	C(CCHO)(CHHP)(O)	110.8958	1.822	4	110.8958	3.319	4	111.3193	2.423	6	111.3193	2.423	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:1:1:1:	4:4:2:	C-4:C-3:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)(CCN)(SH)(H)	C(CCHS)(H)3	C(CCHS)(CH3)(NN)	C(CH3)(CCN)(SH)(H)	C(CCHS)(H)3	C(CCHS)(CH3)(NN)	113.7540	0.000	1	113.7540	0.000	1	113.7540	0.000	1	113.7540	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-2:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CC)(H)2	C(CC[5]H)(CCHO)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CC)(H)2	C(CC[5]H)(CCHO)(H)	111.0460	0.000	1	111.0460	0.000	1	111.0460	0.000	1	111.0460	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:1:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:O-2:H-1:H-1:	C-4:O-1:O-1:	C(CHHO)(COO)(OH)(H)	C(CCHO)(OH)(H)2	C(CCHO)(O)2	C(CHHO)(COO)(OH)(H)	C(CCHO)(OH)(H)2	C(CCHO)(O)2	109.6000	0.000	1	109.6000	0.000	1	111.5550	2.929	3	111.5550	2.929	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:1:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:O-2:H-1:H-1:	C-4:O-1:O-1:	C(CHHO)(COO)(OH)(H)	C(CCHO)(OP)(H)2	C(CCHO)(O)2	C(CHHO)(COO)(OH)(H)	C(CCHO)(OP)(H)2	C(CCHO)(O)2	112.5325	0.353	2	112.5325	0.125	2	111.5550	2.929	3	111.5550	2.929	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(COO)(NS)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OH)(O)	C(CHHO)(COO)(NS)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OH)(O)	110.5120	0.000	1	110.5120	0.000	1	110.5120	0.000	1	111.1357	1.588	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(NC)(H)	C(CCHN)(SS)(H)2	C(CCHN)(OH)(O)	C(CHHS)(COO)(NC)(H)	C(CCHN)(SS)(H)2	C(CCHN)(OH)(O)	110.8215	0.151	2	110.8215	0.023	2	110.8215	0.023	2	111.1357	1.588	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(OH)(H)	C(CCHO)(SC)(H)2	C(CCHO)(OC)(O)	C(CHHS)(COO)(OH)(H)	C(CCHO)(SC)(H)2	C(CCHO)(OC)(O)	112.2810	0.376	2	112.2810	0.142	2	111.3443	2.367	6	111.1357	1.588	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(OH)(H)	C(CCHO)(SC)(H)2	C(CCHO)(OH)(O)	C(CHHS)(COO)(OH)(H)	C(CCHO)(SC)(H)2	C(CCHO)(OH)(O)	110.2453	1.465	3	110.2453	2.145	3	111.3443	2.367	6	111.1357	1.588	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(OH)(H)	C(CCHO)(SS)(H)2	C(CCHO)(OC)(O)	C(CHHS)(COO)(OH)(H)	C(CCHO)(SS)(H)2	C(CCHO)(OC)(O)	112.7680	0.000	1	112.7680	0.000	1	111.3443	2.367	6	111.1357	1.588	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:1:1:	4:3:1:	C-4:C-3:C-2:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(CC)(H)	C(CCCH)(OC)(H)2	C(CCCH)(CHH)(H)	C(CHHO)(CCH)(CC)(H)	C(CCCH)(OC)(H)2	C(CCCH)(CHH)(H)	114.7190	2.835	2	114.7190	8.040	2	114.7190	8.040	2	110.9293	10.882	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:1:1:	4:3:1:	C-4:C-3:N-2:H-1:	C-4:O-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHO)(CNO)(NC)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NCH)(O)	C(CHHO)(CNO)(NC)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NCH)(O)	108.3310	0.201	2	108.3310	0.040	2	108.3310	0.040	2	110.9293	10.882	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:1:1:	4:3:1:	C-4:C-3:N-2:H-1:	C-4:S-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHS)(CNO)(NC)(H)	C(CCHN)(SS)(H)2	C(CCHN)(NCH)(O)	C(CHHS)(CNO)(NC)(H)	C(CCHN)(SS)(H)2	C(CCHN)(NCH)(O)	108.9430	0.000	1	108.9430	0.000	1	108.9430	0.000	1	110.9293	10.882	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(OC)(H)	C(CCHO)(OC)(H)2	C(CCHO)(CCH)(H)	C(CHHO)(CCH)(OC)(H)	C(CCHO)(OC)(H)2	C(CCHO)(CCH)(H)	110.5330	0.000	1	110.5330	0.000	1	110.5330	0.000	1	110.9293	10.882	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:1:1:	4:4:2:	C-4:C-3:O-2:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:C-2:	C(CHHO)(CCC)(OH)(H)	C(CCHO)(OC)(H)2	C(CCHO)(CH3)(CC)	C(CHHO)(CCC)(OH)(H)	C(CCHO)(OC)(H)2	C(CCHO)(CH3)(CC)	112.5410	0.000	1	112.5410	0.000	1	112.5410	0.000	1	112.5410	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:2:1:	4:3:1:	C-4:C-3:C-2:H-1:	C-4:C-2:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(CC)(H)	C(CCCH)(CC)(OH)(H)	C(CCCH)(CHH)(H)	C(CCHO)(CCH)(CC)(H)	C(CCCH)(CC)(OH)(H)	C(CCCH)(CHH)(H)	110.5530	0.000	1	110.5530	0.000	1	110.5530	0.000	1	111.5045	1.811	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:2:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-2:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OC)(H)	C(CCHO)(CN)(OC)(H)	C(CCHO)(NCC)(O)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(CN)(OC)(H)	C(CCHO)(NCC)(O)	112.4560	0.000	1	112.4560	0.000	1	112.4560	0.000	1	111.5045	1.811	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	3:4:4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(OC)(H)	C(CCHO)(CCO)(H)2	C(CC[5]H)(CCHO)(CH3)	C(CCHH)(CCC)(OC)(H)	C(CCHO)(CCO)(H)2	C(CC[5]H)(CCHO)(CH3)	112.5640	1.135	5	112.5640	1.288	5	111.9853	1.420	8	111.9853	1.420	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	3:4:4:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(OH)(H)	C(CCHO)(CCO)(H)2	C(CC[5]H)(CCHO)(CH3)	C(CCHH)(CCC)(OH)(H)	C(CCHO)(CCO)(H)2	C(CC[5]H)(CCHO)(CH3)	111.0207	0.402	3	111.0207	0.162	3	111.9853	1.420	8	111.9853	1.420	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(OH)(H)	C(CCHO)(COO)(H)2	C(CCHO)(O)2	C(CCHH)(COO)(OH)(H)	C(CCHO)(COO)(H)2	C(CCHO)(O)2	111.5760	2.004	21	111.5760	4.016	21	111.5760	4.016	21	111.5047	3.996	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:O-1:	C-4:O-1:O-1:	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(H)(O)	C(CCHO)(O)2	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(H)(O)	C(CCHO)(O)2	108.9700	0.000	1	108.9700	0.000	1	108.9700	0.000	1	111.5047	3.996	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:1:1:	C-4:C-3:S-2:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(SH)(H)	C(CCHS)(COO)(H)2	C(CCHS)(O)2	C(CCHH)(COO)(SH)(H)	C(CCHS)(COO)(H)2	C(CCHS)(O)2	112.5420	0.000	1	112.5420	0.000	1	112.5420	0.000	1	111.5047	3.996	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NC)(H)	C(CCHN)(CCC)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NC)(H)	C(CCHN)(CCC)(H)2	C(CCHN)(OC)(O)	110.1160	1.295	3	110.1160	1.677	3	109.5670	2.324	4	110.8221	6.612	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NS)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(OH)(O)	C(CCHH)(COO)(NS)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(OH)(O)	107.9200	0.000	1	107.9200	0.000	1	109.5670	2.324	4	110.8221	6.612	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(OC)(H)	C(CCHO)(CCH)(H)2	C(CCHO)(OC)(O)	C(CCHH)(COO)(OC)(H)	C(CCHO)(CCH)(H)2	C(CCHO)(OC)(O)	108.5280	0.000	1	108.5280	0.000	1	110.2437	5.992	10	110.8221	6.612	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(OH)(H)	C(CCHO)(COO)(H)2	C(CCHO)(OC)(O)	C(CCHH)(COO)(OH)(H)	C(CCHO)(COO)(H)2	C(CCHO)(OC)(O)	111.5110	0.000	1	111.5110	0.000	1	110.2437	5.992	10	110.8221	6.612	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(OH)(H)	C(CCHO)(COO)(H)2	C(CCHO)(OH)(O)	C(CCHH)(COO)(OH)(H)	C(CCHO)(COO)(H)2	C(CCHO)(OH)(O)	110.2998	2.655	8	110.2998	7.050	8	110.2437	5.992	10	110.8221	6.612	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:O-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(H)(O)	C(CCHO)(OH)(O)	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(H)(O)	C(CCHO)(OH)(O)	111.4865	0.902	2	111.4865	0.813	2	111.4865	0.813	2	110.8221	6.612	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:2:1:	C-4:C-3:S-2:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(SC)(H)	C(CCHS)(CCO)(H)2	C(CCHS)(OC)(O)	C(CCHH)(COO)(SC)(H)	C(CCHS)(CCO)(H)2	C(CCHS)(OC)(O)	113.9807	2.903	3	113.9807	8.427	3	113.9807	8.427	3	110.8221	6.612	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:N-2:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NC)(H)	C(CCHN)(COO)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NC)(H)	C(CCHN)(COO)(H)2	C(CCHN)(NCH)(O)	109.7640	0.000	1	109.7640	0.000	1	109.7640	0.000	1	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:F-1:F-1:	C-4:C-3:H-1:	C(CCFF)(CCH)(OC)(H)	C(CCHO)(CCO)(F)2	C(CCHO)(CCH)(H)	C(CCFF)(CCH)(OC)(H)	C(CCHO)(CCO)(F)2	C(CCHO)(CCH)(H)	112.4300	1.287	2	112.4300	1.656	2	110.2200	5.710	5	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:F-1:F-1:	C-4:C-3:H-1:	C(CCFF)(CCH)(OH)(H)	C(CCHO)(CCO)(F)2	C(CCHO)(CCH)(H)	C(CCFF)(CCH)(OH)(H)	C(CCHO)(CCO)(F)2	C(CCHO)(CCH)(H)	108.7467	1.566	3	108.7467	2.452	3	110.2200	5.710	5	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CCC)(H)2	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CCC)(H)2	C(CCHO)(CCC)(H)	111.3520	0.000	1	111.3520	0.000	1	111.8389	4.385	17	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CCC)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CCC)(H)2	C(CCHO)(CCH)(H)	115.0540	0.000	1	115.0540	0.000	1	111.8389	4.385	17	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CCH)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CCH)(H)2	C(CCHO)(CCH)(H)	115.2280	0.000	1	115.2280	0.000	1	111.8389	4.385	17	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CNO)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHO)(CNO)(H)2	C(CCHO)(CCH)(H)	114.4480	3.168	2	114.4480	10.035	2	111.8389	4.385	17	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CCC)(H)2	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CCC)(H)2	C(CCHO)(CCC)(H)	110.4420	0.000	1	110.4420	0.000	1	111.8389	4.385	17	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CCH)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CCH)(H)2	C(CCHO)(CCH)(H)	111.4240	1.104	5	111.4240	1.219	5	111.8389	4.385	17	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OH)(H)	C(CCHO)(COO)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHO)(COO)(H)2	C(CCHO)(CCH)(H)	110.8490	0.917	5	110.8490	0.840	5	111.8389	4.385	17	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OSi)(H)	C(CCHO)(CCH)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OSi)(H)	C(CCHO)(CCH)(H)2	C(CCHO)(CCH)(H)	108.9240	0.000	1	108.9240	0.000	1	111.8389	4.385	17	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(OC)(H)	C(CCHO)(CCH)(H)2	C(CCHO)(NCC)(O)	C(CCHH)(CNO)(OC)(H)	C(CCHO)(CCH)(H)2	C(CCHO)(NCC)(O)	111.2500	0.000	1	111.2500	0.000	1	109.3250	1.988	5	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(OH)(H)	C(CCHO)(CNO)(H)2	C(CCHO)(NCH)(O)	C(CCHH)(CNO)(OH)(H)	C(CCHO)(CNO)(H)2	C(CCHO)(NCH)(O)	109.7080	0.520	2	109.7080	0.271	2	109.3250	1.988	5	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(OH)(H)	C(CCHO)(CNO)(H)2	C(CCHO)(NHH)(O)	C(CCHH)(CNO)(OH)(H)	C(CCHO)(CNO)(H)2	C(CCHO)(NHH)(O)	107.9795	0.247	2	107.9795	0.061	2	109.3250	1.988	5	111.0268	4.870	28	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(OC)(H)	C(CCHO)(CCC)(H)2	C(CC[5,5,6]CH)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	C(CCHO)(CCC)(H)2	C(CC[5,5,6]CH)(CCHO)(O)	111.0290	0.000	1	111.0290	0.000	1	111.0290	0.000	1	111.0290	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(OH)(H)	C(CCHO)(CCC)(H)2	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OH)(H)	C(CCHO)(CCC)(H)2	C(CCHO)(CH3)(CCH)	112.9690	0.000	1	112.9690	0.000	1	112.9690	0.000	1	112.9690	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	2:4:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	O-2:C-4:O-1:	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(OH)(H)	C(OC[6a])(CCHO)(O)	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(OH)(H)	C(OC[6a])(CCHO)(O)	108.2887	0.750	6	108.2887	0.562	6	108.2887	0.562	6	108.2887	0.562	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C(CCHO)(CNO)(OC)(H)	C(CCHO)(CCC)(OSi)(H)	C(NC[6a]H)(CCHO)(O)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(CCC)(OSi)(H)	C(NC[6a]H)(CCHO)(O)	108.7870	0.000	1	108.7870	0.000	1	108.5620	0.110	3	108.5620	0.110	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C(CCHO)(CNO)(OH)(H)	C(CCHO)(CNO)(OH)(H)	C(NC[5a]H)(CCHO)(O)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(CNO)(OH)(H)	C(NC[5a]H)(CCHO)(O)	108.1810	0.000	1	108.1810	0.000	1	108.5620	0.110	3	108.5620	0.110	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	N-3:C-4:O-1:	C(CCHO)(CNO)(OH)(H)	C(CCHO)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(CNO)(OH)(H)	C(NC[6a]H)(CCHO)(O)	108.7180	0.000	1	108.7180	0.000	1	108.5620	0.110	3	108.5620	0.110	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	3:4:4:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-3:C-4:C-4:	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CCH)(OH)(H)	C(CC[5]H)(CCHO)(CH3)	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CCH)(OH)(H)	C(CC[5]H)(CCHO)(CH3)	114.6260	0.000	1	114.6260	0.000	1	114.6260	0.000	1	114.6260	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C(CCHO)(COO)(OC)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(O)2	C(CCHO)(COO)(OC)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(O)2	111.4290	1.077	23	111.4290	1.160	23	110.1812	1.902	223	110.1812	1.902	223	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-1:O-1:	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(O)2	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(O)2	110.0377	1.339	200	110.0377	1.793	200	110.1812	1.902	223	110.1812	1.902	223	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OC)(H)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(OC)(O)	112.4120	0.000	1	112.4120	0.000	1	109.6862	2.575	305	109.6862	2.575	305	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OC)(H)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(OH)(O)	C(CCHO)(COO)(OC)(H)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(OH)(O)	111.6245	1.303	2	111.6245	1.698	2	109.6862	2.575	305	109.6862	2.575	305	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OC)(H)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(OH)(O)	C(CCHO)(COO)(OC)(H)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(OH)(O)	108.4160	0.000	1	108.4160	0.000	1	109.6862	2.575	305	109.6862	2.575	305	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OC)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(OH)(O)	C(CCHO)(COO)(OC)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(OH)(O)	111.7642	1.383	20	111.7642	1.912	20	109.6862	2.575	305	109.6862	2.575	305	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OC)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(OC)(O)	109.1400	0.000	1	109.1400	0.000	1	109.6862	2.575	305	109.6862	2.575	305	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OH)(H)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(OH)(O)	C(CCHO)(COO)(OH)(H)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(OH)(O)	110.1065	1.022	2	110.1065	1.044	2	109.6862	2.575	305	109.6862	2.575	305	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(OC)(O)	109.4160	0.000	1	109.4160	0.000	1	109.6862	2.575	305	109.6862	2.575	305	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(OH)(O)	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(OH)(O)	109.5547	1.528	263	109.5547	2.335	263	109.6862	2.575	305	109.6862	2.575	305	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(OPt)(H)	C(CCHO)(OH)(O)	C(CCHO)(COO)(OH)(H)	C(CCHO)(COO)(OPt)(H)	C(CCHO)(OH)(O)	109.9790	0.000	1	109.9790	0.000	1	109.6862	2.575	305	109.6862	2.575	305	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OPt)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(OPt)(O)	C(CCHO)(COO)(OPt)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(OPt)(O)	107.9250	0.000	1	107.9250	0.000	1	109.6862	2.575	305	109.6862	2.575	305	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OPt)(H)	C(CCHO)(COO)(OPt)(H)	C(CCHO)(OPt)(O)	C(CCHO)(COO)(OPt)(H)	C(CCHO)(COO)(OPt)(H)	C(CCHO)(OPt)(O)	108.1613	0.657	6	108.1613	0.431	6	109.6862	2.575	305	109.6862	2.575	305	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OSb)(H)	C(CCHO)(COO)(OSb)(H)	C(CCHO)(OSb)(O)	C(CCHO)(COO)(OSb)(H)	C(CCHO)(COO)(OSb)(H)	C(CCHO)(OSb)(O)	109.4043	0.911	6	109.4043	0.829	6	109.6862	2.575	305	109.6862	2.575	305	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CCH)(H)	111.6490	1.975	4	111.6490	3.900	4	111.8377	2.183	7	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CCC)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CCC)(H)	112.1820	0.000	1	112.1820	0.000	1	111.8377	2.183	7	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CCC)(OH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CCC)(OH)(H)	C(CCHO)(CCH)(H)	112.0430	1.025	2	112.0430	1.051	2	111.8377	2.183	7	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OC)(H)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(NCC)(O)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(NCC)(O)	112.5925	0.759	2	112.5925	0.576	2	109.6245	2.664	29	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OC)(H)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(NCH)(O)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(NCH)(O)	110.5180	1.539	6	110.5180	2.367	6	109.6245	2.664	29	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OC)(H)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(NHH)(O)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(NHH)(O)	109.6180	0.000	1	109.6180	0.000	1	109.6245	2.664	29	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OC)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(NCC)(O)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(NCC)(O)	111.5750	0.000	1	111.5750	0.000	1	109.6245	2.664	29	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OC)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(NCH)(O)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(NCH)(O)	112.1800	0.000	1	112.1800	0.000	1	109.6245	2.664	29	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OC)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(NHH)(O)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(NHH)(O)	109.3240	0.000	1	109.3240	0.000	1	109.6245	2.664	29	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OH)(H)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NCH)(O)	108.6540	0.754	9	108.6540	0.569	9	109.6245	2.664	29	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OH)(H)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NHH)(O)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NHH)(O)	108.3530	1.638	4	108.3530	2.683	4	109.6245	2.664	29	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OH)(H)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NHN)(O)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(NHN)(O)	108.3560	0.000	1	108.3560	0.000	1	109.6245	2.664	29	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OH)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(NCH)(O)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(COO)(OC)(H)	C(CCHO)(NCH)(O)	109.2580	0.000	1	109.2580	0.000	1	109.6245	2.664	29	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OH)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(NCH)(O)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(NCH)(O)	109.4430	0.000	1	109.4430	0.000	1	109.6245	2.664	29	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OH)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(NHH)(O)	C(CCHO)(CNO)(OH)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(NHH)(O)	109.7650	0.000	1	109.7650	0.000	1	109.6245	2.664	29	110.0548	3.294	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(OC)(H)	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CC3)(O)	C(CCHO)(CCO)(OC)(H)	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CC3)(O)	111.1358	1.151	4	111.1358	1.326	4	111.2508	1.060	5	111.2508	1.060	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(OH)(H)	C(CCHO)(CCO)(OH)(H)	C(CCHO)(CH3)(O)	C(CCHO)(CCO)(OH)(H)	C(CCHO)(CCO)(OH)(H)	C(CCHO)(CH3)(O)	111.7110	0.000	1	111.7110	0.000	1	111.2508	1.060	5	111.2508	1.060	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CH3)(CCH)	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CH3)(CCH)	111.8727	1.452	4	111.8727	2.110	4	112.6458	3.306	11	112.6458	3.306	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CCO)(OC)(H)	C(CC[5]HO)(CCHO)(CHH)	C(CCHO)(CCC)(OC)(H)	C(CCHO)(CCO)(OC)(H)	C(CC[5]HO)(CCHO)(CHH)	113.0652	2.043	4	113.0652	4.173	4	112.6458	3.306	11	112.6458	3.306	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(OH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CH3)(CCH)	C(CCHO)(CCC)(OH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CH3)(CCH)	114.4355	0.158	2	114.4355	0.025	2	112.6458	3.306	11	112.6458	3.306	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:2:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(OSi)(H)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(CH3)(CHH)	C(CCHO)(CCC)(OSi)(H)	C(CCHO)(CNO)(OC)(H)	C(CCHO)(CH3)(CHH)	110.4810	0.000	1	110.4810	0.000	1	112.6458	3.306	11	112.6458	3.306	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(OH)(H)	C(CCHO)(CCH)(NCC)(H)	C(CCHO)(OC)(O)	C(CCHN)(COO)(OH)(H)	C(CCHO)(CCH)(NCC)(H)	C(CCHO)(OC)(O)	109.6010	0.000	1	109.6010	0.000	1	109.6010	0.000	1	110.5030	0.611	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:O-3:C-3:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OH)(H)	C(CCHO)(OCoH)(COO)(H)	C(CCHO)(OH)(O)	C(CCHO)(COO)(OH)(H)	C(CCHO)(OCoH)(COO)(H)	C(CCHO)(OH)(O)	110.9540	0.045	2	110.9540	0.002	2	110.9540	0.002	2	110.5030	0.611	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:3:2:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-3:C-3:O-2:	C-4:C-4:O-1:	C(CCCO)(CCO)(OC)(H)	C(CCHO)(CCH)(COO)(OH)	C(CCHO)(CH3)(O)	C(CCCO)(CCO)(OC)(H)	C(CCHO)(CCH)(COO)(OH)	C(CCHO)(CH3)(O)	110.7510	0.000	1	110.7510	0.000	1	110.7510	0.000	1	110.7510	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:3:4:4:	4:1:1:	C-4:C-3:N-2:H-1:	C-4:S-3:C-4:C-4:	C-4:O-1:O-1:	C(CCCS)(COO)(NRu)(H)	C(CCHN)(SRu2)(CH3)2	C(CCHN)(O)2	C(CCCS)(COO)(NRu)(H)	C(CCHN)(SRu2)(CH3)2	C(CCHN)(O)2	111.6550	0.263	2	111.6550	0.069	2	111.6550	0.069	2	111.6550	0.069	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	2:4:1:	C-4:C-3:O-2:H-1:	N[6]-4:C-4:H-1:H-1:	O-2:C-4:H-1:	C(CN[6]HH)(CHO)(OH)(H)	C(N[6]C[6]2H)(CCHO)(H)2	C(OC[6a])(CCHO)(H)	C(CN[6]HH)(CHO)(OH)(H)	C(N[6]C[6]2H)(CCHO)(H)2	C(OC[6a])(CCHO)(H)	108.6510	0.000	1	108.6510	0.000	1	108.6510	0.000	1	108.6510	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	3:4:1:	C-4:C-3:N-2:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(NC)(H)	C(CCHN)(CHHS)(H)2	C(NC[6a]C)(CCHN)(O)	C(CCHH)(CNO)(NC)(H)	C(CCHN)(CHHS)(H)2	C(NC[6a]C)(CCHN)(O)	111.9660	0.000	1	111.9660	0.000	1	111.9660	0.000	1	111.9213	4.569	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CC[6a]H)(CCHO)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CC[6a]H)(CCHO)(H)	111.8940	0.000	1	111.8940	0.000	1	113.2502	0.845	4	111.9213	4.569	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CC[6]H)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CC[6]H)(CCHO)(H)	113.6000	0.000	1	113.6000	0.000	1	113.2502	0.845	4	111.9213	4.569	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(OH)(H)	C(CC[5]CH)(CCHO)(H)2	C(CC[5]H)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	C(CC[5]CH)(CCHO)(H)2	C(CC[5]H)(CCHO)(H)	113.5720	0.000	1	113.5720	0.000	1	113.2502	0.845	4	111.9213	4.569	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(OH)(H)	C(CC[5a]C[6a]H)(CCHO)(H)2	C(CC[6a]O)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	C(CC[5a]C[6a]H)(CCHO)(H)2	C(CC[6a]O)(CCHO)(H)	113.9350	0.000	1	113.9350	0.000	1	113.2502	0.845	4	111.9213	4.569	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:P-4:F-1:F-1:	C-3:C-4:H-1:	C(CFFP)(CCH)(OH)(H)	C(CCHO)(PO3)(F)2	C(CC[5a]H)(CCHO)(H)	C(CFFP)(CCH)(OH)(H)	C(CCHO)(PO3)(F)2	C(CC[5a]H)(CCHO)(H)	110.5540	0.000	1	110.5540	0.000	1	110.5540	0.000	1	111.9213	4.569	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	3:4:1:	C-4:C-3:O-2:H-1:	C[3,6]-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[3,6]HH)(CC[6a]O)(OH)(H)	C(C[3,6]C[3,6]C[6]O[3])(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[3,6]HH)(CC[6a]O)(OH)(H)	C(C[3,6]C[3,6]C[6]O[3])(CCHO)(H)2	C(C[6a]C[6a]2)(CCHO)(O)	107.9280	0.000	1	107.9280	0.000	1	107.9280	0.000	1	111.9213	4.569	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	3:4:4:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(OC)(H)	C(CCHO)2(H)2	C(CC[5]H)(CCHO)(CH3)	C(CCHH)(CCC)(OC)(H)	C(CCHO)2(H)2	C(CC[5]H)(CCHO)(CH3)	112.9345	2.184	2	112.9345	4.771	2	113.5327	3.459	3	111.9336	4.705	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	3:4:4:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CCC)(OH)(H)	C(CC[5]HH)(CCHO)(H)2	C(CC[6]H)(CCHO)(CH3)	C(CCHH)(CCC)(OH)(H)	C(CC[5]HH)(CCHO)(H)2	C(CC[6]H)(CCHO)(CH3)	114.7290	0.000	1	114.7290	0.000	1	113.5327	3.459	3	111.9336	4.705	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	3:4:4:	C-4:C-3:O-2:H-1:	C[3]-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CC[3]HH)(CCC)(OC)(H)	C(C[3]C[3]2H)(CCHO)(H)2	C(CC[5a]H)(CCHO)(CH3)	C(CC[3]HH)(CCC)(OC)(H)	C(C[3]C[3]2H)(CCHO)(H)2	C(CC[5a]H)(CCHO)(CH3)	109.0630	0.615	2	109.0630	0.378	2	111.1624	4.797	5	111.9336	4.705	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	3:4:4:	C-4:C-3:O-2:H-1:	C[3]-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CC[3]HH)(CCC)(OC)(H)	C(C[3]C[3]N[3]H)(CCHO)(H)2	C(CC[5a]H)(CCHO)(CH3)	C(CC[3]HH)(CCC)(OC)(H)	C(C[3]C[3]N[3]H)(CCHO)(H)2	C(CC[5a]H)(CCHO)(CH3)	112.8435	1.908	2	112.8435	3.642	2	111.1624	4.797	5	111.9336	4.705	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	3:4:4:	C-4:C-3:O-2:H-1:	C[3]-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CC[3]HH)(CCC)(OH)(H)	C(C[3]C[3]O[3]H)(CCHO)(H)2	C(CC[5]H)(CCHO)(CH3)	C(CC[3]HH)(CCC)(OH)(H)	C(C[3]C[3]O[3]H)(CCHO)(H)2	C(CC[5]H)(CCHO)(CH3)	111.9990	0.000	1	111.9990	0.000	1	111.1624	4.797	5	111.9336	4.705	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	3:4:4:	C-4:C-3:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C(CC[5]H)(CCHO)(CH3)	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C(CC[5]H)(CCHO)(CH3)	110.9920	0.000	1	110.9920	0.000	1	110.9920	0.000	1	111.9336	4.705	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:1:1:	C-4:C-3:N-2:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CCHH)(CHH)(NC)(H)	C(CCCN)(CCHN)(H)2	C(CCHN)(H)2	C(CCHH)(CHH)(NC)(H)	C(CCCN)(CCHN)(H)2	C(CCHN)(H)2	110.4740	0.000	1	110.4740	0.000	1	110.4740	0.000	1	109.3690	1.466	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:1:1:	C-4:C-3:N-2:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(NC)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(O)2	C(CCHH)(COO)(NC)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(O)2	108.2200	0.199	2	108.2200	0.040	2	108.2200	0.040	2	109.3690	1.466	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(OH)(H)	C(CCHO)(CHHN)(H)2	C(CCHO)(O)2	C(CCHH)(COO)(OH)(H)	C(CCHO)(CHHN)(H)2	C(CCHO)(O)2	109.1740	0.000	1	109.1740	0.000	1	109.1740	0.000	1	109.3690	1.466	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:N-4:H-1:H-1:	C-4:O-1:O-1:	C(CHHN)(COO)(OH)(H)	C(CCHO)(NH3)(H)2	C(CCHO)(O)2	C(CHHN)(COO)(OH)(H)	C(CCHO)(NH3)(H)2	C(CCHO)(O)2	110.7570	0.000	1	110.7570	0.000	1	110.7570	0.000	1	109.3690	1.466	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NC)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OSn)(O)	C(CCHH)(COO)(NC)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OSn)(O)	108.1970	0.000	1	108.1970	0.000	1	108.1730	0.001	2	110.7126	4.256	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NP)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NP)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OC)(O)	108.1490	0.000	1	108.1490	0.000	1	108.1730	0.001	2	110.7126	4.256	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:H-1:	C(CCHH)(CHO)(OH)(H)	C(CC[6a]CO)(CCHO)(H)2	C(CCHO)(OH)(H)	C(CCHH)(CHO)(OH)(H)	C(CC[6a]CO)(CCHO)(H)2	C(CCHO)(OH)(H)	110.3280	0.000	1	110.3280	0.000	1	110.3280	0.000	1	110.7126	4.256	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(OC)(H)	C(CBrCC)(CCHO)(H)2	C(CCHO)(OC)(O)	C(CCHH)(COO)(OC)(H)	C(CBrCC)(CCHO)(H)2	C(CCHO)(OC)(O)	112.5300	0.000	1	112.5300	0.000	1	110.8682	3.415	12	110.7126	4.256	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(OC)(O)	C(CCHH)(COO)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(OC)(O)	112.4780	0.000	1	112.4780	0.000	1	110.8682	3.415	12	110.7126	4.256	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(OH)(H)	C(CCHO)(CHHS)(H)2	C(CCHO)(OH)(O)	C(CCHH)(COO)(OH)(H)	C(CCHO)(CHHS)(H)2	C(CCHO)(OH)(O)	110.6535	2.635	2	110.6535	6.945	2	110.8682	3.415	12	110.7126	4.256	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(OH)(H)	C(CN[5]HH)(CCHO)(H)2	C(CCHO)(OH)(O)	C(CCHH)(COO)(OH)(H)	C(CN[5]HH)(CCHO)(H)2	C(CCHO)(OH)(O)	112.3285	0.712	2	112.3285	0.507	2	110.8682	3.415	12	110.7126	4.256	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(OMn)(H)	C(CN[5]HH)(CCHO)(H)2	C(CCHO)(OMn)(O)	C(CCHH)(COO)(OMn)(H)	C(CN[5]HH)(CCHO)(H)2	C(CCHO)(OMn)(O)	110.0115	2.543	2	110.0115	6.469	2	110.8682	3.415	12	110.7126	4.256	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(OS)(H)	C(CBrCC)(CCHO)(H)2	C(CCHO)(OC)(O)	C(CCHH)(COO)(OS)(H)	C(CBrCC)(CCHO)(H)2	C(CCHO)(OC)(O)	109.9690	0.000	1	109.9690	0.000	1	110.8682	3.415	12	110.7126	4.256	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(OSi)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(OC)(O)	C(CCHH)(COO)(OSi)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(OC)(O)	107.9540	0.000	1	107.9540	0.000	1	110.8682	3.415	12	110.7126	4.256	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(OSi)(H)	C(CCHO)2(H)2	C(CCHO)(OC)(O)	C(CCHH)(COO)(OSi)(H)	C(CCHO)2(H)2	C(CCHO)(OC)(O)	110.7500	1.772	2	110.7500	3.140	2	110.8682	3.415	12	110.7126	4.256	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-2:H-1:	C(CC[5]HH)(CCH)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C(CCHO)(CC)(H)	C(CC[5]HH)(CCH)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C(CCHO)(CC)(H)	114.3090	0.000	1	114.3090	0.000	1	114.3090	0.000	1	110.7126	4.256	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:Ge-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(GeN)(H)	C(CGeCH)(CCHH)(H)2	C(CGeCH)(CCH)(H)	C(CCHH)(CCH)(GeN)(H)	C(CGeCH)(CCHH)(H)2	C(CGeCH)(CCH)(H)	111.0580	0.000	1	111.0580	0.000	1	111.0580	0.000	1	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(NN)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(CHS)(H)	C(CCHH)(CCH)(NN)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(CHS)(H)	111.4200	0.000	1	111.4200	0.000	1	111.4200	0.000	1	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-2:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NC)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCC)(O)	C(CCHH)(CNO)(NC)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCC)(O)	108.9810	0.000	1	108.9810	0.000	1	108.5760	0.328	2	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-2:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NN)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NN)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NCH)(O)	108.1710	0.000	1	108.1710	0.000	1	108.5760	0.328	2	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:F-1:F-1:	C-4:C-3:H-1:	C(CCFF)(CCH)(OH)(H)	C(CCHO)2(F)2	C(CCHO)(CCH)(H)	C(CCFF)(CCH)(OH)(H)	C(CCHO)2(F)2	C(CCHO)(CCH)(H)	112.2195	1.142	2	112.2195	1.304	2	112.2195	1.304	2	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OC)(H)	C(CCCH)(CCHO)(H)2	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OC)(H)	C(CCCH)(CCHO)(H)2	C(CCHO)(CCC)(H)	109.7855	0.678	2	109.7855	0.460	2	111.9528	2.977	33	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CCC)(H)	115.5285	0.125	2	115.5285	0.016	2	111.9528	2.977	33	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CCH)(H)	112.1205	2.000	2	112.1205	4.002	2	111.9528	2.977	33	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CHH)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CHH)(H)	115.0380	0.000	1	115.0380	0.000	1	111.9528	2.977	33	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OC)(H)	C(CCHN)(CCHO)(H)2	C(CCHO)(CHH)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHN)(CCHO)(H)2	C(CCHO)(CHH)(H)	113.6480	0.000	1	113.6480	0.000	1	111.9528	2.977	33	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CCH)(H)	111.3834	1.085	14	111.3834	1.177	14	111.9528	2.977	33	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CCS)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CCS)(H)	113.2935	2.166	2	113.2935	4.691	2	111.9528	2.977	33	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CHS)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CHS)(H)	111.2110	0.000	1	111.2110	0.000	1	111.9528	2.977	33	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CC3)(H)2	C(CCHO)(CHN)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CC3)(H)2	C(CCHO)(CHN)(H)	112.3200	0.000	1	112.3200	0.000	1	111.9528	2.977	33	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OH)(H)	C(CCHO)2(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHO)2(H)2	C(CCHO)(CCH)(H)	112.1205	1.064	2	112.1205	1.133	2	111.9528	2.977	33	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OH)(H)	C(CC[5]CH)(CCHO)(H)2	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OH)(H)	C(CC[5]CH)(CCHO)(H)2	C(CCHO)(CCC)(H)	112.0083	1.822	3	112.0083	3.320	3	111.9528	2.977	33	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OH)(H)	C(CC[6]CH)(CCHO)(H)2	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OH)(H)	C(CC[6]CH)(CCHO)(H)2	C(CCHO)(CCC)(H)	110.5690	1.700	2	110.5690	2.890	2	111.9528	2.977	33	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(OH)(H)	C(CCHO)2(H)2	C(CCHO)(CCH)(O)	C(CCHH)(CCO)(OH)(H)	C(CCHO)2(H)2	C(CCHO)(CCH)(O)	111.0160	0.000	1	111.0160	0.000	1	111.0160	0.000	1	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(OC)(H)	C(CCCH)(CCHO)(H)2	C(CCHO)(NCH)(O)	C(CCHH)(CNO)(OC)(H)	C(CCCH)(CCHO)(H)2	C(CCHO)(NCH)(O)	110.8680	0.000	1	110.8680	0.000	1	110.2265	0.823	2	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(NHH)(O)	C(CCHH)(CNO)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(NHH)(O)	109.5850	0.000	1	109.5850	0.000	1	110.2265	0.823	2	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[3]HH)(CCH)(OH)(H)	C(C[3]C[3]O[3]C)(CCHO)(H)2	C(CCHO)(CCC)(H)	C(CC[3]HH)(CCH)(OH)(H)	C(C[3]C[3]O[3]C)(CCHO)(H)2	C(CCHO)(CCC)(H)	110.1470	0.000	1	110.1470	0.000	1	110.1470	0.000	1	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(OC)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C(CCHO)(CCH)(H)	C(CC[6]HH)(CCH)(OC)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C(CCHO)(CCH)(H)	116.2220	0.000	1	116.2220	0.000	1	113.7993	4.669	3	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C(CCHO)(CCH)(H)	C(CC[6]HH)(CCH)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C(CCHO)(CCH)(H)	112.0710	0.000	1	112.0710	0.000	1	113.7993	4.669	3	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C(CCHO)(CHH)(H)	C(CC[6]HH)(CCH)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C(CCHO)(CHH)(H)	113.1050	0.000	1	113.1050	0.000	1	113.7993	4.669	3	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:1:	C-4:C-3:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(SC)(H)	C(CCHH)(CCHS)(H)2	C(CCHS)(NCH)(O)	C(CCHH)(CNO)(SC)(H)	C(CCHH)(CCHS)(H)2	C(CCHS)(NCH)(O)	111.4137	0.327	3	111.4137	0.107	3	111.4137	0.107	3	111.7504	3.135	49	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:2:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(OC)(H)	C(CCHO)(CHHO)(H)2	C(CCHO)(CCH)(NS)	C(CCHH)(CCN)(OC)(H)	C(CCHO)(CHHO)(H)2	C(CCHO)(CCH)(NS)	116.0550	0.000	1	116.0550	0.000	1	116.0550	0.000	1	116.0550	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:3:	C-4:C-3:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6,6]C[6]H)(CCHO)(H)2	C(CCHO)(CCH)(CHH)	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6,6]C[6]H)(CCHO)(H)2	C(CCHO)(CCH)(CHH)	110.9800	0.000	1	110.9800	0.000	1	110.9410	0.002	3	110.9410	0.002	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:3:3:	C-4:C-3:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C(CCHO)(CCH)(COO)	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C(CCHO)(CCH)(COO)	110.9215	0.032	2	110.9215	0.001	2	110.9410	0.002	3	110.9410	0.002	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCFF)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCFF)(CCHO)(O)	113.8340	0.000	1	113.8340	0.000	1	111.6698	4.180	12	111.2392	3.549	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CC[5]HH)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CC[5]HH)(CCHO)(O)	114.9940	0.000	1	114.9940	0.000	1	111.6698	4.180	12	111.2392	3.549	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(OC)(H)	C(CCHO)(CH3)(H)2	C(CCFF)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	C(CCHO)(CH3)(H)2	C(CCFF)(CCHO)(O)	110.2650	0.000	1	110.2650	0.000	1	111.6698	4.180	12	111.2392	3.549	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(OC)(H)	C(CCHO)2(H)2	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	C(CCHO)2(H)2	C(CCHH)(CCHO)(O)	113.0650	0.000	1	113.0650	0.000	1	111.6698	4.180	12	111.2392	3.549	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CCHH)(CCHO)(O)	111.2004	1.825	7	111.2004	3.329	7	111.6698	4.180	12	111.2392	3.549	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(OSi)(H)	C(CCHH)(CCHO)(H)2	C(CCCH)(CCHO)(O)	C(CCHH)(CCO)(OSi)(H)	C(CCHH)(CCHO)(H)2	C(CCCH)(CCHO)(O)	109.4770	0.000	1	109.4770	0.000	1	111.6698	4.180	12	111.2392	3.549	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCO)(OC)(H)	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C(CCHO)(CH3)(O)	C(CC[5]HH)(CCO)(OC)(H)	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C(CCHO)(CH3)(O)	109.7310	0.000	1	109.7310	0.000	1	109.7310	0.000	1	111.2392	3.549	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(OC)(H)	C(C[6]C[5,6]C[6]H)(CCHO)(H)2	C(CCHH)(CCHO)(O)	C(CC[6]HH)(CCO)(OC)(H)	C(C[6]C[5,6]C[6]H)(CCHO)(H)2	C(CCHH)(CCHO)(O)	111.0250	0.000	1	111.0250	0.000	1	110.3243	0.987	4	111.2392	3.549	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:1:	C-4:C-3:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CCO)(OC)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C(CCHH)(CCHO)(O)	C(CC[6]HH)(CCO)(OC)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C(CCHH)(CCHO)(O)	110.0907	1.074	3	110.0907	1.153	3	110.3243	0.987	4	111.2392	3.549	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:2:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CCHH)(CCN)(OC)(H)	C(CC[3]HH)(CCHO)(H)2	C(CCHO)(CH3)(NN)	C(CCHH)(CCN)(OC)(H)	C(CC[3]HH)(CCHO)(H)2	C(CCHO)(CH3)(NN)	111.3890	0.000	1	111.3890	0.000	1	111.3890	0.000	1	113.6470	10.197	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:2:	C-4:C-3:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CCHH)(CCN)(SC)(H)	C(CCHH)(CCHS)(H)2	C(CCHH)(CCHS)(NN)	C(CCHH)(CCN)(SC)(H)	C(CCHH)(CCHS)(H)2	C(CCHH)(CCHS)(NN)	115.9050	0.000	1	115.9050	0.000	1	115.9050	0.000	1	113.6470	10.197	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCCH)(CCHO)(CCH)	C(CCHH)(CCC)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CCCH)(CCHO)(CCH)	113.3590	0.000	1	113.3590	0.000	1	113.8340	4.064	12	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CC[5]HH)(CCHO)(CHH)	C(CCHH)(CCC)(OC)(H)	C(CCHH)(CCHO)(H)2	C(CC[5]HH)(CCHO)(CHH)	115.1920	0.000	1	115.1920	0.000	1	113.8340	4.064	12	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CCHH)(CCHO)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CCHH)(CCHO)(CHH)	112.2420	0.000	1	112.2420	0.000	1	113.8340	4.064	12	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OH)(H)	C(CCHH)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	114.2685	2.698	2	114.2685	7.277	2	113.8340	4.064	12	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(OH)(H)	C(CCHO)(CC3)(H)2	C(CC[5]HH)(CCHO)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CCHO)(CC3)(H)2	C(CC[5]HH)(CCHO)(CHH)	116.6270	0.233	2	116.6270	0.054	2	113.8340	4.064	12	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(OH)(H)	C(CCHO)2(H)2	C(CCHO)(CH3)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CCHO)2(H)2	C(CCHO)(CH3)(CHH)	113.2750	0.000	1	113.2750	0.000	1	113.8340	4.064	12	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(OH)(H)	C(CC[4]HH)(CCHO)(H)2	C(CCHO)(CH3)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CC[4]HH)(CCHO)(H)2	C(CCHO)(CH3)(CHH)	114.0520	0.000	1	114.0520	0.000	1	113.8340	4.064	12	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(OH)(H)	C(CC[5]CH)(CCHO)(H)2	C(CCCH)(CCHO)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CC[5]CH)(CCHO)(H)2	C(CCCH)(CCHO)(CHH)	110.1030	0.000	1	110.1030	0.000	1	113.8340	4.064	12	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(OH)(H)	C(CC[6]HH)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OH)(H)	C(CC[6]HH)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	113.7410	0.000	1	113.7410	0.000	1	113.8340	4.064	12	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(OH)(H)	C(CC[6]HH)(CCHO)(H)2	C(CCHO)(CH3)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CC[6]HH)(CCHO)(H)2	C(CCHO)(CH3)(CHH)	112.2530	0.000	1	112.2530	0.000	1	113.8340	4.064	12	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[3]HH)(CCC)(OC)(H)	C(C[3]C[3]2H)(CCHO)(H)2	C(CC[5]HO)(CCHO)(CHH)	C(CC[3]HH)(CCC)(OC)(H)	C(C[3]C[3]2H)(CCHO)(H)2	C(CC[5]HO)(CCHO)(CHH)	117.6160	0.000	1	117.6160	0.000	1	115.6265	7.916	2	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[3]HH)(CCC)(OH)(H)	C(C[3]C[3]O[3]H)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	C(CC[3]HH)(CCC)(OH)(H)	C(C[3]C[3]O[3]H)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	113.6370	0.000	1	113.6370	0.000	1	115.6265	7.916	2	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(OC)(H)	C(C[5]C[5]2C)(CCHO)(H)2	C(CCHH)(CCHO)(CHH)	C(CC[5]HH)(CCC)(OC)(H)	C(C[5]C[5]2C)(CCHO)(H)2	C(CCHH)(CCHO)(CHH)	117.9860	0.000	1	117.9860	0.000	1	112.1840	8.133	16	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(OC)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C(CCHH)(CCHO)(CHH)	C(CC[5]HH)(CCC)(OC)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C(CCHH)(CCHO)(CHH)	114.9720	0.000	1	114.9720	0.000	1	112.1840	8.133	16	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(OH)(H)	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	C(CC[5]HH)(CCC)(OH)(H)	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	112.3450	0.000	1	112.3450	0.000	1	112.1840	8.133	16	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(OH)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	C(CC[5]HH)(CCC)(OH)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	110.7996	1.473	11	110.7996	2.170	11	112.1840	8.133	16	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(OO)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C(CCHH)(CCHO)(CHH)	C(CC[5]HH)(CCC)(OO)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C(CCHH)(CCHO)(CHH)	115.4225	4.095	2	115.4225	16.768	2	112.1840	8.133	16	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]HH)(CC[5]C)(OH)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C(C[5]C[5]2H)(CCHO)(CHH)	C(CC[5]HH)(CC[5]C)(OH)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C(C[5]C[5]2H)(CCHO)(CHH)	113.1100	0.000	1	113.1100	0.000	1	113.1100	0.000	1	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6]2C)(CCHO)(H)2	C(CCHH)(CCHO)(CHH)	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6]2C)(CCHO)(H)2	C(CCHH)(CCHO)(CHH)	112.5410	2.956	2	112.5410	8.736	2	113.7587	8.816	3	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:1:1:	4:4:3:	C-4:C-3:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C(CCHO)(CH3)(CCH)	116.1940	0.000	1	116.1940	0.000	1	113.7587	8.816	3	113.1350	6.853	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(CCH)(OC)(H)	C(CCHH)(CCHO)(OC)(H)	C(CC[3]C)(CCHO)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHH)(CCHO)(OC)(H)	C(CC[3]C)(CCHO)(H)	111.8930	0.000	1	111.8930	0.000	1	110.5675	3.890	4	110.5675	3.890	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(CCH)(OC)(H)	C(CCHH)(CCHO)(OC)(H)	C(CC[6a]H)(CCHO)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHH)(CCHO)(OC)(H)	C(CC[6a]H)(CCHO)(H)	109.7730	0.000	1	109.7730	0.000	1	110.5675	3.890	4	110.5675	3.890	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(CCH)(OH)(H)	C(CCHH)(CCHO)(OC)(H)	C(CC[3]H)(CCHO)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHH)(CCHO)(OC)(H)	C(CC[3]H)(CCHO)(H)	108.1640	0.000	1	108.1640	0.000	1	110.5675	3.890	4	110.5675	3.890	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CH3)(OH)(H)	C(CC[5]C)(CCHO)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CH3)(OH)(H)	C(CC[5]C)(CCHO)(H)	112.4400	0.000	1	112.4400	0.000	1	110.5675	3.890	4	110.5675	3.890	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:O-1:O-1:	C(CCHO)(COO)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(O)2	C(CCHO)(COO)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(O)2	111.3553	1.036	3	111.3553	1.073	3	111.3553	1.073	3	111.3553	1.073	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:N-2:H-1:	C(CCHO)(CHN)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(NN)(H)	C(CCHO)(CHN)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(NN)(H)	110.9910	0.000	1	110.9910	0.000	1	110.9910	0.000	1	110.3621	1.684	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:N-2:O-1:	C(CCHO)(CNO)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(NC)(O)	C(CCHO)(CNO)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(NC)(O)	109.9510	0.000	1	109.9510	0.000	1	109.9510	0.000	1	110.3621	1.684	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OC)(H)	C(CCCO)(CCHO)(OSi)(H)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	C(CCCO)(CCHO)(OSi)(H)	C(CCHO)(OC)(O)	111.7100	0.000	1	111.7100	0.000	1	110.3310	2.149	7	110.3621	1.684	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OC)(H)	C(CCHO)2(OC)(H)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	C(CCHO)2(OC)(H)	C(CCHO)(OC)(O)	111.4820	0.000	1	111.4820	0.000	1	110.3310	2.149	7	110.3621	1.684	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OH)(H)	C(CCCH)(CCHO)(OC)(H)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OH)(H)	C(CCCH)(CCHO)(OC)(H)	C(CCHO)(OC)(O)	109.1310	0.000	1	109.1310	0.000	1	110.3310	2.149	7	110.3621	1.684	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OH)(H)	C(CCHN)(CCHO)(OH)(H)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OH)(H)	C(CCHN)(CCHO)(OH)(H)	C(CCHO)(OC)(O)	108.9280	0.000	1	108.9280	0.000	1	110.3310	2.149	7	110.3621	1.684	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(OH)(O)	C(CCHO)(COO)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(OH)(O)	109.2100	0.000	1	109.2100	0.000	1	110.3310	2.149	7	110.3621	1.684	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OS)(H)	C(CCHH)(CCHO)(OH)(H)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OS)(H)	C(CCHH)(CCHO)(OH)(H)	C(CCHO)(OC)(O)	109.4630	0.000	1	109.4630	0.000	1	110.3310	2.149	7	110.3621	1.684	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(OS)(H)	C(CClCH)(CCHO)(OH)(H)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OS)(H)	C(CClCH)(CCHO)(OH)(H)	C(CCHO)(OC)(O)	112.3930	0.000	1	112.3930	0.000	1	110.3310	2.149	7	110.3621	1.684	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:N-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(NN)(H)	C(CCHN)(CHHN)(OS)(H)	C(CCHN)(CCH)(H)	C(CCHO)(CCH)(NN)(H)	C(CCHN)(CHHN)(OS)(H)	C(CCHN)(CCH)(H)	112.2690	0.000	1	112.2690	0.000	1	112.2690	0.000	1	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:N-2:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CC[5]HO)(CNO)(NN)(H)	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	C(CCHN)(NCC)(O)	C(CC[5]HO)(CNO)(NN)(H)	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	C(CCHN)(NCC)(O)	109.7825	0.858	2	109.7825	0.736	2	109.7825	0.736	2	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OC)(H)	C(CCHH)(CCHO)(OC)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHH)(CCHO)(OC)(H)	C(CCHO)(CCH)(H)	113.3910	0.000	1	113.3910	0.000	1	112.3250	1.874	22	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OC)(H)	C(CCHH)(CCHO)(OC)(H)	C(CCHO)(CHH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHH)(CCHO)(OC)(H)	C(CCHO)(CHH)(H)	113.2570	0.000	1	113.2570	0.000	1	112.3250	1.874	22	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CH3)(OC)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CH3)(OC)(H)	C(CCHO)(CCH)(H)	111.9950	0.516	3	111.9950	0.266	3	112.3250	1.874	22	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CH3)(OH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CH3)(OH)(H)	C(CCHO)(CCH)(H)	111.3290	0.000	1	111.3290	0.000	1	112.3250	1.874	22	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OC)(H)	C(CCHO)2(OC)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHO)2(OC)(H)	C(CCHO)(CCH)(H)	113.3940	0.000	1	113.3940	0.000	1	112.3250	1.874	22	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OC)(H)	C(CCHO)2(OC)(H)	C(CCHO)(CHN)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHO)2(OC)(H)	C(CCHO)(CHN)(H)	114.5170	0.000	1	114.5170	0.000	1	112.3250	1.874	22	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OC)(H)	C(CCHO)2(OH)(H)	C(CCHO)(CHH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHO)2(OH)(H)	C(CCHO)(CHH)(H)	113.3110	0.000	1	113.3110	0.000	1	112.3250	1.874	22	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OH)(H)	C(CCHN)(CCHO)(OC)(H)	C(CCHO)(CHH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHN)(CCHO)(OC)(H)	C(CCHO)(CHH)(H)	111.0670	0.000	1	111.0670	0.000	1	112.3250	1.874	22	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OH)(H)	C(CCHN)(CCHO)(OH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHN)(CCHO)(OH)(H)	C(CCHO)(CCH)(H)	111.7580	0.000	1	111.7580	0.000	1	112.3250	1.874	22	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CH3)(OC)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CH3)(OC)(H)	C(CCHO)(CCH)(H)	111.8488	2.089	5	111.8488	4.366	5	112.3250	1.874	22	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OH)(H)	C(CCHO)2(OC)(H)	C(CCHO)(CHH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHO)2(OC)(H)	C(CCHO)(CHH)(H)	112.1680	0.000	1	112.1680	0.000	1	112.3250	1.874	22	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(CCH)(H)	112.3456	1.419	5	112.3456	2.012	5	112.3250	1.874	22	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(NCH)(O)	C(CCHO)(CNO)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(NCH)(O)	108.1130	0.867	5	108.1130	0.752	5	108.0231	0.537	7	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(NHN)(O)	C(CCHO)(CNO)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(NHN)(O)	107.7985	0.275	2	107.7985	0.076	2	108.0231	0.537	7	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CCH)(OC)(H)	C(C[6]C[6]O[6]H)(CCHO)(OC)(H)	C(CCHO)(CCH)(H)	C(CC[6]HO)(CCH)(OC)(H)	C(C[6]C[6]O[6]H)(CCHO)(OC)(H)	C(CCHO)(CCH)(H)	111.7870	0.369	2	111.7870	0.136	2	111.7870	0.136	2	111.2564	4.475	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:3:2:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:N-2:	C(CCHO)(CCN)(OC)(H)	C(CCHO)2(OC)(H)	C(CCHO)(CHN)(NN)	C(CCHO)(CCN)(OC)(H)	C(CCHO)2(OC)(H)	C(CCHO)(CHN)(NN)	111.2330	0.000	1	111.2330	0.000	1	111.2330	0.000	1	111.2330	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(OC)(H)	C(CCHO)(CH3)(OC)(H)	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OC)(H)	C(CCHO)(CH3)(OC)(H)	C(CCHH)(CCHO)(O)	111.4970	0.000	1	111.4970	0.000	1	109.8446	5.630	12	109.8446	5.630	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(OH)(H)	C(CCHH)(CCHO)(OH)(H)	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OH)(H)	C(CCHH)(CCHO)(OH)(H)	C(CCHH)(CCHO)(O)	116.3690	0.000	1	116.3690	0.000	1	109.8446	5.630	12	109.8446	5.630	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(OH)(H)	C(CCHH)(CCHO)(OH)(H)	C(CCHO)(CH3)(O)	C(CCHO)(CCO)(OH)(H)	C(CCHH)(CCHO)(OH)(H)	C(CCHO)(CH3)(O)	109.8950	0.000	1	109.8950	0.000	1	109.8446	5.630	12	109.8446	5.630	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(OH)(H)	C(CCHO)(CHHO)(OH)(H)	C(CCHO)(CHHN)(O)	C(CCHO)(CCO)(OH)(H)	C(CCHO)(CHHO)(OH)(H)	C(CCHO)(CHHN)(O)	109.5490	0.066	2	109.5490	0.004	2	109.8446	5.630	12	109.8446	5.630	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(CHHN)(O)	C(CCHO)(CCO)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(CHHN)(O)	110.2910	0.513	2	110.2910	0.264	2	109.8446	5.630	12	109.8446	5.630	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(OH)(H)	C(CC[6a]HH)(CCHO)(OH)(H)	C(CCHO)(CH3)(O)	C(CCHO)(CCO)(OH)(H)	C(CC[6a]HH)(CCHO)(OH)(H)	C(CCHO)(CH3)(O)	109.0370	0.000	1	109.0370	0.000	1	109.8446	5.630	12	109.8446	5.630	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(OSi)(H)	C(CCHO)(CH3)(OC)(H)	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OSi)(H)	C(CCHO)(CH3)(OC)(H)	C(CCHH)(CCHO)(O)	108.1540	0.072	2	108.1540	0.005	2	109.8446	5.630	12	109.8446	5.630	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(OSi)(H)	C(CCHO)(CH3)(OSi)(H)	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OSi)(H)	C(CCHO)(CH3)(OSi)(H)	C(CCHH)(CCHO)(O)	107.6745	0.012	2	107.6745	0.000	2	109.8446	5.630	12	109.8446	5.630	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(OC)(H)	C(CCHO)2(OC)(H)	C(CC[5]HO)(CCHO)(CHH)	C(CCHO)(CCC)(OC)(H)	C(CCHO)2(OC)(H)	C(CC[5]HO)(CCHO)(CHH)	112.7860	2.707	5	112.7860	7.330	5	112.4589	5.459	7	112.4589	5.459	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(OC)(H)	C(CCHO)2(OH)(H)	C(CC[5]HO)(CCHO)(CHH)	C(CCHO)(CCC)(OC)(H)	C(CCHO)2(OH)(H)	C(CC[5]HO)(CCHO)(CHH)	112.5250	0.000	1	112.5250	0.000	1	112.4589	5.459	7	112.4589	5.459	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(CHHO)(CHH)	C(CCHO)(CCC)(OH)(H)	C(CCHO)2(OH)(H)	C(CCHO)(CHHO)(CHH)	110.7570	0.000	1	110.7570	0.000	1	112.4589	5.459	7	112.4589	5.459	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:2:2:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-2:O-2:	N-3:C-4:O-1:	C(CCOO)(CNO)(OH)(H)	C(CCHO)(CH3)(OC)2	C(NC[6a]H)(CCHO)(O)	C(CCOO)(CNO)(OH)(H)	C(CCHO)(CH3)(OC)2	C(NC[6a]H)(CCHO)(O)	111.1010	0.000	1	111.1010	0.000	1	111.1010	0.000	1	111.1010	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	2:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	O-2:C-4:O-1:	C(CCCH)(COO)(OH)(H)	C(CCCH)(CCHO)(CCC)(H)	C(OC[6])(CCHO)(O)	C(CCCH)(COO)(OH)(H)	C(CCCH)(CCHO)(CCC)(H)	C(OC[6])(CCHO)(O)	112.8270	0.000	1	112.8270	0.000	1	112.8270	0.000	1	112.8270	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C(CCCH)(CCH)(OC)(H)	C(CCHO)(CH3)(CCO)(H)	C(CC[6a]H)(CCHO)(H)	C(CCCH)(CCH)(OC)(H)	C(CCHO)(CH3)(CCO)(H)	C(CC[6a]H)(CCHO)(H)	113.3170	0.000	1	113.3170	0.000	1	113.3170	0.000	1	110.6974	1.369	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(OH)(H)	C(CCHH)(CCHO)(CCH)(H)	C(NC[6a]H)(CCHO)(O)	C(CCCH)(CNO)(OH)(H)	C(CCHH)(CCHO)(CCH)(H)	C(NC[6a]H)(CCHO)(O)	110.6090	0.608	2	110.6090	0.370	2	110.2138	0.290	8	110.6974	1.369	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(OH)(H)	C(CCHO)(CH3)(CCC)(H)	C(NC[6a]H)(CCHO)(O)	C(CCCH)(CNO)(OH)(H)	C(CCHO)(CH3)(CCC)(H)	C(NC[6a]H)(CCHO)(O)	109.7033	0.309	3	109.7033	0.096	3	110.2138	0.290	8	110.6974	1.369	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(OH)(H)	C(CCHO)(CH3)(CCH)(H)	C(NC[6a]H)(CCHO)(O)	C(CCCH)(CNO)(OH)(H)	C(CCHO)(CH3)(CCH)(H)	C(NC[6a]H)(CCHO)(O)	110.2990	0.184	2	110.2990	0.034	2	110.2138	0.290	8	110.6974	1.369	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(OS)(H)	C(CCHO)(CH3)(CCH)(H)	C(NC[6a]H)(CCHO)(O)	C(CCCH)(CNO)(OS)(H)	C(CCHO)(CH3)(CCH)(H)	C(NC[6a]H)(CCHO)(O)	110.7840	0.000	1	110.7840	0.000	1	110.2138	0.290	8	110.6974	1.369	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:N-3:H-1:	C-3:C-4:H-1:	C(CCHN)(CCH)(OC)(H)	C(CCHO)(CF3)(NHS)(H)	C(CC[6a]H)(CCHO)(H)	C(CCHN)(CCH)(OC)(H)	C(CCHO)(CF3)(NHS)(H)	C(CC[6a]H)(CCHO)(H)	111.9470	0.000	1	111.9470	0.000	1	111.9470	0.000	1	110.6974	1.369	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	3:4:4:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C-3:C-4:C-4:	C(CCCH)(CCC)(OC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CC[5a]H)(CCHO)(CH3)	C(CCCH)(CCC)(OC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CC[5a]H)(CCHO)(CH3)	114.2540	0.000	1	114.2540	0.000	1	114.2540	0.000	1	114.2540	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:1:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C(CCCH)(COO)(OC)(H)	C(CCCH)(CCHO)(CCH)(H)	C(CCHO)(O)2	C(CCCH)(COO)(OC)(H)	C(CCCH)(CCHO)(CCH)(H)	C(CCHO)(O)2	109.4195	0.558	2	109.4195	0.311	2	109.4195	0.311	2	109.4195	0.311	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(OH)(H)	C(CC[6a]CH)(CCHO)(CCH)(H)	C(CCHO)(OC)(O)	C(CCCH)(COO)(OH)(H)	C(CC[6a]CH)(CCHO)(CCH)(H)	C(CCHO)(OC)(O)	111.6080	0.000	1	111.6080	0.000	1	111.9780	0.274	2	111.0448	3.031	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(OH)(H)	C(CC[6a]HH)(CCHO)(CCH)(H)	C(CCHO)(OC)(O)	C(CCCH)(COO)(OH)(H)	C(CC[6a]HH)(CCHO)(CCH)(H)	C(CCHO)(OC)(O)	112.3480	0.000	1	112.3480	0.000	1	111.9780	0.274	2	111.0448	3.031	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(OC)(H)	C(CCHO)(CF3)(NHS)(H)	C(CCHO)(OC)(O)	C(CCHN)(COO)(OC)(H)	C(CCHO)(CF3)(NHS)(H)	C(CCHO)(OC)(O)	114.0100	0.000	1	114.0100	0.000	1	110.9499	5.049	8	111.0448	3.031	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(OC)(H)	C(CClCC)(CCHO)(NHS)(H)	C(CCHO)(OC)(O)	C(CCHN)(COO)(OC)(H)	C(CClCC)(CCHO)(NHS)(H)	C(CCHO)(OC)(O)	112.2640	0.304	2	112.2640	0.092	2	110.9499	5.049	8	111.0448	3.031	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(OH)(H)	C(CCHO)(CF3)(NHS)(H)	C(CCHO)(OC)(O)	C(CCHN)(COO)(OH)(H)	C(CCHO)(CF3)(NHS)(H)	C(CCHO)(OC)(O)	108.1170	2.438	2	108.1170	5.944	2	110.9499	5.049	8	111.0448	3.031	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(OH)(H)	C(CCHO)(CH3)(NHS)(H)	C(CCHO)(OC)(O)	C(CCHN)(COO)(OH)(H)	C(CCHO)(CH3)(NHS)(H)	C(CCHO)(OC)(O)	110.8320	0.000	1	110.8320	0.000	1	110.9499	5.049	8	111.0448	3.031	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)(OH)(H)	C(CClCC)(CCHO)(NHS)(H)	C(CCHO)(OC)(O)	C(CCHN)(COO)(OH)(H)	C(CClCC)(CCHO)(NHS)(H)	C(CCHO)(OC)(O)	110.9975	0.650	2	110.9975	0.422	2	110.9499	5.049	8	111.0448	3.031	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[5]HN)(COO)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C(CCHO)(OC)(O)	C(CC[5]HN)(COO)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C(CCHO)(OC)(O)	111.1320	1.870	2	111.1320	3.495	2	110.8234	1.188	5	111.0448	3.031	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:2:1:	C-4:C-3:O-2:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[5]HN)(COO)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCH)(H)	C(CCHO)(OC)(O)	C(CC[5]HN)(COO)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCH)(H)	C(CCHO)(OC)(O)	110.6177	0.686	3	110.6177	0.470	3	110.8234	1.188	5	111.0448	3.031	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:3:1:	C-4:C-3:N-2:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(NC)(H)	C(CCHN)(CH3)(CCO)(H)	C(CCHN)(CCC)(H)	C(CCCH)(CCH)(NC)(H)	C(CCHN)(CH3)(CCO)(H)	C(CCHN)(CCC)(H)	112.2820	0.000	1	112.2820	0.000	1	112.2820	0.000	1	113.1127	1.150	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(OC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHO)(CCH)(H)	112.7830	0.662	2	112.7830	0.438	2	113.3405	1.615	4	113.1127	1.150	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(OH)(H)	C(CCHN)(CCHO)(COO)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OH)(H)	C(CCHN)(CCHO)(COO)(H)	C(CCHO)(CCH)(H)	113.8980	1.779	2	113.8980	3.165	2	113.3405	1.615	4	113.1127	1.150	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(OH)(H)	C(CCHO)(CHHO)(NHS)(H)	C(CCHO)(CCH)(H)	C(CCHN)(CCH)(OH)(H)	C(CCHO)(CHHO)(NHS)(H)	C(CCHO)(CCH)(H)	113.0320	0.000	1	113.0320	0.000	1	113.0320	0.000	1	113.1127	1.150	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(OH)(H)	C(CCHO)(CH3)(COO)(H)	C(CCHH)(CCHO)(O)	C(CCCH)(CCO)(OH)(H)	C(CCHO)(CH3)(COO)(H)	C(CCHH)(CCHO)(O)	108.0410	0.000	1	108.0410	0.000	1	108.0410	0.000	1	108.0410	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(OC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHO)(CH3)(CCH)	114.5110	0.000	1	114.5110	0.000	1	113.4522	1.183	4	113.4522	1.183	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(OH)(H)	C(CCHH)(CCHO)(CSeN)(H)	C(CCHO)(CH3)(CHH)	C(CCCH)(CCC)(OH)(H)	C(CCHH)(CCHO)(CSeN)(H)	C(CCHO)(CH3)(CHH)	111.9290	0.000	1	111.9290	0.000	1	113.4522	1.183	4	113.4522	1.183	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(OH)(H)	C(CCHO)(CH3)(CCO)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CCHO)(CH3)(CCO)(H)	C(CCHO)(CH3)(CCH)	113.6630	0.000	1	113.6630	0.000	1	113.4522	1.183	4	113.4522	1.183	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(OSi)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHO)(CHH)	C(CCCH)(CCC)(OSi)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHO)(CHH)	113.7060	0.000	1	113.7060	0.000	1	113.4522	1.183	4	113.4522	1.183	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:2:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(OC)(H)	C(CCCO)(CCHO)(COO)(OSi)	C(CCHO)(OC)(O)	C(CCCO)(COO)(OC)(H)	C(CCCO)(CCHO)(COO)(OSi)	C(CCHO)(OC)(O)	113.6310	0.000	1	113.6310	0.000	1	112.7115	1.691	2	112.7115	1.691	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:3:2:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(OH)(H)	C(CCCO)(CCHO)(COO)(OSi)	C(CCHO)(OC)(O)	C(CCCO)(COO)(OH)(H)	C(CCCO)(CCHO)(COO)(OSi)	C(CCHO)(OC)(O)	111.7920	0.000	1	111.7920	0.000	1	112.7115	1.691	2	112.7115	1.691	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	3:4:1:	C-4:C-3:N-2:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(NC)(H)	C(CCHN)(CH3)2(H)	C(NC[5]H)(CCHN)(O)	C(CCCH)(CNO)(NC)(H)	C(CCHN)(CH3)2(H)	C(NC[5]H)(CCHN)(O)	109.4470	0.000	1	109.4470	0.000	1	110.4140	1.870	2	112.6000	8.395	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	3:4:1:	C-4:C-3:N-2:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(NC)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]C)(CCHN)(O)	C(CCCH)(CNO)(NC)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]C)(CCHN)(O)	111.3810	0.000	1	111.3810	0.000	1	110.4140	1.870	2	112.6000	8.395	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-3:C-4:H-1:	C(CCCH)(CCH)(OH)(H)	C(CCHO)2(CH3)(H)	C(CC[6a]H)(CCHO)(H)	C(CCCH)(CCH)(OH)(H)	C(CCHO)2(CH3)(H)	C(CC[6a]H)(CCHO)(H)	116.2350	0.000	1	116.2350	0.000	1	116.2350	0.000	1	112.6000	8.395	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-3:C-4:I-1:	C(CCCH)(CCI)(OH)(H)	C(CC[6a]HH)(CCHO)(CHHO)(H)	C(CC[6a]I)(CCHO)(I)	C(CCCH)(CCI)(OH)(H)	C(CC[6a]HH)(CCHO)(CHHO)(H)	C(CC[6a]I)(CCHO)(I)	113.3370	0.000	1	113.3370	0.000	1	113.3370	0.000	1	112.6000	8.395	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	3:4:4:	C-4:C-3:O-2:H-1:	C[3]-4:C-4:C-4:H-1:	C-3:C-4:C-4:	C(CC[3]CH)(CCC)(OC)(H)	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C(CC[5a]H)(CCHO)(CH3)	C(CC[3]CH)(CCC)(OC)(H)	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C(CC[5a]H)(CCHO)(CH3)	112.2370	0.000	1	112.2370	0.000	1	112.2370	0.000	1	112.2370	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:1:1:	C-4:C-3:N-2:H-1:	C-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CCCH)(COO)(NC)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(O)2	C(CCCH)(COO)(NC)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(O)2	112.3760	0.000	1	112.3760	0.000	1	112.0107	0.255	3	112.0107	0.255	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:1:1:	C-4:C-3:N-2:H-1:	C-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CCCH)(COO)(NC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(O)2	C(CCCH)(COO)(NC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(O)2	111.8280	0.556	2	111.8280	0.309	2	112.0107	0.255	3	112.0107	0.255	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:C-4:C-4:H-1:	C-4:N-2:O-1:	C(CCCH)(CNO)(NS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NN)(O)	C(CCCH)(CNO)(NS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NN)(O)	109.6320	0.000	1	109.6320	0.000	1	109.6320	0.000	1	111.2003	2.068	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	112.4570	0.000	1	112.4570	0.000	1	112.4570	0.000	1	111.2003	2.068	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-2:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]CH)(COO)(NC)(H)	C(C[5]C[5]2Fe)(CCHN)(CHHN)(H)	C(CCHN)(OC)(O)	C(CC[5]CH)(COO)(NC)(H)	C(C[5]C[5]2Fe)(CCHN)(CHHN)(H)	C(CCHN)(OC)(O)	111.5120	0.000	1	111.5120	0.000	1	111.5120	0.000	1	111.2003	2.068	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-2:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	110.7320	0.000	1	110.7320	0.000	1	110.1695	0.633	2	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-2:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NHN)(O)	C(CCCH)(CNO)(NS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NHN)(O)	109.6070	0.000	1	109.6070	0.000	1	110.1695	0.633	2	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(OC)(H)	C(CCCH)(CCHO)2(H)	C(CCHO)(CCC)(H)	C(CCCH)(CCH)(OC)(H)	C(CCCH)(CCHO)2(H)	C(CCHO)(CCC)(H)	111.9435	1.760	2	111.9435	3.098	2	113.0383	4.475	28	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(OC)(H)	C(CCHH)(CCHO)(CH3)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OC)(H)	C(CCHH)(CCHO)(CH3)(H)	C(CCHO)(CCH)(H)	111.6255	0.641	2	111.6255	0.411	2	113.0383	4.475	28	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(OC)(H)	C(CCHO)2(CH3)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OC)(H)	C(CCHO)2(CH3)(H)	C(CCHO)(CCH)(H)	112.8560	0.000	1	112.8560	0.000	1	113.0383	4.475	28	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(OC)(H)	C(CCHO)2(CH3)(H)	C(CCHO)(CHO)(H)	C(CCCH)(CCH)(OC)(H)	C(CCHO)2(CH3)(H)	C(CCHO)(CHO)(H)	113.5219	2.454	11	113.5219	6.021	11	113.0383	4.475	28	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(OH)(H)	C(CCHH)(CCHO)(CH3)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OH)(H)	C(CCHH)(CCHO)(CH3)(H)	C(CCHO)(CCH)(H)	111.2875	0.904	4	111.2875	0.817	4	113.0383	4.475	28	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(OH)(H)	C(CCHO)(CH3)2(H)	C(CCHO)(CClN)(H)	C(CCCH)(CCH)(OH)(H)	C(CCHO)(CH3)2(H)	C(CCHO)(CClN)(H)	112.6240	0.120	2	112.6240	0.014	2	113.0383	4.475	28	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(OH)(H)	C(CCHO)2(CH3)(H)	C(CCHO)(CCS)(H)	C(CCCH)(CCH)(OH)(H)	C(CCHO)2(CH3)(H)	C(CCHO)(CCS)(H)	114.8370	2.394	4	114.8370	5.732	4	113.0383	4.475	28	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(OSi)(H)	C(CCHO)2(CH3)(H)	C(CCHO)(CCS)(H)	C(CCCH)(CCH)(OSi)(H)	C(CCHO)2(CH3)(H)	C(CCHO)(CCS)(H)	113.2955	1.665	2	113.2955	2.773	2	113.0383	4.475	28	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(OC)(H)	C(CCHO)(CH3)2(H)	C(CCHO)(NCC)(O)	C(CCCH)(CNO)(OC)(H)	C(CCHO)(CH3)2(H)	C(CCHO)(NCC)(O)	113.4180	0.000	1	113.4180	0.000	1	111.9854	1.743	7	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(OC)(H)	C(CCHO)(CH3)2(H)	C(CCHO)(NCH)(O)	C(CCCH)(CNO)(OC)(H)	C(CCHO)(CH3)2(H)	C(CCHO)(NCH)(O)	112.1295	0.984	4	112.1295	0.968	4	111.9854	1.743	7	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(OH)(H)	C(CCHO)(CH3)2(H)	C(CCHO)(NCC)(O)	C(CCCH)(CNO)(OH)(H)	C(CCHO)(CH3)2(H)	C(CCHO)(NCC)(O)	112.2850	0.000	1	112.2850	0.000	1	111.9854	1.743	7	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(ON)(H)	C(CCHO)(CH3)2(H)	C(CCHO)(NHO)(O)	C(CCCH)(CNO)(ON)(H)	C(CCHO)(CH3)2(H)	C(CCHO)(NHO)(O)	109.6770	0.000	1	109.6770	0.000	1	111.9854	1.743	7	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:1:	C-4:C-3:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[5]CH)(CCO)(OC)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C(CCHO)(CCC)(O)	C(CC[5]CH)(CCO)(OC)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C(CCHO)(CCC)(O)	111.5680	0.000	1	111.5680	0.000	1	111.5680	0.000	1	112.6547	4.127	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:3:3:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:N-3:	C(CCCH)(CCN)(OSi)(H)	C(CCHO)(CH3)2(H)	C(CCHO)(CHH)(NOO)	C(CCCH)(CCN)(OSi)(H)	C(CCHO)(CH3)2(H)	C(CCHO)(CHH)(NOO)	112.4130	0.000	1	112.4130	0.000	1	112.4130	0.000	1	112.4130	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(OH)(H)	C(CCHO)(CHHO)(CH3)(H)	C(CC[6a]HH)(CCHO)(O)	C(CCCH)(CCO)(OH)(H)	C(CCHO)(CHHO)(CH3)(H)	C(CC[6a]HH)(CCHO)(O)	113.8240	0.000	1	113.8240	0.000	1	113.8240	0.000	1	113.8240	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(OC)(H)	C(CCHH)(CCHO)(CH3)(H)	C(CCHH)(CCHO)(CHH)	C(CCCH)(CCC)(OC)(H)	C(CCHH)(CCHO)(CH3)(H)	C(CCHH)(CCHO)(CHH)	115.1790	3.417	2	115.1790	11.674	2	115.1764	3.650	5	115.1764	3.650	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(OC)(H)	C(CCHH)(CCHO)(CH3)(H)	C(CCHO)(CH3)(CHH)	C(CCCH)(CCC)(OC)(H)	C(CCHH)(CCHO)(CH3)(H)	C(CCHO)(CH3)(CHH)	114.6410	0.000	1	114.6410	0.000	1	115.1764	3.650	5	115.1764	3.650	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(OH)(H)	C(CCCH)(CCHO)(CH3)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CCCH)(CCHO)(CH3)(H)	C(CCHO)(CH3)(CCH)	114.3240	0.000	1	114.3240	0.000	1	115.1764	3.650	5	115.1764	3.650	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:1:	4:4:3:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(OH)(H)	C(CCHO)2(CH3)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CCHO)2(CH3)(H)	C(CCHO)(CH3)(CCH)	116.5590	0.000	1	116.5590	0.000	1	115.1764	3.650	5	115.1764	3.650	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:2:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:C-2:	C-3:C-4:H-1:	C(CC3)(CCH)(OH)(H)	C(CCHO)(CH3)2(CC)	C(CC[6a]H)(CCHO)(H)	C(CC3)(CCH)(OH)(H)	C(CCHO)(CH3)2(CC)	C(CC[6a]H)(CCHO)(H)	112.1675	0.165	2	112.1675	0.027	2	112.1675	0.027	2	112.1675	0.027	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:2:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(NC)(H)	C(CCHN)(CH3)2(OH)	C(CCHN)(OC)(O)	C(CCCO)(COO)(NC)(H)	C(CCHN)(CH3)2(OH)	C(CCHN)(OC)(O)	112.1720	0.000	1	112.1720	0.000	1	112.1720	0.000	1	112.7490	0.666	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:2:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(OH)(H)	C(CCHO)(CHHO)(CF3)(OH)	C(CCHO)(OC)(O)	C(CCCO)(COO)(OH)(H)	C(CCHO)(CHHO)(CF3)(OH)	C(CCHO)(OC)(O)	113.3260	0.000	1	113.3260	0.000	1	113.3260	0.000	1	112.7490	0.666	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:2:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CCCO)(CCH)(OC)(H)	C(CCHH)(CCHO)(CH3)(OH)	C(CCHO)(CCH)(H)	C(CCCO)(CCH)(OC)(H)	C(CCHH)(CCHO)(CH3)(OH)	C(CCHO)(CCH)(H)	114.6000	0.000	1	114.6000	0.000	1	113.5285	2.296	2	113.5285	2.296	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:2:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CCCO)(CCH)(OH)(H)	C(CCHO)2(CH3)(OSi)	C(CCHO)(CHH)(H)	C(CCCO)(CCH)(OH)(H)	C(CCHO)2(CH3)(OSi)	C(CCHO)(CHH)(H)	112.4570	0.000	1	112.4570	0.000	1	113.5285	2.296	2	113.5285	2.296	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:2:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:O-2:	C-4:C-4:O-1:	C(CCCO)(CCO)(OH)(H)	C(CCHO)(CH3)2(OH)	C(CCHH)(CCHO)(O)	C(CCCO)(CCO)(OH)(H)	C(CCHO)(CH3)2(OH)	C(CCHH)(CCHO)(O)	116.7990	0.000	1	116.7990	0.000	1	116.7990	0.000	1	116.7990	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:3:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:N-3:	C-4:C-3:H-1:	C(CCCN)(CCH)(OC)(H)	C(CCCH)(CCHO)(CH3)(NHS)	C(CCHO)(CHH)(H)	C(CCCN)(CCH)(OC)(H)	C(CCCH)(CCHO)(CH3)(NHS)	C(CCHO)(CHH)(H)	114.0300	0.000	1	114.0300	0.000	1	114.0300	0.000	1	114.0300	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:4:	3:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:C-4:	C-3:C-4:H-1:	C(CC3)(CCH)(OC)(H)	C(CCHH)(CCHO)(CH3)2	C(CC[6]H)(CCHO)(H)	C(CC3)(CCH)(OC)(H)	C(CCHH)(CCHO)(CH3)2	C(CC[6]H)(CCHO)(H)	114.6420	0.000	1	114.6420	0.000	1	114.6420	0.000	1	114.6420	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:4:	4:2:1:	C-4:C-3:N-2:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(CC3)(COO)(NC)(H)	C(CCHH)(CCHN)(CF3)(CH3)	C(CCHN)(OC)(O)	C(CC3)(COO)(NC)(H)	C(CCHH)(CCHN)(CF3)(CH3)	C(CCHN)(OC)(O)	114.7720	0.000	1	114.7720	0.000	1	114.7720	0.000	1	114.1070	0.336	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:4:	4:2:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(CC3)(COO)(OH)(H)	C(CCHO)(CH3)3	C(CCHO)(OH)(O)	C(CC3)(COO)(OH)(H)	C(CCHO)(CH3)3	C(CCHO)(OH)(O)	113.7745	0.090	2	113.7745	0.008	2	113.7745	0.008	2	114.1070	0.336	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:4:	4:3:1:	C-4:C-3:N-2:H-1:	C-4:C-4:C-4:C-4:	C-4:N-3:O-1:	C(CC3)(CNO)(NC)(H)	C(CCHN)(CH3)3	C(CCHN)(NCC)(O)	C(CC3)(CNO)(NC)(H)	C(CCHN)(CH3)3	C(CCHN)(NCC)(O)	113.1800	0.000	1	113.1800	0.000	1	113.1800	0.000	1	114.2870	2.451	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:4:	4:3:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CC3)(CCH)(OC)(H)	C(CCHO)(CH3)3	C(CCHO)(CCH)(H)	C(CC3)(CCH)(OC)(H)	C(CCHO)(CH3)3	C(CCHO)(CCH)(H)	115.3940	0.000	1	115.3940	0.000	1	115.3940	0.000	1	114.2870	2.451	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:4:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC3)(CCO)(OC)(H)	C(CCHH)(CCHO)(CH3)2	C(CCFF)(CCHO)(O)	C(CC3)(CCO)(OC)(H)	C(CCHH)(CCHO)(CH3)2	C(CCFF)(CCHO)(O)	116.0405	0.600	2	116.0405	0.360	2	115.1633	2.488	3	115.1633	2.488	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:1:	4:4:4:4:	4:4:1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC3)(CCO)(OC)(H)	C(CCHO)(CH3)3	C(CCHH)(CCHO)(O)	C(CC3)(CCO)(OC)(H)	C(CCHO)(CH3)3	C(CCHH)(CCHO)(O)	113.4090	0.000	1	113.4090	0.000	1	115.1633	2.488	3	115.1633	2.488	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:2:	3:4:1:1:	4:2:1:	C-4:C-3:C-2:O-2:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(CC)(OH)	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CCCO)(OC)(O)	C(CC[5a]HH)(COO)(CC)(OH)	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CCCO)(OC)(O)	110.0910	0.000	1	110.0910	0.000	1	110.0910	0.000	1	110.0910	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:2:	3:4:1:1:	4:3:1:	C-4:C-3:C-2:O-2:	C[6a]-3:C-4:Br-1:H-1:	C-4:N-3:O-1:	C(CC[6a]BrH)(CNO)(CN)(OH)	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C(CCCO)(NHH)(O)	C(CC[6a]BrH)(CNO)(CN)(OH)	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C(CCCO)(NHH)(O)	105.8650	0.000	1	105.8650	0.000	1	105.8650	0.000	1	106.3405	0.452	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:2:	3:4:1:1:	4:3:1:	C-4:C-3:O-2:O-2:	C[6a]-3:C-4:Cl-1:H-1:	C-4:N-3:O-1:	C(CC[6a]ClH)(CNO)(OH)2	C(C[6a]C[6a]2)(CCOO)(Cl)(H)	C(CCOO)(NHH)(O)	C(CC[6a]ClH)(CNO)(OH)2	C(C[6a]C[6a]2)(CCOO)(Cl)(H)	C(CCOO)(NHH)(O)	106.8160	0.000	1	106.8160	0.000	1	106.8160	0.000	1	106.3405	0.452	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:2:	3:4:3:1:	4:2:1:	C-4:C-3:C-2:O-2:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(CN)(OC)	C(C[6a]C[6a]2)(CCCO)(NCH)(H)	C(CCCO)(OC)(O)	C(CC[6a]HN)(COO)(CN)(OC)	C(C[6a]C[6a]2)(CCCO)(NCH)(H)	C(CCCO)(OC)(O)	107.8710	0.000	1	107.8710	0.000	1	107.8710	0.000	1	107.8710	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:2:	4:1:1:1:	3:4:1:	C-4:C-3:C-2:N-2:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(CN)(NC)	C(CCCN)(H)3	C(NC[6a]C)(CCCN)(O)	C(CH3)(CNO)(CN)(NC)	C(CCCN)(H)3	C(NC[6a]C)(CCCN)(O)	110.3870	0.000	1	110.3870	0.000	1	110.3870	0.000	1	110.3870	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:2:	4:1:1:1:	4:2:1:	C-4:C-3:C-2:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CF3)(COO)(CC)(OH)	C(CCCO)(F)3	C(CCCO)(OH)(O)	C(CF3)(COO)(CC)(OH)	C(CCCO)(F)3	C(CCCO)(OH)(O)	107.8340	0.000	1	107.8340	0.000	1	107.8340	0.000	1	107.8340	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:2:	4:1:1:1:	4:3:1:	C-4:C-3:O-2:O-2:	C-4:F-1:F-1:F-1:	C-4:C-3:H-1:	C(CF3)(CCH)(OH)2	C(CCOO)(F)3	C(CCOO)(CHS)(H)	C(CF3)(CCH)(OH)2	C(CCOO)(F)3	C(CCOO)(CHS)(H)	110.0240	0.000	1	110.0240	0.000	1	110.0240	0.000	1	110.0240	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:2:2:	4:4:1:1:	4:2:1:	C-4:C-3:C-2:O-2:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(CN)(OC)	C(CC[6a]HH)(CCCO)(H)2	C(CCCO)(OH)(O)	C(CCHH)(COO)(CN)(OC)	C(CC[6a]HH)(CCCO)(H)2	C(CCCO)(OH)(O)	109.3640	0.000	1	109.3640	0.000	1	109.3640	0.000	1	109.3640	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	2:4:4:2:	4:2:1:	C-4:C-3:N-3:H-1:	O-2:C-4:C-4:C-2:	C-4:O-2:O-1:	C(CCCO)(COO)(NHS)(H)	C(OC[6a])(CCHN)(CH3)(CC)	C(CCHN)(OC)(O)	C(CCCO)(COO)(NHS)(H)	C(OC[6a])(CCHN)(CH3)(CC)	C(CCHN)(OC)(O)	113.1950	0.000	1	113.1950	0.000	1	113.1950	0.000	1	113.1950	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	2:4:4:2:	4:3:1:	C-4:C-3:N-3:H-1:	O-2:C-4:C-4:C-2:	C-4:N-3:O-1:	C(CCCO)(CNO)(NHS)(H)	C(OC[6a])(CCHN)(CH3)(CC)	C(CCHN)(NCH)(O)	C(CCCO)(CNO)(NHS)(H)	C(OC[6a])(CCHN)(CH3)(CC)	C(CCHN)(NCH)(O)	110.4980	0.000	1	110.4980	0.000	1	110.4980	0.000	1	110.4980	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:2:4:1:	2:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:S-2:C-4:H-1:	S-2:C-4:O-1:	C(CC[6a]HS)(COS)(NCH)(H)	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	C(SC[6a])(CCHN)(O)	C(CC[6a]HS)(COS)(NCH)(H)	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	C(SC[6a])(CCHN)(O)	108.6190	0.000	1	108.6190	0.000	1	108.6190	0.000	1	108.6190	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:2:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	109.6990	0.000	1	109.6990	0.000	1	109.6990	0.000	1	110.3650	0.887	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:2:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:S-2:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]HS)(CNO)(COO)(H)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(NC[6a]S)(CCCH)(O)	C(CC[6a]HS)(CNO)(COO)(H)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(NC[6a]S)(CCCH)(O)	111.0310	0.000	1	111.0310	0.000	1	111.0310	0.000	1	110.3650	0.887	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:2:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:S-2:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HS)(CNO)(COO)(H)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]HS)(CNO)(COO)(H)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CCCH)(OC)(O)	110.9250	0.000	1	110.9250	0.000	1	110.9250	0.000	1	110.9250	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:2:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:O-2:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]HO)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(OC[6a])(CCHN)(H)	C(CCHN)(NCH)(O)	C(CC[6a]HO)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(OC[6a])(CCHN)(H)	C(CCHN)(NCH)(O)	115.3510	0.955	2	115.3510	0.911	2	115.3510	0.911	2	115.3510	0.911	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:2:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:S-2:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CCCH)(CH3)(O)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CCCH)(CH3)(O)	112.1300	0.000	1	112.1300	0.000	1	112.1300	0.000	1	112.1300	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:3:4:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(CC[6a]3)(CCO)2(H)	C(C[6a]C[6a]2)3(CCCH)	C(CCCH)(CH3)(O)	C(CC[6a]3)(CCO)2(H)	C(C[6a]C[6a]2)3(CCCH)	C(CCCH)(CH3)(O)	116.8425	0.530	2	116.8425	0.281	2	116.8425	0.281	2	116.8425	0.281	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[5]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]C[5]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	109.6180	1.192	2	109.6180	1.421	2	109.6180	1.421	2	110.6090	2.618	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	112.2835	0.301	2	112.2835	0.090	2	111.8090	0.721	3	110.6090	2.618	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]2H)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	110.8600	0.000	1	110.8600	0.000	1	111.8090	0.721	3	110.6090	2.618	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]2H)(CCO)(CNO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]2H)(CCO)(CNO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(NC[6a]H)(CCCH)(O)	108.8890	0.000	1	108.8890	0.000	1	108.8890	0.000	1	110.6090	2.618	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	3:4:1:	C-4:C[6a]-3:C-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	112.4230	0.000	1	112.4230	0.000	1	110.6600	6.216	2	110.6090	2.618	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	3:4:1:	C-4:C[6a]-3:C-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	108.8970	0.000	1	108.8970	0.000	1	110.6600	6.216	2	110.6090	2.618	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:1:1:	C-4:C-3:C-3:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C-4:O-1:O-1:	C(CC[5]2H)(COO)2(H)	C(C[5]N[5]2)2(CCCH)(H)	C(CCCH)(O)2	C(CC[5]2H)(COO)2(H)	C(C[5]N[5]2)2(CCCH)(H)	C(CCCH)(O)2	111.4775	1.012	2	111.4775	1.024	2	111.4775	1.024	2	111.4775	1.024	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]C[5]H)(COO)2(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]C[5]H)(COO)2(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	109.2345	2.388	2	109.2345	5.702	2	109.2345	5.702	2	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]CH)(COO)2(H)	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[5a]CH)(COO)2(H)	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	C(CCCH)(OC)(O)	109.6630	0.368	2	109.6630	0.135	2	110.9068	6.809	4	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]CH)(COO)2(H)	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[5a]CH)(COO)2(H)	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	C(CCCH)(OC)(O)	112.1505	3.755	2	112.1505	14.103	2	110.9068	6.809	4	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]2H)(COO)2(H)	C(C[5a]N[5a]2)2(CCCH)(H)	C(CCCH)(OCu)(O)	C(CC[5a]2H)(COO)2(H)	C(C[5a]N[5a]2)2(CCCH)(H)	C(CCCH)(OCu)(O)	114.9005	0.732	2	114.9005	0.536	2	114.9005	0.536	2	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]C[6a]H)(COO)2(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	111.0105	0.704	2	111.0105	0.495	2	111.8004	4.881	12	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]C[6a]H)(COO)2(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	110.6532	2.188	4	110.6532	4.787	4	111.8004	4.881	12	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]C[6a]H)(COO)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(CCCH)(H)	C(CCCH)(OC)(O)	113.2332	1.241	4	113.2332	1.540	4	111.8004	4.881	12	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]C[6a]H)(COO)2(H)	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(H)	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	112.0190	4.404	2	112.0190	19.394	2	111.8004	4.881	12	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]2H)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CCCH)(OH)(O)	C(CC[6a]2H)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CCCH)(OH)(O)	110.7840	0.000	1	110.7840	0.000	1	110.7840	0.000	1	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:N-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)2(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]HN)(COO)2(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CCCH)(OC)(O)	112.0480	2.249	4	112.0480	5.056	4	112.0480	5.056	4	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]N[6]H)(COO)2(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]N[6]H)(COO)2(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCCH)(H)	C(CCCH)(OC)(O)	109.4925	1.828	2	109.4925	3.341	2	109.4925	3.341	2	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	111.2023	0.861	3	111.2023	0.741	3	111.2023	0.741	3	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]N[5a]H)(COO)2(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]N[5a]H)(COO)2(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	110.2260	1.293	6	110.2260	1.672	6	110.2260	1.672	6	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-3:C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NCH)(H)	C(CC[6a]O)2(CCHN)(H)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	C(CC[6a]O)2(CCHN)(H)	C(CCHN)(OC)(O)	109.2200	0.000	1	109.2200	0.000	1	109.2200	0.000	1	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]C[6a]H)(COO)(NHN)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CCHN)(OC)(O)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CCHN)(OC)(O)	109.7755	0.180	2	109.7755	0.033	2	109.7755	0.033	2	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]2H)(COO)(NCH)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NCH)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(OC)(O)	110.3540	0.000	1	110.3540	0.000	1	110.7768	9.382	4	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]2H)(COO)(NCH)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(OH)(O)	C(CC[6a]2H)(COO)(NCH)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(OH)(O)	113.0380	0.966	2	113.0380	0.933	2	110.7768	9.382	4	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]2H)(COO)(NHH)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NHH)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(OC)(O)	106.6770	0.000	1	106.6770	0.000	1	110.7768	9.382	4	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:C[6a]-3:C-3:H-1:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]CH)(OC)(O)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]CH)(OC)(O)	110.6987	0.483	3	110.6987	0.233	3	110.6987	0.233	3	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]C[6a]H)(NNiC)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CCHN)(ONi)(O)	C(CC[5a]C[6a]H)(NNiC)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CCHN)(ONi)(O)	111.9320	0.000	1	111.9320	0.000	1	111.9320	0.000	1	111.1134	4.377	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	N[5]-3:C-3:C-4:H-1:	C-4:C-3:H-1:	C(CN[5]CH)(CCH)2(H)	C(N[5]C[5]2)(CN[5]O)(CCCH)(H)	C(CCCH)(CCH)(H)	C(CN[5]CH)(CCH)2(H)	C(N[5]C[5]2)(CN[5]O)(CCCH)(H)	C(CCCH)(CCH)(H)	112.9200	1.219	2	112.9200	1.486	2	112.9200	1.486	2	111.2675	7.951	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]2H)(CNO)(NCH)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(NCH)(O)	C(CC[6a]2H)(CNO)(NCH)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(NCH)(O)	108.1630	0.000	1	108.1630	0.000	1	108.1630	0.000	1	111.2675	7.951	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:3:1:	C-4:C[6a]-3:C-3:H-1:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]CH)(CHH)(H)	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]CH)(CHH)(H)	109.2565	0.691	2	109.2565	0.477	2	109.2565	0.477	2	111.2675	7.951	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:3:1:	C-4:N[5]-3:C-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:O-1:	C(CC[5a]C[6a]H)(N[5]C[5]2)(CNO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN[5]CH)(H)	C(CN[5]CH)(NC[6a]H)(O)	C(CC[5a]C[6a]H)(N[5]C[5]2)(CNO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN[5]CH)(H)	C(CN[5]CH)(NC[6a]H)(O)	115.0890	0.000	1	115.0890	0.000	1	115.0890	0.000	1	111.2675	7.951	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:3:3:	C-4:C-3:C-3:H-1:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(CCH)(COO)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(CCH)(COO)	115.7000	0.000	1	115.7000	0.000	1	115.7000	0.000	1	115.7000	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[5a]C[6a]H)(CCO)2(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(CH3)(O)	C(CC[5a]C[6a]H)(CCO)2(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(CH3)(O)	111.1130	1.360	2	111.1130	1.851	2	111.1130	1.851	2	110.9210	0.682	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]2H)(CCO)(CNO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CCCH)(CH3)(O)	C(CC[6a]2H)(CCO)(CNO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CCCH)(CH3)(O)	110.5770	0.000	1	110.5770	0.000	1	110.7290	0.046	2	110.9210	0.682	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[3x6]HH)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[3x6]HH)(CCCH)(O)	110.8810	0.000	1	110.8810	0.000	1	110.7290	0.046	2	110.9210	0.682	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:1:	4:4:3:	C-4:C-3:C-3:H-1:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-3:	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(CH3)(CCC)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(CH3)(CCC)	111.2945	1.416	2	111.2945	2.006	2	111.2945	2.006	2	111.2945	2.006	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:3:4:4:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:O-2:O-1:	C(CC[6a]2C)(COO)2(H)	C(C[6a]C[6a]2)2(CCCH)(CF3)	C(CCCH)(OC)(O)	C(CC[6a]2C)(COO)2(H)	C(C[6a]C[6a]2)2(CCCH)(CF3)	C(CCCH)(OC)(O)	113.6630	2.728	2	113.6630	7.442	2	113.6630	7.442	2	113.6630	7.442	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	2:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[6a]HH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(OC[6])(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(OC[6])(CCCH)(O)	110.4920	0.000	1	110.4920	0.000	1	110.4920	0.000	1	108.3400	2.230	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	2:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(OC[5])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(OC[5])(CCHN)(O)	107.4810	1.076	6	107.4810	1.158	6	108.1207	2.412	9	108.3400	2.230	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	2:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(OC[6a])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(OC[6a])(CCHN)(O)	110.3015	1.122	2	110.3015	1.259	2	108.1207	2.412	9	108.3400	2.230	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	2:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(ON[5])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(ON[5])(CCHN)(O)	107.5970	0.000	1	107.5970	0.000	1	108.1207	2.412	9	108.3400	2.230	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	2:4:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(OC[6])(CCHN)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(OC[6])(CCHN)(O)	108.2510	0.400	2	108.2510	0.160	2	108.2510	0.160	2	108.3400	2.230	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[5a]HH)(CCC)(CCH)(H)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[3,5]H)(CCCH)(H)	C(CC[5a]HH)(CCC)(CCH)(H)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[3,5]H)(CCCH)(H)	108.9810	0.000	1	108.9810	0.000	1	108.9810	0.000	1	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	109.7430	0.000	1	109.7430	0.000	1	109.7430	0.000	1	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[5a]HH)(CNO)2(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(NC[6a]C)(CCCH)(O)	C(CC[5a]HH)(CNO)2(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(NC[6a]C)(CCCH)(O)	111.8292	0.763	10	111.8292	0.581	10	111.8292	0.581	10	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(N[5]C[5]2)(CCCH)(O)	109.8500	1.413	2	109.8500	1.996	2	109.8500	1.996	2	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]C)(CCCH)(H)	C(CC[6a]HH)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]C)(CCCH)(H)	113.7600	0.000	1	113.7600	0.000	1	113.7600	0.000	1	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	109.0880	0.000	1	109.0880	0.000	1	109.8224	2.077	5	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	110.0060	1.595	4	110.0060	2.545	4	109.8224	2.077	5	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(N[5]C[5,5,6]S[5])(CCCH)(O)	108.1100	0.000	1	108.1100	0.000	1	108.4720	0.262	2	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HH)(CN[5]O)(CHN)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CC[6a]HH)(CN[5]O)(CHN)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(N[5]C[5,5,6]S[5])(CCCH)(O)	108.8340	0.000	1	108.8340	0.000	1	108.4720	0.262	2	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CC[5,6]H)(CCHN)(H)2	C(NC[5,6]C)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	C(CC[5,6]H)(CCHN)(H)2	C(NC[5,6]C)(CCHN)(O)	111.0160	0.000	1	111.0160	0.000	1	111.0160	0.000	1	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[5a]HH)(CN[5]O)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CC[5a]HH)(CN[5]O)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	109.3425	0.148	2	109.3425	0.022	2	109.3425	0.022	2	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(Br)(H)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(Br)(H)	C(C[6a]C[6a]2)(CCHN)(O)	109.8200	0.000	1	109.8200	0.000	1	109.8200	0.000	1	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]H)(CCHN)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]H)(CCHN)(H)	110.7225	0.500	2	110.7225	0.250	2	110.7225	0.250	2	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]H)(CCHN)(O)	110.5683	0.886	3	110.5683	0.785	3	109.2612	3.737	39	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[5]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[5]H)(CCHN)(O)	110.3020	0.000	1	110.3020	0.000	1	109.2612	3.737	39	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6]H)(CCHN)(O)	109.1601	1.529	16	109.1601	2.336	16	109.2612	3.737	39	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]H)(CCHN)(O)	111.6382	1.090	6	111.6382	1.188	6	109.2612	3.737	39	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CNO)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]H)(CCHN)(O)	110.4380	0.000	1	110.4380	0.000	1	109.2612	3.737	39	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CNO)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]H)(CCHN)(O)	107.6959	1.607	12	107.6959	2.583	12	109.2612	3.737	39	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5,6]-3:C-4:O-1:	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5,6]C[5,6]2)(CCHN)(O)	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5,6]C[5,6]2)(CCHN)(O)	109.6020	0.000	1	109.6020	0.000	1	109.6020	0.000	1	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HH)(CN[5]O)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	109.1145	0.351	2	109.1145	0.124	2	109.8150	1.440	20	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5]C[5,5]C[5])(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5]C[5,5]C[5])(CCHN)(O)	110.0680	0.895	2	110.0680	0.801	2	109.8150	1.440	20	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5]C[5,6]C[5])(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5]C[5,6]C[5])(CCHN)(O)	109.8930	0.000	1	109.8930	0.000	1	109.8150	1.440	20	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	109.8695	1.344	15	109.8695	1.805	15	109.8150	1.440	20	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(NNiC)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]Ni)(CCHN)(O)	C(CC[6a]HH)(NNiC)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]Ni)(CCHN)(O)	108.2824	1.663	7	108.2824	2.764	7	108.2824	2.764	7	109.7112	3.122	95	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:3:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-3:C-4:C-3:	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[6a]H)(CCCH)(COO)	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[6a]H)(CCCH)(COO)	113.0990	0.000	1	113.0990	0.000	1	113.0990	0.000	1	112.1275	1.888	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	3:4:3:	C-4:C-3:C-3:H-1:	N[6a]-3:C-4:H-1:H-1:	C-3:C-4:C-3:	C(CN[6a]HH)(CCC)(COO)(H)	C(N[6a]C[6a,6a]C[6,6a])(CCCH)(H)2	C(CC[6]H)(CCCH)(COO)	C(CN[6a]HH)(CCC)(COO)(H)	C(N[6a]C[6a,6a]C[6,6a])(CCCH)(H)2	C(CC[6]H)(CCCH)(COO)	111.1560	0.000	1	111.1560	0.000	1	111.1560	0.000	1	112.1275	1.888	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:1:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(O)2	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(O)2	110.2060	0.000	1	110.2060	0.000	1	110.2060	0.000	1	109.1733	7.748	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[5]HH)(COO)(NCH)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(O)2	C(CC[5]HH)(COO)(NCH)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(O)2	109.8107	3.187	3	109.8107	10.157	3	109.8107	10.157	3	109.1733	7.748	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(O)2	C(CC[5a]HH)(COO)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(O)2	108.4410	2.160	8	108.4410	4.667	8	108.4410	4.667	8	109.1733	7.748	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CC[6a]HH)(CHH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(H)2	C(CC[6a]HH)(CHH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(H)2	109.7100	0.000	1	109.7100	0.000	1	109.7100	0.000	1	109.1733	7.748	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	109.1082	3.206	24	109.1082	10.279	24	109.1390	9.874	25	109.1733	7.748	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6a]HH)(COO)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	C(CC[6a]HH)(COO)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	109.8770	0.000	1	109.8770	0.000	1	109.1390	9.874	25	109.1733	7.748	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:1:1:	C-4:N-3:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[5]HH)(NCuC)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(O)2	C(CC[5]HH)(NCuC)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(O)2	110.7895	0.272	2	110.7895	0.074	2	110.7895	0.074	2	109.1733	7.748	40	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCC)(COO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CCHH)(CCC)(COO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(OC)(O)	109.8630	0.000	1	109.8630	0.000	1	109.8630	0.000	1	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)2(H)	C(C[5a]C[5a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[5a]HH)(COO)2(H)	C(C[5a]C[5a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	111.1360	0.523	2	111.1360	0.274	2	111.1360	0.274	2	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-2:H-1:	C(CC[6a]HH)(CN[5]O)(CHN)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NO)(H)	C(CC[6a]HH)(CN[5]O)(CHN)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NO)(H)	109.5360	0.000	1	109.5360	0.000	1	109.5360	0.000	1	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	109.9950	0.000	1	109.9950	0.000	1	111.8443	3.909	17	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CNO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)(CNO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	112.9890	0.000	1	112.9890	0.000	1	111.8443	3.909	17	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	111.6948	1.687	6	111.6948	2.846	6	111.8443	3.909	17	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OCu)(O)	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OCu)(O)	110.5300	1.567	2	110.5300	2.455	2	111.8443	3.909	17	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OH)(O)	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OH)(O)	113.2400	0.000	1	113.2400	0.000	1	111.8443	3.909	17	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OMn)(O)	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OMn)(O)	112.3140	0.443	2	112.3140	0.196	2	111.8443	3.909	17	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OPt)(O)	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OPt)(O)	114.1660	4.228	2	114.1660	17.880	2	111.8443	3.909	17	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)(COO)2(H)	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CCCH)(OC)(O)	110.4700	1.587	2	110.4700	2.518	2	111.8443	3.909	17	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	N[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[6a]HH)(CCC)(COO)(H)	C(N[6a]C[6a,6a]C[6,6a])(CCCH)(H)2	C(CCCH)(OC)(O)	C(CN[6a]HH)(CCC)(COO)(H)	C(N[6a]C[6a,6a]C[6,6a])(CCCH)(H)2	C(CCCH)(OC)(O)	112.3720	0.000	1	112.3720	0.000	1	112.3720	0.000	1	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CN[5]O)(CCHN)(H)2	C(CCHN)(OLi)(O)	C(CCHH)(COO)(NCH)(H)	C(CN[5]O)(CCHN)(H)2	C(CCHN)(OLi)(O)	113.7270	0.000	1	113.7270	0.000	1	111.7085	8.149	2	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NHS)(H)	C(CC[6a]O)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHS)(H)	C(CC[6a]O)(CCHN)(H)2	C(CCHN)(OC)(O)	109.6900	0.000	1	109.6900	0.000	1	111.7085	8.149	2	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(NCH)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NCH)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OC)(O)	110.1210	0.000	1	110.1210	0.000	1	110.5570	20.982	3	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(NHH)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[5]HH)(COO)(NHH)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OH)(O)	115.3400	0.000	1	115.3400	0.000	1	110.5570	20.982	3	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(NHS)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NHS)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OC)(O)	106.2100	0.000	1	106.2100	0.000	1	110.5570	20.982	3	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(NCC)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCC)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OC)(O)	114.8245	4.878	2	114.8245	23.798	2	111.1086	3.987	39	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OC)(O)	110.8450	1.886	25	110.8450	3.556	25	111.1086	3.987	39	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OH)(O)	111.5250	0.871	7	111.5250	0.759	7	111.1086	3.987	39	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCH)(H)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CCHN)(OC)(O)	110.8980	0.968	3	110.8980	0.938	3	111.1086	3.987	39	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(NHH)(H)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NHH)(H)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CCHN)(OH)(O)	109.9630	0.000	1	109.9630	0.000	1	111.1086	3.987	39	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(NHS)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NHS)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OH)(O)	109.1280	0.000	1	109.1280	0.000	1	111.1086	3.987	39	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:Cl-1:H-1:	C-4:O-2:O-1:	C(CC[6a]ClH)(COO)(NHN)(H)	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CCHN)(OC)(O)	C(CC[6a]ClH)(COO)(NHN)(H)	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CCHN)(OC)(O)	113.5910	0.307	2	113.5910	0.094	2	113.5910	0.094	2	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:F-1:H-1:	C-4:O-2:O-1:	C(CC[6a]FH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CCHN)(OC)(O)	C(CC[6a]FH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CCHN)(OC)(O)	107.0958	1.853	5	107.0958	3.433	5	107.0958	3.433	5	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-2:O-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NC)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NC)(O)	109.5035	0.824	2	109.5035	0.679	2	109.5035	0.679	2	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	109.4720	2.835	5	109.4720	8.036	5	110.1932	2.839	179	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OH)(O)	111.5023	2.786	3	111.5023	7.761	3	110.1932	2.839	179	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(CCHN)(H)2	C(CCHN)(OH)(O)	107.9210	0.000	1	107.9210	0.000	1	110.1932	2.839	179	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	110.2044	1.558	121	110.2044	2.427	121	110.1932	2.839	179	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OH)(O)	110.0731	1.679	33	110.0731	2.821	33	110.1932	2.839	179	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OSn)(O)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OSn)(O)	111.6215	0.329	2	111.6215	0.108	2	110.1932	2.839	179	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]N[6a])(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]N[6a])(CCHN)(H)2	C(CCHN)(OC)(O)	115.5720	0.000	1	115.5720	0.000	1	110.1932	2.839	179	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NCO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	110.5400	0.311	2	110.5400	0.097	2	110.1932	2.839	179	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	111.6460	0.353	3	111.6460	0.125	3	110.1932	2.839	179	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	109.5157	0.051	3	109.5157	0.003	3	110.1932	2.839	179	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	110.0500	0.618	2	110.0500	0.382	2	110.1932	2.839	179	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OH)(O)	108.0560	1.899	3	108.0560	3.608	3	110.1932	2.839	179	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:S-2:O-1:	C(CC[6a]HH)(COS)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(SC)(O)	C(CC[6a]HH)(COS)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(SC)(O)	111.9890	0.000	1	111.9890	0.000	1	111.9890	0.000	1	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[5]HH)(COO)(NCH)(H)	C(N[5]C[5]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CN[5]HH)(COO)(NCH)(H)	C(N[5]C[5]2)(CCHN)(H)2	C(CCHN)(OC)(O)	110.9920	0.000	1	110.9920	0.000	1	110.9920	0.000	1	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(NFeC)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OFe)(O)	C(CC[5]HH)(NFeC)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OFe)(O)	111.6850	0.000	1	111.6850	0.000	1	111.6850	0.000	1	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(NC[5]S)(COO)(H)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[5a]HH)(NC[5]S)(COO)(H)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CCHN)(OC)(O)	115.3370	0.000	1	115.3370	0.000	1	110.5830	14.093	4	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(NCuC)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OCu)(O)	C(CC[5a]HH)(NCuC)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OCu)(O)	110.1030	0.000	1	110.1030	0.000	1	110.5830	14.093	4	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(NNiC)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(ONi)(O)	C(CC[5a]HH)(NNiC)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(ONi)(O)	108.4460	3.212	2	108.4460	10.315	2	110.5830	14.093	4	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	109.0400	1.670	2	109.0400	2.790	2	109.8769	2.630	22	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OH)(O)	108.3140	0.000	1	108.3140	0.000	1	109.8769	2.630	22	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NCuC)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OCu)(O)	C(CC[6a]HH)(NCuC)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OCu)(O)	110.8856	2.120	8	110.8856	4.496	8	109.8769	2.630	22	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NNiC)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(ONi)(O)	C(CC[6a]HH)(NNiC)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(ONi)(O)	109.4049	0.988	8	109.4049	0.975	8	109.8769	2.630	22	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NPdC)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(NPdC)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	109.5420	0.000	2	109.5420	0.000	2	109.8769	2.630	22	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NSnC)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OSn)(O)	C(CC[6a]HH)(NSnC)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OSn)(O)	109.4890	0.000	1	109.4890	0.000	1	109.8769	2.630	22	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:O-3:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(OCoH)(COO)(H)	C(C[5]C[5]N[5])(CCHO)(H)2	C(CCHO)(OCo)(O)	C(CC[5]HH)(OCoH)(COO)(H)	C(C[5]C[5]N[5])(CCHO)(H)2	C(CCHO)(OCo)(O)	111.3120	0.000	1	111.3120	0.000	1	111.0425	0.145	2	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:2:1:	C-4:O-3:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(ONiH)(COO)(H)	C(C[5]C[5]N[5])(CCHO)(H)2	C(CCHO)(ONi)(O)	C(CC[5]HH)(ONiH)(COO)(H)	C(C[5]C[5]N[5])(CCHO)(H)2	C(CCHO)(ONi)(O)	110.7730	0.000	1	110.7730	0.000	1	111.0425	0.145	2	110.4082	3.670	285	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[5a]HH)(CCO)(CNO)(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CCCH)(NCC)(O)	C(CC[5a]HH)(CCO)(CNO)(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CCCH)(NCC)(O)	108.7600	0.000	1	108.7600	0.000	1	108.7600	0.000	1	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(CCH)(H)	113.1280	0.000	1	113.1280	0.000	1	111.7620	3.732	2	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(CCF)(H)	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(CCF)(H)	110.3960	0.000	1	110.3960	0.000	1	111.7620	3.732	2	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CCH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCC)(O)	C(CC[6a]HH)(CCH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCC)(O)	111.7410	0.000	1	111.7410	0.000	1	111.0625	1.407	4	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CCO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CCO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCH)(O)	110.6670	0.000	1	110.6670	0.000	1	111.0625	1.407	4	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CNO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCH)(O)	112.2560	0.000	1	112.2560	0.000	1	111.0625	1.407	4	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NNiC)(O)	C(CC[6a]HH)(CNO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NNiC)(O)	109.5860	0.000	1	109.5860	0.000	1	111.0625	1.407	4	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[5a]HH)(CNO)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(NCC)(O)	C(CC[5a]HH)(CNO)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(NCC)(O)	107.0540	0.000	1	107.0540	0.000	1	109.7930	5.053	10	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[5a]HH)(CNO)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CC[5a]HH)(CNO)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(NCH)(O)	109.9990	1.347	3	109.9990	1.814	3	109.7930	5.053	10	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[5a]HH)(CNO)(NCH)(H)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CC[5a]HH)(CNO)(NCH)(H)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CCHN)(NCH)(O)	109.8924	2.808	5	109.8924	7.883	5	109.7930	5.053	10	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[5a]HH)(CNO)(NHH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CC[5a]HH)(CNO)(NHH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(NCH)(O)	111.4170	0.000	1	111.4170	0.000	1	109.7930	5.053	10	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(CCH)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(CCH)(H)	112.3333	1.809	6	112.3333	3.273	6	112.3333	3.273	6	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]HH)(CCO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(CCH)(O)	C(CC[6a]HH)(CCO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(CCH)(O)	112.2010	0.000	1	112.2010	0.000	1	112.2010	0.000	1	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCC)(O)	C(CC[6a]HH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCC)(O)	110.1048	1.218	6	110.1048	1.482	6	110.2781	2.568	157	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	111.7288	1.770	4	111.7288	3.133	4	110.2781	2.568	157	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NHH)(O)	C(CC[6a]HH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NHH)(O)	113.9140	0.000	1	113.9140	0.000	1	110.2781	2.568	157	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(CCHN)(H)2	C(CCHN)(NCH)(O)	108.9850	0.000	1	108.9850	0.000	1	110.2781	2.568	157	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCC)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCC)(O)	110.0973	1.492	8	110.0973	2.225	8	110.2781	2.568	157	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	110.2020	1.632	121	110.2020	2.665	121	110.2781	2.568	157	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NHH)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NHH)(O)	111.9000	1.052	3	111.9000	1.108	3	110.2781	2.568	157	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NHN)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NHN)(O)	109.7470	0.940	2	109.7470	0.884	2	110.2781	2.568	157	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NHO)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NHO)(O)	110.6210	0.000	1	110.6210	0.000	1	110.2781	2.568	157	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	111.9890	0.000	1	111.9890	0.000	1	110.2781	2.568	157	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	109.7298	0.974	6	109.7298	0.949	6	110.2781	2.568	157	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	110.6053	1.104	3	110.6053	1.220	3	110.2781	2.568	157	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:N-3:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[5]HH)(NCuC)(CNO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(NHH)(O)	C(CC[5]HH)(NCuC)(CNO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(NHH)(O)	110.3760	0.000	1	110.3760	0.000	1	110.4415	0.009	2	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:N-3:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[5]HH)(NNiC)(CNO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(NHH)(O)	C(CC[5]HH)(NNiC)(CNO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(NHH)(O)	110.5070	0.000	1	110.5070	0.000	1	110.4415	0.009	2	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(CCH)(H)	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(CCH)(H)	111.9980	0.000	1	111.9980	0.000	1	111.9980	0.000	1	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(NCuC)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCuC)(O)	C(CC[6a]HH)(NCuC)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCuC)(O)	108.1320	0.000	1	108.1320	0.000	1	108.2457	0.543	3	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(NSnC)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NSnN)(O)	C(CC[6a]HH)(NSnC)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NSnN)(O)	108.3025	1.033	2	108.3025	1.067	2	108.2457	0.543	3	110.3313	2.833	187	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:3:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(COO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(CHH)(CHO)	C(CCHH)(CCC)(COO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(CHH)(CHO)	112.7560	0.000	1	112.7560	0.000	1	112.7560	0.000	1	112.7560	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:3:4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-4:	C(CC[6a]HH)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCuC)(CH3)	C(CC[6a]HH)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCuC)(CH3)	108.8915	2.727	2	108.8915	7.438	2	108.8915	7.438	2	108.8915	7.438	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5a]HH)(CCO)(CNO)(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CCCH)(CH3)(O)	C(CC[5a]HH)(CCO)(CNO)(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CCCH)(CH3)(O)	113.6880	0.000	1	113.6880	0.000	1	113.6880	0.000	1	111.5376	2.721	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(CH3)(O)	C(CC[6a]HH)(CCO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(CH3)(O)	111.1980	0.000	1	111.1980	0.000	1	111.2304	2.293	7	111.5376	2.721	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(CH3)(O)	C(CC[6a]HH)(CCO)2(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(CH3)(O)	110.9990	1.670	2	110.9990	2.790	2	111.2304	2.293	7	111.5376	2.721	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)2(H)	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CCCH)(CH3)(O)	C(CC[6a]HH)(CCO)2(H)	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CCCH)(CH3)(O)	111.3543	1.898	4	111.3543	3.601	4	111.2304	2.293	7	111.5376	2.721	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:4:3:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5a]HH)(CCC)(CCH)(H)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCC)(CCH)(H)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CCCH)(CH3)(CHH)	114.0530	0.000	1	114.0530	0.000	1	110.6877	9.462	3	110.6877	9.462	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:1:1:	4:4:3:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CCCH)(CH3)(CHH)	109.0050	1.392	2	109.0050	1.937	2	110.6877	9.462	3	110.6877	9.462	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CC[6a]HO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]H)(CCCH)(H)	112.5645	1.200	2	112.5645	1.440	2	112.5645	1.440	2	110.4342	6.607	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(OSi)(H)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(OSi)(H)	C(C[6a]C[6a]2)(CCHN)(O)	108.3040	0.479	2	108.3040	0.230	2	108.3040	0.230	2	110.4342	6.607	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	110.0075	0.132	2	110.0075	0.017	2	110.1847	0.103	3	109.5435	1.725	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CCO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CCCH)(OC)(O)	110.5390	0.000	1	110.5390	0.000	1	110.1847	0.103	3	109.5435	1.725	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[5a]HO)(COO)(NCH)(H)	C(C[5a]C[5a]S[5a])(CCHN)(OH)(H)	C(CCHN)(OC)(O)	C(CC[5a]HO)(COO)(NCH)(H)	C(C[5a]C[5a]S[5a])(CCHN)(OH)(H)	C(CCHN)(OC)(O)	109.2020	0.000	1	109.2020	0.000	1	109.2020	0.000	1	109.5435	1.725	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(NN)(H)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(NN)(H)	C(CCHN)(OC)(O)	107.1190	0.000	1	107.1190	0.000	1	107.1190	0.000	1	109.5435	1.725	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(OC)(O)	110.5370	0.000	1	110.5370	0.000	1	109.6840	1.939	6	109.5435	1.725	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(OC)(O)	109.3088	1.631	4	109.3088	2.661	4	109.6840	1.939	6	109.5435	1.725	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(COO)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(OC)(O)	110.3320	0.000	1	110.3320	0.000	1	109.6840	1.939	6	109.5435	1.725	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	4:3:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CCO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(NN)(H)	C(CCCH)(NCC)(O)	C(CC[6a]HN)(CCO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(NN)(H)	C(CCCH)(NCC)(O)	107.1090	0.000	1	107.1090	0.000	1	107.1090	0.000	1	110.6597	10.905	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(CHH)(H)	C(CC[6a]HO)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(CHH)(H)	111.2310	0.000	1	111.2310	0.000	1	112.4350	2.899	2	110.6597	10.905	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(CHH)(H)	C(CC[6a]HO)(CCH)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(CHH)(H)	113.6390	0.000	1	113.6390	0.000	1	112.4350	2.899	2	110.6597	10.905	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CCO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(NN)(H)	C(CCCH)(CCHH)(O)	C(CC[6a]HN)(CCO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(NN)(H)	C(CCCH)(CCHH)(O)	116.1280	0.000	1	116.1280	0.000	1	116.1280	0.000	1	113.8900	10.017	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:2:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CCO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CCCH)(CH3)(O)	111.6520	0.000	1	111.6520	0.000	1	111.6520	0.000	1	113.8900	10.017	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	2:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	O-2:C-4:O-1:	C(CC[6a]HN)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(OC[6a])(CCCH)(O)	C(CC[6a]HN)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(OC[6a])(CCCH)(O)	108.1560	0.000	1	108.1560	0.000	1	108.1560	0.000	1	108.1560	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-3:C-4:N-3:H-1:	C-3:C-4:H-1:	C(CCHN)(CCH)(COO)(H)	C(CC[6a]O)(CCCH)(NHS)(H)	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CCH)(COO)(H)	C(CC[6a]O)(CCCH)(NHS)(H)	C(CC[6a]H)(CCCH)(H)	111.5790	0.000	1	111.5790	0.000	1	111.5790	0.000	1	110.4927	3.275	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	111.1020	0.000	1	111.1020	0.000	1	109.8810	1.627	5	110.4927	3.275	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	109.5757	1.244	4	109.5757	1.548	4	109.8810	1.627	5	110.4927	3.275	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-3:C-4:H-1:	C(CC[6a]HN)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HN)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]H)(CCCH)(H)	114.3480	0.000	1	114.3480	0.000	1	114.3480	0.000	1	110.4927	3.275	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCCH)(O)	109.5510	0.040	2	109.5510	0.002	2	109.5510	0.002	2	110.4927	3.275	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	3:4:3:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(CHH)	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(CHH)	112.7790	0.000	1	112.7790	0.000	1	112.7790	0.000	1	112.7790	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:2:1:	C-4:C-3:C-3:F-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)2(F)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CCCF)(OC)(O)	C(CC[6a]CH)(COO)2(F)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CCCF)(OC)(O)	111.5987	0.836	6	111.5987	0.699	6	111.5987	0.699	6	110.1479	2.467	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(CCH)(COO)(H)	C(CC[6a]O)(CCCH)(NHS)(H)	C(CCCH)(OC)(O)	C(CCHN)(CCH)(COO)(H)	C(CC[6a]O)(CCCH)(NHS)(H)	C(CCCH)(OC)(O)	107.4180	0.000	1	107.4180	0.000	1	107.4180	0.000	1	110.1479	2.467	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[5]CH)(COO)2(H)	C(C[5]C[5]2)(CCCH)(COO)(H)	C(CCCH)(OC)(O)	C(CC[5]CH)(COO)2(H)	C(C[5]C[5]2)(CCCH)(COO)(H)	C(CCCH)(OC)(O)	109.5150	0.948	2	109.5150	0.898	2	109.5150	0.898	2	110.1479	2.467	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	110.3915	2.012	2	110.3915	4.047	2	110.3915	4.047	2	110.1479	2.467	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CCCH)(OC)(O)	C(CC[6a]HN)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CCCH)(OC)(O)	110.8390	0.057	2	110.8390	0.003	2	110.8390	0.003	2	110.1479	2.467	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CCHN)(OC)(O)	108.9490	0.000	1	108.9490	0.000	1	108.4130	0.247	3	110.1479	2.467	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CCHN)(OC)(O)	108.1450	0.250	2	108.1450	0.063	2	108.4130	0.247	3	110.1479	2.467	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CCHN)(OC)(O)	108.8125	0.684	2	108.8125	0.468	2	109.8140	3.243	3	110.1479	2.467	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(NOO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NOO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CCHN)(OC)(O)	111.8170	0.000	1	111.8170	0.000	1	109.8140	3.243	3	110.1479	2.467	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(NNiC)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CCHN)(ONi)(O)	C(CC[6a]HN)(NNiC)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CCHN)(ONi)(O)	109.7760	0.000	1	109.7760	0.000	1	109.7760	0.000	1	110.1479	2.467	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C(CC[6a]CH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CCHN)(NCH)(O)	C(CC[6a]CH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CCHN)(NCH)(O)	108.4100	0.054	3	108.4100	0.003	3	108.6600	0.252	4	108.6600	0.252	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C(CC[6a]CH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CCHN)(NCC)(O)	C(CC[6a]CH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CCHN)(NCC)(O)	109.4100	0.000	1	109.4100	0.000	1	108.6600	0.252	4	108.6600	0.252	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)2(H)	C(C[6a]C[6a]2)(CCCH)(CHN)(H)	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CCO)2(H)	C(C[6a]C[6a]2)(CCCH)(CHN)(H)	C(CCCH)(CH3)(O)	110.6460	0.471	2	110.6460	0.222	2	111.3740	1.701	3	111.4199	0.708	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCCH)(CH3)(O)	112.8300	0.000	1	112.8300	0.000	1	111.3740	1.701	3	111.4199	0.708	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CCO)2(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CCO)2(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CCCH)(CH3)(O)	111.0700	0.486	2	111.0700	0.237	2	111.4543	0.278	4	111.4199	0.708	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CCCH)(CH3)(O)	111.8385	0.077	2	111.8385	0.006	2	111.4543	0.278	4	111.4199	0.708	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:3:3:	4:2:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:C-3:N-3:	C-4:O-2:O-1:	C(CC[6a]CN)(NC[6a]H)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	C(CCHN)(OC)(O)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	C(CCHN)(OC)(O)	110.4270	0.000	1	110.4270	0.000	1	110.4270	0.000	1	110.4270	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	110.7410	0.006	2	110.7410	0.000	2	110.5803	3.029	14	110.3135	2.841	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	111.4915	1.165	2	111.4915	1.356	2	110.5803	3.029	14	110.3135	2.841	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	110.7455	2.625	2	110.7455	6.893	2	110.5803	3.029	14	110.3135	2.841	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	110.4207	2.135	4	110.4207	4.558	4	110.5803	3.029	14	110.3135	2.841	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	110.1213	2.216	4	110.1213	4.913	4	110.5803	3.029	14	110.3135	2.841	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]CH)(CNO)2(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]CH)(CNO)2(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(NC[6a]H)(CCCH)(O)	109.2795	0.404	2	109.2795	0.163	2	109.2795	0.163	2	110.3135	2.841	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:S-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(SC[6a]OO)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(SC[6a]OO)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	108.6460	0.000	1	108.6460	0.000	1	108.6460	0.000	1	110.3135	2.841	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	3:4:2:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[5]-3:C-4:N-2:	C(CC[6a]CH)(CC[5]N)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(C[5]C[5]S[5])(CCCH)(NN)	C(CC[6a]CH)(CC[5]N)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(C[5]C[5]S[5])(CCCH)(NN)	112.1650	0.000	1	112.1650	0.000	1	112.1650	0.000	1	112.1650	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:F-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)2(F)	C(C[6a]C[6a]2)(CCCF)(CHHN)(H)	C(CCCF)(OC)(O)	C(CC[6a]CH)(COO)2(F)	C(C[6a]C[6a]2)(CCCF)(CHHN)(H)	C(CCCF)(OC)(O)	111.6140	1.041	2	111.6140	1.083	2	111.6140	1.083	2	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)2(H)	C(CC[6a]O)(CCCH)(CCHN)(H)	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	C(CC[6a]O)(CCCH)(CCHN)(H)	C(CCCH)(OC)(O)	112.9485	4.818	2	112.9485	23.208	2	112.9485	23.208	2	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]CH)(CCO)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCO)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	110.4590	0.000	1	110.4590	0.000	1	111.0683	1.894	9	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]CH)(CCO)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)2(H)	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCO)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)2(H)	C(CCCH)(OC)(O)	111.1440	1.590	2	111.1440	2.527	2	111.0683	1.894	9	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]CH)(COO)2(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(CF3)(H)	C(CCCH)(OC)(O)	C(CC[5a]CH)(COO)2(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(CF3)(H)	C(CCCH)(OC)(O)	110.9770	1.342	4	110.9770	1.802	4	111.0683	1.894	9	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]CH)(COO)2(H)	C(C[5a]C[5a]S[5a])(CCCH)(CCHN)(H)	C(CCCH)(OC)(O)	C(CC[5a]CH)(COO)2(H)	C(C[5a]C[5a]S[5a])(CCCH)(CCHN)(H)	C(CCCH)(OC)(O)	111.4800	2.543	2	111.4800	6.466	2	111.0683	1.894	9	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6]CH)(CNO)(COO)(H)	C(C[6]C[6]2)(CCCH)(CCHH)(H)	C(CCCH)(OH)(O)	C(CC[6]CH)(CNO)(COO)(H)	C(C[6]C[6]2)(CCCH)(CCHH)(H)	C(CCCH)(OH)(O)	109.7050	0.000	1	109.7050	0.000	1	111.5822	6.441	5	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6]CH)(COO)2(H)	C(C[6]C[6]2)(CCCH)2(H)	C(CCCH)(OC)(O)	C(CC[6]CH)(COO)2(H)	C(C[6]C[6]2)(CCCH)2(H)	C(CCCH)(OC)(O)	112.0515	2.668	4	112.0515	7.120	4	111.5822	6.441	5	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCC)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCC)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(OC)(O)	112.4080	0.000	1	112.4080	0.000	1	111.9451	4.628	15	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	111.3730	0.000	1	111.3730	0.000	1	111.9451	4.628	15	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CC[5]N)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[5]N)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	110.9850	0.000	1	110.9850	0.000	1	111.9451	4.628	15	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(OC)(O)	109.6290	1.522	2	109.6290	2.316	2	111.9451	4.628	15	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	112.2550	1.624	4	112.2550	2.636	4	111.9451	4.628	15	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(OC)(O)	112.2820	1.329	4	112.2820	1.766	4	111.9451	4.628	15	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)2(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)2(H)	C(C[6a]C[6a]2)(CCCH)2(H)	C(CCCH)(OC)(O)	113.5020	5.603	2	113.5020	31.395	2	111.9451	4.628	15	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:P-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HP)(COO)2(H)	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Au)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]HP)(COO)2(H)	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Au)(CCCH)(H)	C(CCCH)(OC)(O)	110.3695	4.843	2	110.3695	23.454	2	110.8300	12.723	8	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:P-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HP)(COO)2(H)	C(C[6a]C[6a]2)(PC[6a]2Ni)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]HP)(COO)2(H)	C(C[6a]C[6a]2)(PC[6a]2Ni)(CCCH)(H)	C(CCCH)(OC)(O)	110.1745	0.945	4	110.1745	0.894	4	110.8300	12.723	8	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:P-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HP)(COO)2(H)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]HP)(COO)2(H)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCCH)(H)	C(CCCH)(OC)(O)	112.6015	7.383	2	112.6015	54.507	2	110.8300	12.723	8	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	N-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCHN)(CCO)(COO)(H)	C(NC[6a]H)(CCCH)(CH3)(H)	C(CCCH)(OC)(O)	C(CCHN)(CCO)(COO)(H)	C(NC[6a]H)(CCCH)(CH3)(H)	C(CCCH)(OC)(O)	112.0360	0.166	3	112.0360	0.028	3	112.0360	0.028	3	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:N-3:F-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(NOO)(F)	C(C[6a]C[6a]2)(CCFN)(CHHN)(H)	C(CCFN)(OC)(O)	C(CC[6a]CH)(COO)(NOO)(F)	C(C[6a]C[6a]2)(CCFN)(CHHN)(H)	C(CCFN)(OC)(O)	116.0950	0.000	1	116.0950	0.000	1	116.0950	0.000	1	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]CH)(COO)(NHS)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)(H)	C(CCHN)(OC)(O)	C(CC[5a]CH)(COO)(NHS)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)(H)	C(CCHN)(OC)(O)	110.7640	0.000	1	110.7640	0.000	1	110.7640	0.000	1	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCCH)(CCHN)(H)	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCCH)(CCHN)(H)	C(CCHN)(OC)(O)	114.4530	0.000	1	114.4530	0.000	1	110.7570	10.438	3	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CCHN)(OC)(O)	108.4700	0.000	1	108.4700	0.000	1	110.7570	10.438	3	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CCHN)(OC)(O)	109.3480	0.000	1	109.3480	0.000	1	110.7570	10.438	3	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(NNiC)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CCHN)(ONi)(O)	C(CC[6a]CH)(NNiC)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CCHN)(ONi)(O)	111.8330	0.638	2	111.8330	0.407	2	111.8330	0.407	2	111.5955	5.537	51	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)2(H)	C(CC[6a]C)(CCCH)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)2(H)	C(CC[6a]C)(CCCH)2(H)	C(CCCH)(CCH)(H)	113.7260	1.494	4	113.7260	2.233	4	113.1783	2.246	6	112.5755	3.310	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)2(H)	C(CN[5]O)(CCCH)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)2(H)	C(CN[5]O)(CCCH)2(H)	C(CCCH)(CCH)(H)	112.0830	0.964	2	112.0830	0.930	2	113.1783	2.246	6	112.5755	3.310	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	C[6]-3:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CC[6]CH)(CNO)(COO)(H)	C(C[6]C[6]2)(CCCH)(CCHH)(H)	C(CCCH)(NHH)(O)	C(CC[6]CH)(CNO)(COO)(H)	C(C[6]C[6]2)(CCCH)(CCHH)(H)	C(CCCH)(NHH)(O)	109.4990	0.000	1	109.4990	0.000	1	109.4990	0.000	1	112.5755	3.310	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:3:1:	C-4:N-3:C-3:H-1:	C[6a]-3:N-4:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(NMoC)(CNO)(H)	C(C[6a]C[6a]2)(NMoCH)(CCHN)(H)	C(CCHN)(NCH)(O)	C(CC[6a]HN)(NMoC)(CNO)(H)	C(C[6a]C[6a]2)(NMoCH)(CCHN)(H)	C(CCHN)(NCH)(O)	112.0350	0.000	1	112.0350	0.000	1	112.0350	0.000	1	112.5755	3.310	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:3:3:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:	C(CC[6a]CH)(CCC)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(CCH)(COO)	C(CC[6a]CH)(CCC)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(CCH)(COO)	114.2520	0.000	1	114.2520	0.000	1	114.2520	0.000	1	114.2520	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5a]CH)(CCO)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(CCHH)(H)	C(CCCH)(CCHH)(O)	C(CC[5a]CH)(CCO)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(CCHH)(H)	C(CCCH)(CCHH)(O)	115.1600	0.000	1	115.1600	0.000	1	113.4577	2.198	3	112.2967	2.567	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5a]CH)(CCO)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)2(H)	C(CCCH)(CH3)(O)	C(CC[5a]CH)(CCO)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)2(H)	C(CCCH)(CH3)(O)	112.6065	0.221	2	112.6065	0.049	2	113.4577	2.198	3	112.2967	2.567	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(CC3)(O)	C(CC[6a]CH)(CCO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(CC3)(O)	110.9420	0.000	1	110.9420	0.000	1	112.0414	0.933	9	112.2967	2.567	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)2(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CCO)2(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(CH3)(O)	112.7805	0.326	2	112.7805	0.106	2	112.0414	0.933	9	112.2967	2.567	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)2(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CCO)2(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CCCH)(CH3)(O)	111.8185	0.214	2	111.8185	0.046	2	112.0414	0.933	9	112.2967	2.567	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)2(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CCO)2(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(CH3)(O)	111.0610	0.724	2	111.0610	0.524	2	112.0414	0.933	9	112.2967	2.567	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CCCH)(CH3)(O)	113.0555	0.641	2	113.0555	0.411	2	112.0414	0.933	9	112.2967	2.567	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:S-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(SC[6a]OO)(CCCH)(H)	C(CCCH)(CH3)(O)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(SC[6a]OO)(CCCH)(H)	C(CCCH)(CH3)(O)	116.0190	0.000	1	116.0190	0.000	1	116.0190	0.000	1	112.2967	2.567	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	N-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCHN)(CCO)(COO)(H)	C(NC[6a]H)(CCCH)(CH3)(H)	C(CCCH)(CH3)(O)	C(CCHN)(CCO)(COO)(H)	C(NC[6a]H)(CCCH)(CH3)(H)	C(CCCH)(CH3)(O)	110.6607	0.253	3	110.6607	0.064	3	110.6607	0.064	3	112.2967	2.567	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:2:	2:4:4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	N-2:C-4:C-4:	C(CC[6a]CO)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(CF3)(OPb)	C(NC[6a])(CCCH)(CH3)	C(CC[6a]CO)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(CF3)(OPb)	C(NC[6a])(CCCH)(CH3)	118.4610	0.122	2	118.4610	0.015	2	118.4610	0.015	2	118.4610	0.015	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:2:	3:4:4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	N-3:C-4:C-4:	C(CC[6a]CO)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(CF3)(OPb)	C(NC[6a]Pb)(CCCH)(CH3)	C(CC[6a]CO)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(CF3)(OPb)	C(NC[6a]Pb)(CCCH)(CH3)	113.8070	0.115	2	113.8070	0.013	2	113.8070	0.013	2	113.8070	0.013	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:2:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:O-1:	C(CC[6a]CO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHO)(OH)	C(CCCH)(OC)(O)	C(CC[6a]CO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHO)(OH)	C(CCCH)(OC)(O)	111.6160	0.076	2	111.6160	0.006	2	111.7730	0.077	3	110.9433	2.805	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:2:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:O-1:	C(CC[6a]CO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C(CCCH)(OC)(O)	C(CC[6a]CO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C(CCCH)(OC)(O)	112.0870	0.000	1	112.0870	0.000	1	111.7730	0.077	3	110.9433	2.805	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:2:	4:2:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:O-1:	C(CC[6a]CO)(COO)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	C(CCHN)(OC)(O)	C(CC[6a]CO)(COO)(NHH)(H)	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	C(CCHN)(OC)(O)	108.4540	0.000	1	108.4540	0.000	1	108.4540	0.000	1	110.9433	2.805	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:2:	4:3:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHO)(OH)	C(CCCH)(CHH)(H)	C(CC[6a]CO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHO)(OH)	C(CCCH)(CHH)(H)	112.3545	0.367	2	112.3545	0.135	2	112.3587	0.067	3	112.3587	0.067	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:2:	4:3:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C(CCCH)(CHH)(H)	C(CC[6a]CO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C(CCCH)(CHH)(H)	112.3670	0.000	1	112.3670	0.000	1	112.3587	0.067	3	112.3587	0.067	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:4:	4:2:1:	C-4:C-3:N-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C-4:N-2:O-1:	C(CC[5a]CC)(CNO)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)2	C(CCHN)(NC)(O)	C(CC[5a]CC)(CNO)(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)2	C(CCHN)(NC)(O)	112.4760	0.000	1	112.4760	0.000	1	112.4760	0.000	1	112.4760	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	3:4:4:4:	4:3:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:C-4:C-4:	C-4:N-3:O-1:	C(CC[6a]CC)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(CH3)2	C(CCHN)(NCH)(O)	C(CC[6a]CC)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(CCHN)(CH3)2	C(CCHN)(NCH)(O)	113.0310	0.000	1	113.0310	0.000	1	113.0310	0.000	1	113.0310	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	2:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:O-1:	C(CH3)(CNO)(NHS)(H)	C(CCHN)(H)3	C(NC[6])(CCHN)(O)	C(CH3)(CNO)(NHS)(H)	C(CCHN)(H)3	C(NC[6])(CCHN)(O)	110.3710	0.000	1	110.3710	0.000	1	110.3710	0.000	1	110.6900	1.190	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	2:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:H-1:	C(CH3)(CHO)(NCH)(H)	C(CCHN)(H)3	C(OC[6a])(CCHN)(H)	C(CH3)(CHO)(NCH)(H)	C(CCHN)(H)3	C(OC[6a])(CCHN)(H)	111.9050	0.000	1	111.9050	0.000	1	111.9050	0.000	1	110.6900	1.190	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	2:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)(COO)(NCC)(H)	C(CCHN)(H)3	C(OGa[5])(CCHN)(O)	C(CH3)(COO)(NCC)(H)	C(CCHN)(H)3	C(OGa[5])(CCHN)(O)	109.7940	0.000	1	109.7940	0.000	1	109.7940	0.000	1	110.6900	1.190	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	2:4:3:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:C-3:	C(CH3)(CCO)(COO)(H)	C(CCCH)(H)3	C(OC[6a])(CCCH)(CInC)	C(CH3)(CCO)(COO)(H)	C(CCCH)(H)3	C(OC[6a])(CCCH)(CInC)	112.8920	0.000	1	112.8920	0.000	1	112.8920	0.000	1	112.8920	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	2:4:4:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:C-4:	C(CH3)(CCN)(CNO)(H)	C(CCCH)(H)3	C(NN[5a])(CCCH)(CH3)	C(CH3)(CCN)(CNO)(H)	C(CCCH)(H)3	C(NN[5a])(CCCH)(CH3)	115.2020	0.000	1	115.2020	0.000	1	115.2020	0.000	1	115.2020	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCC)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]C)(CCCH)(H)	C(CH3)(CCC)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]C)(CCCH)(H)	109.4440	0.000	1	109.4440	0.000	1	109.4440	0.000	1	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CCH)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	C(CH3)(CCH)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	109.2480	1.809	2	109.2480	3.272	2	110.4008	2.966	4	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CCN)(CNO)(H)	C(CCCH)(H)3	C(NC[5a]H)(CCCH)(O)	C(CH3)(CCN)(CNO)(H)	C(CCCH)(H)3	C(NC[5a]H)(CCCH)(O)	111.1590	0.000	1	111.1590	0.000	1	110.4008	2.966	4	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(COO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	C(CH3)(CNO)(COO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	111.9480	0.000	1	111.9480	0.000	1	110.4008	2.966	4	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:Br-1:Br-1:Br-1:	C-3:C-4:H-1:	C(CBr3)(CCH)(NHS)(H)	C(CCHN)(Br)3	C(CC[6a]H)(CCHN)(H)	C(CBr3)(CCH)(NHS)(H)	C(CCHN)(Br)3	C(CC[6a]H)(CCHN)(H)	113.0530	0.000	1	113.0530	0.000	1	113.0530	0.000	1	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:Br-1:H-1:H-1:	C-3:C-4:H-1:	C(CBrHH)(CCH)(NCH)(H)	C(CCHN)(Br)(H)2	C(CC[6a]H)(CCHN)(H)	C(CBrHH)(CCH)(NCH)(H)	C(CCHN)(Br)(H)2	C(CC[6a]H)(CCHN)(H)	108.0270	0.000	1	108.0270	0.000	1	108.0270	0.000	1	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:F-1:F-1:F-1:	C-3:C-4:H-1:	C(CF3)(CCH)(NHS)(H)	C(CCHN)(F)3	C(CC[6a]H)(CCHN)(H)	C(CF3)(CCH)(NHS)(H)	C(CCHN)(F)3	C(CC[6a]H)(CCHN)(H)	109.9410	0.000	1	109.9410	0.000	1	109.9410	0.000	1	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(NCH)(H)	C(CCHN)(H)3	C(CC[6a]H)(CCHN)(H)	C(CH3)(CCH)(NCH)(H)	C(CCHN)(H)3	C(CC[6a]H)(CCHN)(H)	110.6920	0.000	1	110.6920	0.000	1	109.9297	0.444	3	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(NCS)(H)	C(CCHN)(H)3	C(CC[5]H)(CCHN)(H)	C(CH3)(CCH)(NCS)(H)	C(CCHN)(H)3	C(CC[5]H)(CCHN)(H)	109.6360	0.000	1	109.6360	0.000	1	109.9297	0.444	3	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(NHN)(H)	C(CCHN)(H)3	C(CC[6a]H)(CCHN)(H)	C(CH3)(CCH)(NHN)(H)	C(CCHN)(H)3	C(CC[6a]H)(CCHN)(H)	109.4610	0.000	1	109.4610	0.000	1	109.9297	0.444	3	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(NCC)(H)	C(CCHN)(H)3	C(NC[6a]H)(CCHN)(O)	C(CH3)(CNO)(NCC)(H)	C(CCHN)(H)3	C(NC[6a]H)(CCHN)(O)	110.5298	0.822	5	110.5298	0.676	5	109.8217	1.641	65	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[3x6]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[3x6]H)(CCHN)(O)	109.4925	1.353	2	109.4925	1.830	2	109.8217	1.641	65	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[4]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[4]H)(CCHN)(O)	110.2305	0.202	2	110.2305	0.041	2	109.8217	1.641	65	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[5,6]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[5,6]H)(CCHN)(O)	110.7010	0.000	1	110.7010	0.000	1	109.8217	1.641	65	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[5]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[5]H)(CCHN)(O)	109.7303	1.021	15	109.7303	1.042	15	109.8217	1.641	65	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[5a]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[5a]H)(CCHN)(O)	109.3067	1.272	3	109.3067	1.619	3	109.8217	1.641	65	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[6]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[6]H)(CCHN)(O)	109.5587	0.781	12	109.5587	0.610	12	109.8217	1.641	65	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[6a]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(NC[6a]H)(CCHN)(O)	109.7400	1.817	21	109.7400	3.303	21	109.8217	1.641	65	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(NHH)(H)	C(CCHN)(H)3	C(NC[5,6]H)(CCHN)(O)	C(CH3)(CNO)(NHH)(H)	C(CCHN)(H)3	C(NC[5,6]H)(CCHN)(O)	111.5690	0.000	1	111.5690	0.000	1	109.8217	1.641	65	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)(CNO)(NHS)(H)	C(CCHN)(H)3	C(NC[6]H)(CCHN)(O)	C(CH3)(CNO)(NHS)(H)	C(CCHN)(H)3	C(NC[6]H)(CCHN)(O)	110.3093	0.425	3	110.3093	0.180	3	109.8217	1.641	65	109.8720	1.731	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	3:4:4:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(CH3)(CCN)2(H)	C(CCCH)(H)3	C(NC[6a]Pt)(CCCH)(CH3)	C(CH3)(CCN)2(H)	C(CCCH)(H)3	C(NC[6a]Pt)(CCCH)(CH3)	108.0850	0.795	2	108.0850	0.632	2	108.0850	0.632	2	108.0850	0.632	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)(CHH)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(H)2	C(CH3)(CHH)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(H)2	113.2710	0.000	1	113.2710	0.000	1	114.8463	2.266	3	109.0883	3.747	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)(CHH)(NCP)(H)	C(CCHN)(H)3	C(CCHN)(H)2	C(CH3)(CHH)(NCP)(H)	C(CCHN)(H)3	C(CCHN)(H)2	115.6340	0.899	2	115.6340	0.809	2	114.8463	2.266	3	109.0883	3.747	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(O)2	C(CH3)(COO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(O)2	108.7429	1.316	50	108.7429	1.733	50	108.7429	1.733	50	109.0883	3.747	53	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:C-3:F-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(CCO)(COO)(F)	C(CCCF)(H)3	C(CCCF)(OC)(O)	C(CH3)(CCO)(COO)(F)	C(CCCF)(H)3	C(CCCF)(OC)(O)	109.4790	0.000	1	109.4790	0.000	1	109.4790	0.000	1	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(CCO)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CH3)(CCO)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	112.6500	3.234	2	112.6500	10.461	2	112.6588	3.889	5	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(CNO)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CH3)(CNO)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	110.9110	0.000	1	110.9110	0.000	1	112.6588	3.889	5	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)2(H)	C(CCCH)(H)3	C(CCCH)(OCu)(O)	C(CH3)(COO)2(H)	C(CCCH)(H)3	C(CCCH)(OCu)(O)	113.5415	0.695	2	113.5415	0.483	2	112.6588	3.889	5	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-2:O-1:	C(CH3)(CNO)(NHH)(H)	C(CCHN)(H)3	C(CCHN)(NC)(O)	C(CH3)(CNO)(NHH)(H)	C(CCHN)(H)3	C(CCHN)(NC)(O)	108.9620	0.000	1	108.9620	0.000	1	108.9620	0.000	1	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(NCC)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	C(CH3)(COO)(NCC)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	108.3205	3.886	2	108.3205	15.098	2	110.2727	3.302	100	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	110.5736	1.902	57	110.5736	3.617	57	110.2727	3.302	100	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	C(CH3)(COO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	109.8726	1.117	18	109.8726	1.248	18	110.2727	3.302	100	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(OZn)(O)	C(CH3)(COO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(OZn)(O)	110.8605	0.261	2	110.8605	0.068	2	110.2727	3.302	100	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(NHP)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	C(CH3)(COO)(NHP)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	110.2467	1.992	11	110.2467	3.967	11	110.2727	3.302	100	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(NHS)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	C(CH3)(COO)(NHS)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	109.3173	1.875	4	109.3173	3.517	4	110.2727	3.302	100	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(NHS)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	C(CH3)(COO)(NHS)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	109.1146	0.981	5	109.1146	0.962	5	110.2727	3.302	100	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(NPP)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	C(CH3)(COO)(NPP)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	112.9500	0.000	1	112.9500	0.000	1	110.2727	3.302	100	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:I-1:	C-4:O-2:O-1:	C(CHHI)(COO)(NCH)(H)	C(CCHN)(H)2(I)	C(CCHN)(OC)(O)	C(CHHI)(COO)(NCH)(H)	C(CCHN)(H)2(I)	C(CCHN)(OC)(O)	112.5930	0.000	1	112.5930	0.000	1	112.5930	0.000	1	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:S-1:	C-4:O-2:O-1:	C(CHHS)(COO)(NCH)(H)	C(CCHN)(H)2(S)	C(CCHN)(OH)(O)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(H)2(S)	C(CCHN)(OH)(O)	107.7260	0.000	1	107.7260	0.000	1	107.7260	0.000	1	110.3608	3.558	109	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:2:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)(COO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(ONi)2	C(CH3)(COO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(ONi)2	110.3115	0.643	4	110.3115	0.413	4	109.7223	1.081	6	109.7223	1.081	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:2:2:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)(COO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(OPd)2	C(CH3)(COO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(OPd)2	108.5440	0.054	2	108.5440	0.003	2	109.7223	1.081	6	109.7223	1.081	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	C(CH3)(CCH)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	110.6090	0.000	1	110.6090	0.000	1	110.5093	0.069	3	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	C(CH3)(CCH)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	110.2110	0.000	1	110.2110	0.000	1	110.5093	0.069	3	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(CSiC)(H)	C(CH3)(CCH)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(CSiC)(H)	110.7080	0.000	1	110.7080	0.000	1	110.5093	0.069	3	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CCO)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	C(CH3)(CCO)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	110.8720	0.000	1	110.8720	0.000	1	111.0560	0.068	2	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)2(H)	C(CCCH)(H)3	C(CCCH)(NHH)(O)	C(CH3)(CNO)2(H)	C(CCCH)(H)3	C(CCCH)(NHH)(O)	111.2400	0.000	1	111.2400	0.000	1	111.0560	0.068	2	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(NCC)(H)	C(CCHN)(H)3	C(CCHN)(CHN)(H)	C(CH3)(CCH)(NCC)(H)	C(CCHN)(H)3	C(CCHN)(CHN)(H)	111.4300	0.000	1	111.4300	0.000	1	111.7875	0.256	2	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(CCH)(H)	C(CH3)(CCH)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(CCH)(H)	112.1450	0.000	1	112.1450	0.000	1	111.7875	0.256	2	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:H-1:	C(CH3)(CHN)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(NCO)(H)	C(CH3)(CHN)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(NCO)(H)	109.0270	0.000	1	109.0270	0.000	1	109.0270	0.000	1	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(NCC)(H)	C(CCHN)(H)3	C(CCHN)(NCC)(O)	C(CH3)(CNO)(NCC)(H)	C(CCHN)(H)3	C(CCHN)(NCC)(O)	109.5830	1.023	5	109.5830	1.047	5	110.0341	1.876	117	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(NCC)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NCC)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	110.8230	0.000	1	110.8230	0.000	1	110.0341	1.876	117	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(NCC)(O)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(NCC)(O)	109.6928	1.109	5	109.6928	1.229	5	110.0341	1.876	117	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	110.0851	1.396	83	110.0851	1.949	83	110.0341	1.876	117	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(NHH)(O)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(H)3	C(CCHN)(NHH)(O)	109.8900	0.706	9	109.8900	0.498	9	110.0341	1.876	117	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(NCN)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NCN)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	111.1350	2.765	3	111.1350	7.645	3	110.0341	1.876	117	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(NCN)(H)	C(CCHN)(H)3	C(CCHN)(NHH)(O)	C(CH3)(CNO)(NCN)(H)	C(CCHN)(H)3	C(CCHN)(NHH)(O)	109.5117	0.877	3	109.5117	0.768	3	110.0341	1.876	117	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(NHH)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NHH)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	110.0300	2.418	4	110.0300	5.846	4	110.0341	1.876	117	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(NHS)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NHS)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	109.7047	1.149	3	109.7047	1.319	3	110.0341	1.876	117	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(CNO)(NHS)(H)	C(CCHN)(H)3	C(CCHN)(NHN)(O)	C(CH3)(CNO)(NHS)(H)	C(CCHN)(H)3	C(CCHN)(NHN)(O)	109.5350	0.000	1	109.5350	0.000	1	110.0341	1.876	117	110.0818	1.836	125	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:4:1:	C-4:C-3:C-3:F-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(COO)(F)	C(CCCF)(H)3	C(CCCF)(CCCH)(O)	C(CH3)(CCO)(COO)(F)	C(CCCF)(H)3	C(CCCF)(CCCH)(O)	111.1240	0.000	1	111.1240	0.000	1	111.1240	0.000	1	110.7422	3.242	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCH)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	C(CH3)(CCH)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	108.3840	0.000	1	108.3840	0.000	1	110.6150	4.766	3	110.7422	3.242	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(CNO)(H)	C(CCCH)(H)3	C(CCCH)2(O)	C(CH3)(CCO)(CNO)(H)	C(CCCH)(H)3	C(CCCH)2(O)	110.7140	0.000	1	110.7140	0.000	1	110.6150	4.766	3	110.7422	3.242	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(COO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	C(CH3)(CCO)(COO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	112.7470	0.000	1	112.7470	0.000	1	110.6150	4.766	3	110.7422	3.242	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:1:1:1:	4:4:3:	C-4:C-3:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(CCH)	C(CH3)(CCC)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(CCH)	111.8220	0.000	1	111.8220	0.000	1	111.8220	0.000	1	111.8220	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:C-2:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CC)(H)2	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CC)(H)2	C(NC[6a]C)(CCCH)(O)	111.9060	0.000	1	111.9060	0.000	1	111.0784	0.508	5	109.9212	2.176	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:C-2:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)2(H)	C(CCCH)(CC)(H)2	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CNO)2(H)	C(CCCH)(CC)(H)2	C(NC[6a]C)(CCCH)(O)	110.8715	0.626	4	110.8715	0.391	4	111.0784	0.508	5	109.9212	2.176	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	3:4:1:	C-4:N-3:C-3:H-1:	C-4:O-2:H-1:H-1:	N-3:C-4:O-1:	C(CHHO)(NNiC)(CNO)(H)	C(CCHN)(OH)(H)2	C(NC[6a]Ni)(CCHN)(O)	C(CHHO)(NNiC)(CNO)(H)	C(CCHN)(OH)(H)2	C(NC[6a]Ni)(CCHN)(O)	108.4748	0.323	4	108.4748	0.104	4	108.4748	0.104	4	109.9212	2.176	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	3:4:3:	C-4:C-3:C-3:H-1:	C-4:C-2:H-1:H-1:	N-3:C-4:C-3:	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CC)(H)2	C(NC[6a]H)(CCCH)(CCH)	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CC)(H)2	C(NC[6a]H)(CCCH)(CCH)	115.4520	0.000	1	115.4520	0.000	1	115.4520	0.000	1	115.4520	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-1:O-1:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(O)2	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(O)2	110.5733	1.044	23	110.5733	1.091	23	110.5733	1.091	23	110.5847	1.047	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:1:1:	C-4:N-3:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-1:O-1:	C(CHHS)(NNiC)(COO)(H)	C(CCHN)(SNi)(H)2	C(CCHN)(O)2	C(CHHS)(NNiC)(COO)(H)	C(CCHN)(SNi)(H)2	C(CCHN)(O)2	110.8450	0.000	1	110.8450	0.000	1	110.8450	0.000	1	110.5847	1.047	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-2:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCS)(H)	C(CCHN)(CC)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCS)(H)	C(CCHN)(CC)(H)2	C(CCHN)(OC)(O)	110.1715	1.653	2	110.1715	2.731	2	110.1715	2.731	2	110.0344	2.936	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(COO)(NCC)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OH)(O)	C(CHHO)(COO)(NCC)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OH)(O)	110.0480	0.482	2	110.0480	0.233	2	109.9476	0.508	9	110.0344	2.936	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OC)(H)2	C(CCHN)(OC)(O)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OC)(H)2	C(CCHN)(OC)(O)	109.0075	1.066	2	109.0075	1.136	2	109.9476	0.508	9	110.0344	2.936	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OC)(O)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OC)(O)	110.0305	0.265	2	110.0305	0.070	2	109.9476	0.508	9	110.0344	2.936	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OH)(O)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OH)(O)	110.4540	0.245	2	110.4540	0.060	2	109.9476	0.508	9	110.0344	2.936	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(COO)(NHS)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OH)(O)	C(CHHO)(COO)(NHS)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OH)(O)	110.4480	0.000	1	110.4480	0.000	1	109.9476	0.508	9	110.0344	2.936	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(NCH)(H)	C(CCHN)(SC)(H)2	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(SC)(H)2	C(CCHN)(OC)(O)	110.6040	2.748	7	110.6040	7.553	7	110.1077	3.841	22	110.0344	2.936	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(NCH)(H)	C(CCHN)(SH)(H)2	C(CCHN)(OH)(O)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(SH)(H)2	C(CCHN)(OH)(O)	110.1884	1.028	7	110.1884	1.056	7	110.1077	3.841	22	110.0344	2.936	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(NCH)(H)	C(CCHN)(SRu)(H)2	C(CCHN)(OH)(O)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(SRu)(H)2	C(CCHN)(OH)(O)	110.9160	1.622	2	110.9160	2.631	2	110.1077	3.841	22	110.0344	2.936	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(NCH)(H)	C(CCHN)(SS)(H)2	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(SS)(H)2	C(CCHN)(OC)(O)	109.1650	1.895	6	109.1650	3.593	6	110.1077	3.841	22	110.0344	2.936	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(NCuC)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OCu)(O)	C(CHHO)(NCuC)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OCu)(O)	109.4690	2.891	3	109.4690	8.358	3	109.7583	5.907	4	110.0344	2.936	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(NSnC)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OSn)(O)	C(CHHO)(NSnC)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OSn)(O)	110.6260	0.000	1	110.6260	0.000	1	109.7583	5.907	4	110.0344	2.936	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-2:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CC)(H)2	C(CCHN)(NHH)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CC)(H)2	C(CCHN)(NHH)(O)	111.7750	0.000	1	111.7750	0.000	1	110.2885	4.419	2	109.9837	1.587	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-2:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CN)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CN)(H)2	C(CCHN)(NCH)(O)	108.8020	0.000	1	108.8020	0.000	1	110.2885	4.419	2	109.9837	1.587	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(CCH)(H)	C(CHHO)(CCH)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(CCH)(H)	108.9980	0.000	1	108.9980	0.000	1	108.9980	0.000	1	109.9837	1.587	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(OC)(H)2	C(CCHN)(NCH)(O)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(OC)(H)2	C(CCHN)(NCH)(O)	110.4203	1.192	3	110.4203	1.421	3	110.0989	1.361	19	109.9837	1.587	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NCH)(O)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NCH)(O)	110.3127	1.600	6	110.3127	2.560	6	110.0989	1.361	19	109.9837	1.587	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NCN)(O)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NCN)(O)	109.6735	1.026	2	109.6735	1.053	2	110.0989	1.361	19	109.9837	1.587	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NHN)(O)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NHN)(O)	109.9245	0.972	8	109.9245	0.945	8	110.0989	1.361	19	109.9837	1.587	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:S-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(SC)(H)2	C(CCHN)(NCH)(O)	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(SC)(H)2	C(CCHN)(NCH)(O)	109.4917	0.828	3	109.4917	0.685	3	109.5986	1.850	9	109.9837	1.587	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:S-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(SH)(H)2	C(CCHN)(NCH)(O)	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(SH)(H)2	C(CCHN)(NCH)(O)	110.5105	0.692	4	110.5105	0.479	4	109.5986	1.850	9	109.9837	1.587	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:S-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(SS)(H)2	C(CCHN)(NCH)(O)	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(SS)(H)2	C(CCHN)(NCH)(O)	106.6910	0.000	1	106.6910	0.000	1	109.5986	1.850	9	109.9837	1.587	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:S-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHS)(CNO)(NHH)(H)	C(CCHN)(SC)(H)2	C(CCHN)(NCH)(O)	C(CHHS)(CNO)(NHH)(H)	C(CCHN)(SC)(H)2	C(CCHN)(NCH)(O)	109.1790	0.000	1	109.1790	0.000	1	109.5986	1.850	9	109.9837	1.587	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:3:1:	C-4:N-3:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHS)(NTcC)(CNO)(H)	C(CCHN)(STc)(H)2	C(CCHN)(NHH)(O)	C(CHHS)(NTcC)(CNO)(H)	C(CCHN)(STc)(H)2	C(CCHN)(NHH)(O)	111.6350	0.000	1	111.6350	0.000	1	111.6350	0.000	1	109.9837	1.587	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:1:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:H-1:	C(CHHO)(CCH)(NCC)(H)	C(CCHN)(OC)(H)2	C(CCCH)(CCHN)(H)	C(CHHO)(CCH)(NCC)(H)	C(CCHN)(OC)(H)2	C(CCCH)(CCHN)(H)	108.3110	0.000	2	108.3110	0.000	2	108.3110	0.000	2	108.3110	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:2:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-2:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(NHS)(H)	C(CCHN)(CC)(OH)(H)	C(CCHN)(OC)(O)	C(CCHO)(COO)(NHS)(H)	C(CCHN)(CC)(OH)(H)	C(CCHN)(OC)(O)	108.6670	0.000	2	108.6670	0.000	2	108.6670	0.000	2	108.6670	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:Se-2:C-4:H-1:	C-4:O-2:O-1:	C(CSeCH)(COO)(NCH)(H)	C(CCHN)(SeSe)(CH3)(H)	C(CCHN)(OC)(O)	C(CSeCH)(COO)(NCH)(H)	C(CCHN)(SeSe)(CH3)(H)	C(CCHN)(OC)(O)	109.7685	1.757	2	109.7685	3.088	2	109.7685	3.088	2	112.0573	17.260	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:2:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5]-4:O-2:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]HO)(COO)(NOO)(H)	C(C[5]C[5,5]O[5]H)(OC[6])(CCHN)(H)	C(CCHN)(OC)(O)	C(CC[5]HO)(COO)(NOO)(H)	C(C[5]C[5,5]O[5]H)(OC[6])(CCHN)(H)	C(CCHN)(OC)(O)	116.6350	0.000	1	116.6350	0.000	1	116.6350	0.000	1	112.0573	17.260	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	2:4:4:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	N-2:C-4:C-4:	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CCH)(H)2	C(NN[5a])(CCCH)(CH3)	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CCH)(H)2	C(NN[5a])(CCCH)(CH3)	116.2980	0.000	1	116.2980	0.000	1	116.2980	0.000	1	116.2980	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(COO)(H)	C(CCCH)(CCH)(H)2	C(CC[5,6]H)(CCCH)(H)	C(CCHH)(CCH)(COO)(H)	C(CCCH)(CCH)(H)2	C(CC[5,6]H)(CCCH)(H)	110.6860	0.000	1	110.6860	0.000	1	110.6860	0.000	1	111.9953	0.607	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CCH)(H)2	C(NC[5a]C)(CCCH)(O)	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CCH)(H)2	C(NC[5a]C)(CCCH)(O)	112.1570	0.000	1	112.1570	0.000	1	112.4440	0.094	4	111.9953	0.607	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CCH)(H)2	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CCH)(H)2	C(NC[6a]C)(CCCH)(O)	112.2020	0.000	1	112.2020	0.000	1	112.4440	0.094	4	111.9953	0.607	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)2(H)	C(CCCH)(CCH)(H)2	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CNO)2(H)	C(CCCH)(CCH)(H)2	C(NC[6a]C)(CCCH)(O)	112.7085	0.013	2	112.7085	0.000	2	112.4440	0.094	4	111.9953	0.607	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)2	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)2	C(CC[6a]H)(CCHN)(H)	111.5100	0.000	1	111.5100	0.000	1	111.5100	0.000	1	111.9953	0.607	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CCH)(H)2	C(NC[6a]H)(CCCH)(CCH)	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CCH)(H)2	C(NC[6a]H)(CCCH)(CCH)	115.8370	0.000	1	115.8370	0.000	1	115.8370	0.000	1	115.8370	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(O)2	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(O)2	110.1190	2.796	3	110.1190	7.816	3	110.4181	10.366	8	110.4181	10.366	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(COO)(H)2	C(CCHN)(O)2	C(CCHH)(COO)(NCH)(H)	C(CCHN)(COO)(H)2	C(CCHN)(O)2	110.5976	3.758	5	110.5976	14.126	5	110.4181	10.366	8	110.4181	10.366	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCH)(COO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(OC)(O)	C(CCHH)(CCH)(COO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(OC)(O)	110.4560	0.000	1	110.4560	0.000	1	110.4560	0.000	1	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCC)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCC)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OC)(O)	112.2340	0.000	1	112.2340	0.000	1	111.2412	3.714	28	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CCC)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CCC)(H)2	C(CCHN)(OC)(O)	109.2450	0.000	1	109.2450	0.000	1	111.2412	3.714	28	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CCH)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CCH)(H)2	C(CCHN)(OC)(O)	108.9047	1.588	3	108.9047	2.522	3	111.2412	3.714	28	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CCO)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CCO)(H)2	C(CCHN)(OC)(O)	114.2490	0.000	1	114.2490	0.000	1	111.2412	3.714	28	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(OH)(O)	107.7680	0.496	2	107.7680	0.246	2	111.2412	3.714	28	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OC)(O)	112.0620	1.272	9	112.0620	1.618	9	111.2412	3.714	28	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OH)(O)	112.2312	0.625	9	112.2312	0.390	9	111.2412	3.714	28	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NHS)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(OH)(O)	C(CCHH)(COO)(NHS)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(OH)(O)	109.0685	0.272	2	109.0685	0.074	2	111.2412	3.714	28	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:S-3:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(NCC)(H)	C(CCHN)(SFe2)(H)2	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCC)(H)	C(CCHN)(SFe2)(H)2	C(CCHN)(OC)(O)	107.9990	0.000	1	107.9990	0.000	1	109.7165	2.601	4	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:S-3:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(COO)(NCH)(H)	C(CCHN)(SCO)(H)2	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(SCO)(H)2	C(CCHN)(OC)(O)	110.2890	1.391	3	110.2890	1.935	3	109.7165	2.601	4	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:O-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(OCoH)(COO)(H)	C(CCHO)(COO)(H)2	C(CCHO)(OCo)(O)	C(CCHH)(OCoH)(COO)(H)	C(CCHO)(COO)(H)2	C(CCHO)(OCo)(O)	112.8480	0.000	1	112.8480	0.000	1	111.4475	5.090	4	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:O-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(ONiH)(COO)(H)	C(CCHO)(COO)(H)2	C(CCHO)(ONi)(O)	C(CCHH)(ONiH)(COO)(H)	C(CCHO)(COO)(H)2	C(CCHO)(ONi)(O)	111.8670	0.000	1	111.8670	0.000	1	111.4475	5.090	4	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:1:	C-4:O-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(OSrH)(COO)(H)	C(CCHO)(COO)(H)2	C(CCHO)(OSr)(O)	C(CCHH)(OSrH)(COO)(H)	C(CCHO)(COO)(H)2	C(CCHO)(OSr)(O)	110.5375	3.388	2	110.5375	11.477	2	111.4475	5.090	4	111.0775	3.679	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:2:2:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(CCC)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(OIr)(OC)	C(CCHH)(CCC)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(OIr)(OC)	111.4450	0.000	1	111.4450	0.000	1	111.4450	0.000	1	111.4450	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(CCH)(H)	109.2650	0.000	1	109.2650	0.000	1	112.2808	5.206	5	110.5130	7.481	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)2(H)	C(CCCH)(CCC)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CCH)2(H)	C(CCCH)(CCC)(H)2	C(CCCH)(CCH)(H)	113.0348	1.775	4	113.0348	3.152	4	112.2808	5.206	5	110.5130	7.481	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(CCH)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(CCH)(H)2	C(CCHN)(NCH)(O)	110.8040	0.000	1	110.8040	0.000	1	110.5629	4.077	9	110.5130	7.481	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CCH)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CCH)(H)2	C(CCHN)(NCH)(O)	112.5005	3.037	2	112.5005	9.224	2	110.5629	4.077	9	110.5130	7.481	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(NCH)(O)	110.8795	2.255	2	110.8795	5.085	2	110.5629	4.077	9	110.5130	7.481	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(COO)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(COO)(H)2	C(CCHN)(NCH)(O)	109.3755	1.278	4	109.3755	1.633	4	110.5629	4.077	9	110.5130	7.481	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:S-3:H-1:H-1:	C-4:N-3:O-1:	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(SCN)(H)2	C(CCHN)(NHH)(O)	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(SCN)(H)2	C(CCHN)(NHH)(O)	105.8690	0.000	2	105.8690	0.000	2	105.8690	0.000	2	110.5130	7.481	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(CIrC)(COO)	C(CCHH)(CCC)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(CIrC)(COO)	111.6030	0.000	1	111.6030	0.000	1	111.6030	0.000	1	111.6030	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)2(H)	C(CCCH)(COO)(H)2	C(CCCH)(CH3)(O)	C(CCHH)(CCO)2(H)	C(CCCH)(COO)(H)2	C(CCCH)(CH3)(O)	111.3450	0.499	2	111.3450	0.249	2	111.3450	0.249	2	111.3450	0.249	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(CH3)(CHH)	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(CH3)(CHH)	108.2490	0.000	1	108.2490	0.000	1	108.2490	0.000	1	108.2490	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:2:1:	4:2:1:	C-4:O-3:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(OCoH)(COO)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(OCo)(O)	C(CCHO)(OCoH)(COO)(H)	C(CCHO)(COO)(OH)(H)	C(CCHO)(OCo)(O)	108.2030	0.573	2	108.2030	0.328	2	108.2030	0.328	2	108.2030	0.328	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(NCC)(H)	C(CCHN)(COO)(OH)(H)	C(CCHN)(CCH)(H)	C(CCHO)(CCH)(NCC)(H)	C(CCHN)(COO)(OH)(H)	C(CCHN)(CCH)(H)	109.4450	0.000	1	109.4450	0.000	1	109.4450	0.000	1	109.4450	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:3:1:	2:4:4:	C-4:C-3:C-3:H-1:	C-4:C-3:C-3:H-1:	N-2:C-4:C-4:	C(CCCH)(CCN)2(H)	C(CCCH)(CCN)2(H)	C(NC[6a])(CCCH)(CH3)	C(CCCH)(CCN)2(H)	C(CCCH)(CCN)2(H)	C(NC[6a])(CCCH)(CH3)	114.7325	1.540	4	114.7325	2.372	4	114.7325	2.372	4	114.7325	2.372	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:3:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C(CCHN)(CNO)(COO)(H)	C(CCCH)(COO)(NHS)(H)	C(NC[6a]H)(CCCH)(O)	C(CCHN)(CNO)(COO)(H)	C(CCCH)(COO)(NHS)(H)	C(NC[6a]H)(CCCH)(O)	109.3330	0.000	1	109.3330	0.000	1	109.3330	0.000	1	109.3330	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)2(H)	C(CCCH)(COO)2(H)	C(CCCH)(OMn)(O)	C(CCCH)(COO)2(H)	C(CCCH)(COO)2(H)	C(CCCH)(OMn)(O)	112.8000	0.249	2	112.8000	0.062	2	112.8000	0.062	2	112.8293	4.076	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(CNO)(COO)(H)	C(CCCH)(COO)(NHS)(H)	C(CCCH)(OC)(O)	C(CCHN)(CNO)(COO)(H)	C(CCCH)(COO)(NHS)(H)	C(CCCH)(OC)(O)	115.7350	0.000	1	115.7350	0.000	1	115.7350	0.000	1	112.8293	4.076	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:3:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NHS)(H)	C(CCHN)(CNO)(COO)(H)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NHS)(H)	C(CCHN)(CNO)(COO)(H)	C(CCHN)(OC)(O)	114.3160	0.000	1	114.3160	0.000	1	114.3160	0.000	1	112.8293	4.076	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:3:1:	4:2:1:	C-4:O-3:C-3:H-1:	C-4:O-3:C-3:H-1:	C-4:O-2:O-1:	C(CCHO)(OMgH)(COO)(H)	C(CCHO)(OMgH)(COO)(H)	C(CCHO)(OMg)(O)	C(CCHO)(OMgH)(COO)(H)	C(CCHO)(OMgH)(COO)(H)	C(CCHO)(OMg)(O)	110.6625	0.524	2	110.6625	0.275	2	110.6625	0.275	2	112.8293	4.076	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)2(H)	C(CCCH)(CNO)2(H)	C(CCCH)(NNiC)(O)	C(CCCH)(CNO)2(H)	C(CCCH)(CNO)2(H)	C(CCCH)(NNiC)(O)	109.9605	1.876	2	109.9605	3.519	2	109.9605	3.519	2	109.9605	3.519	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:3:2:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-3:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)2(H)	C(CCCH)(COO)2(OH)	C(CCCH)(OC)(O)	C(CCCO)(COO)2(H)	C(CCCH)(COO)2(OH)	C(CCCH)(OC)(O)	111.0075	2.029	2	111.0075	4.116	2	111.0075	4.116	2	111.0493	2.063	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:3:2:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-3:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(NCC)(H)	C(CCHN)(CCH)(COO)(OH)	C(CCHN)(OC)(O)	C(CCCO)(COO)(NCC)(H)	C(CCHN)(CCH)(COO)(OH)	C(CCHN)(OC)(O)	111.1330	0.000	1	111.1330	0.000	1	111.1330	0.000	1	111.0493	2.063	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]C[5]H)(COO)2(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]C[5]H)(COO)2(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(OC)(O)	111.6980	0.136	2	111.6980	0.018	2	111.6980	0.018	2	111.6980	0.018	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	2:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)2(H)	C(CCCH)(CCHH)(H)2	C(OC[6])(CCCH)(O)	C(CCHH)(COO)2(H)	C(CCCH)(CCHH)(H)2	C(OC[6])(CCCH)(O)	110.4200	1.919	2	110.4200	3.683	2	111.1068	2.113	4	111.1078	1.585	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	2:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)2(H)	C(CCCH)(CH3)(H)2	C(OC[6a])(CCCH)(O)	C(CCHH)(COO)2(H)	C(CCCH)(CH3)(H)2	C(OC[6a])(CCCH)(O)	111.7935	0.878	2	111.7935	0.770	2	111.1068	2.113	4	111.1078	1.585	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	2:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(OC[5])(CCHN)(O)	C(CCHH)(COO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(OC[5])(CCHN)(O)	111.1120	0.000	1	111.1120	0.000	1	111.1120	0.000	1	111.1078	1.585	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	2:4:4:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	N-2:C-4:C-4:	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(NN[5a])(CCCH)(CH3)	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(NN[5a])(CCCH)(CH3)	113.3210	0.000	1	113.3210	0.000	1	113.3210	0.000	1	113.3210	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(NC[5a]C)(CCCH)(O)	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(NC[5a]C)(CCCH)(O)	113.0610	0.000	1	113.0610	0.000	1	111.6226	2.201	10	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CH3)(H)2	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CH3)(H)2	C(NC[6a]C)(CCCH)(O)	111.9400	0.000	1	111.9400	0.000	1	111.6226	2.201	10	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)2(H)	C(CCCH)(CCHH)(H)2	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CNO)2(H)	C(CCCH)(CCHH)(H)2	C(NC[6a]C)(CCCH)(O)	111.8545	1.235	6	111.8545	1.525	6	111.6226	2.201	10	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)2(H)	C(CCCH)(CHHO)(H)2	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CNO)2(H)	C(CCCH)(CHHO)(H)2	C(NC[6a]C)(CCCH)(O)	110.0490	2.178	2	110.0490	4.743	2	111.6226	2.201	10	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[5]HH)(CNO)2(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C(NC[6a]C)(CCCH)(O)	C(CC[5]HH)(CNO)2(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C(NC[6a]C)(CCCH)(O)	112.3382	0.570	4	112.3382	0.325	4	112.3382	0.325	4	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	S-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CHHS)(CCH)(CNO)(H)	C(SC[6a]OO)(CCCH)(H)2	C(CC[6a]2)(CCCH)(H)	C(CHHS)(CCH)(CNO)(H)	C(SC[6a]OO)(CCCH)(H)2	C(CC[6a]2)(CCCH)(H)	114.1400	0.000	1	114.1400	0.000	1	114.1400	0.000	1	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-3:H-1:	S-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHS)(CCH)(CNO)(H)	C(SC[6a]OO)(CCCH)(H)2	C(NC[6a]C)(CCCH)(O)	C(CHHS)(CCH)(CNO)(H)	C(SC[6a]OO)(CCCH)(H)2	C(NC[6a]C)(CCCH)(O)	109.3220	0.000	1	109.3220	0.000	1	109.3220	0.000	1	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:Cl-1:H-1:	C-3:C-4:H-1:	C(CClCH)(CCH)(NHS)(H)	C(CCCH)(CCHN)(Cl)(H)	C(CC[6a]H)(CCHN)(H)	C(CClCH)(CCH)(NHS)(H)	C(CCCH)(CCHN)(Cl)(H)	C(CC[6a]H)(CCHN)(H)	112.0100	0.000	1	112.0100	0.000	1	112.0100	0.000	1	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(NCC)(H)	C(CCHN)(CHHN)(H)2	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NCC)(H)	C(CCHN)(CHHN)(H)2	C(CC[6a]H)(CCHN)(H)	111.7190	0.000	1	111.7190	0.000	1	112.6300	1.660	2	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(NHS)(H)	C(CCHN)(CH3)(H)2	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NHS)(H)	C(CCHN)(CH3)(H)2	C(CC[6a]H)(CCHN)(H)	113.5410	0.000	1	113.5410	0.000	1	112.6300	1.660	2	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(NC[5]C)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(NC[5]C)(CCHN)(O)	107.7980	0.815	2	107.7980	0.664	2	110.1094	3.693	17	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(NC[5]H)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(NC[5]H)(CCHN)(O)	109.9882	1.923	10	109.9882	3.697	10	110.1094	3.693	17	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(NC[6a]H)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(NC[6a]H)(CCHN)(O)	110.8780	1.743	3	110.8780	3.036	3	110.1094	3.693	17	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CHHS)(H)2	C(NC[6a]C)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CHHS)(H)2	C(NC[6a]C)(CCHN)(O)	111.8735	0.496	2	111.8735	0.246	2	110.1094	3.693	17	111.0603	3.570	36	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:3:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:C-3:	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CH3)(H)2	C(NC[6a]H)(CCCH)(CCH)	C(CCHH)(CCN)(CNO)(H)	C(CCCH)(CH3)(H)2	C(NC[6a]H)(CCCH)(CCH)	115.5770	0.000	1	115.5770	0.000	1	115.5770	0.000	1	111.9133	6.699	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	3:4:3:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(NCH)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CC[6a]C)(CCHN)(CCH)	C(CCHH)(CCC)(NCH)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CC[6a]C)(CCHN)(CCH)	110.6920	1.049	3	110.6920	1.100	3	110.6920	1.100	3	111.9133	6.699	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CCHH)(CHH)(NCH)(H)	C(CCCN)(CCHN)(H)2	C(CCHN)(H)2	C(CCHH)(CHH)(NCH)(H)	C(CCCN)(CCHN)(H)2	C(CCHN)(H)2	109.8930	0.000	1	109.8930	0.000	1	109.8930	0.000	1	110.1837	3.188	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:O-1:	C(CCHH)(CHO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(H)(O)	C(CCHH)(CHO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(H)(O)	109.4530	0.000	1	109.4530	0.000	1	109.4530	0.000	1	110.1837	3.188	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(O)2	C(CCHH)(COO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(O)2	109.7136	1.257	14	109.7136	1.579	14	110.1414	3.257	36	110.1837	3.188	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(O)2	C(CCHH)(COO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(O)2	111.4656	2.240	9	111.4656	5.016	9	110.1414	3.257	36	110.1837	3.188	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(O)2	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(O)2	110.1230	1.209	3	110.1230	1.463	3	110.1414	3.257	36	110.1837	3.188	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(O)2	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(O)2	110.7995	0.963	6	110.7995	0.927	6	110.1414	3.257	36	110.1837	3.188	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(NCH)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(O)2	C(CCHH)(COO)(NCH)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(O)2	107.7413	0.579	3	107.7413	0.335	3	110.1414	3.257	36	110.1837	3.188	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(NHH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(O)2	C(CCHH)(COO)(NHH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(O)2	107.5200	0.000	1	107.5200	0.000	1	110.1414	3.257	36	110.1837	3.188	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:1:1:	C-4:N-3:C-3:H-1:	C-4:O-4:H-1:H-1:	C-4:H-1:H-1:	C(CHHO)(NNiC)(CHH)(H)	C(CCHN)(ONi3)(H)2	C(CCHN)(H)2	C(CHHO)(NNiC)(CHH)(H)	C(CCHN)(ONi3)(H)2	C(CCHN)(H)2	112.7290	0.000	1	112.7290	0.000	1	112.7290	0.000	1	110.1837	3.188	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:Cl-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(Cl)	C(CC[6a]HO)(CClCC)(H)2	C(CClCC)(OC)(O)	C(CCHH)(COO)2(Cl)	C(CC[6a]HO)(CClCC)(H)2	C(CClCC)(OC)(O)	111.6630	3.096	2	111.6630	9.583	2	111.2827	6.002	4	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:Cl-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(Cl)	C(CN[5]ClH)(CClCC)(H)2	C(CClCC)(OC)(O)	C(CCHH)(COO)2(Cl)	C(CN[5]ClH)(CClCC)(H)2	C(CClCC)(OC)(O)	110.9025	2.801	2	110.9025	7.845	2	111.2827	6.002	4	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:F-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(F)	C(CCCF)(CCHH)(H)2	C(CCCF)(OC)(O)	C(CCHH)(COO)2(F)	C(CCCF)(CCHH)(H)2	C(CCCF)(OC)(O)	111.8725	3.811	2	111.8725	14.521	2	111.6142	8.014	4	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:F-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(F)	C(CCCF)(CHHN)(H)2	C(CCCF)(OC)(O)	C(CCHH)(COO)2(F)	C(CCCF)(CHHN)(H)2	C(CCCF)(OC)(O)	111.3560	3.042	2	111.3560	9.254	2	111.6142	8.014	4	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OCu)(O)	C(CCHH)(COO)2(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OCu)(O)	111.7970	0.382	2	111.7970	0.146	2	112.1180	1.488	20	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(H)	C(CCCH)(CH3)(H)2	C(CCCH)(OH)(O)	C(CCHH)(COO)2(H)	C(CCCH)(CH3)(H)2	C(CCCH)(OH)(O)	112.4073	0.927	6	112.4073	0.860	6	112.1180	1.488	20	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(H)	C(CCCH)2(H)2	C(CCCH)(OC)(O)	C(CCHH)(COO)2(H)	C(CCCH)2(H)2	C(CCCH)(OC)(O)	111.9030	0.969	2	111.9030	0.938	2	112.1180	1.488	20	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(H)	C(CC[5a]CH)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CCHH)(COO)2(H)	C(CC[5a]CH)(CCCH)(H)2	C(CCCH)(OC)(O)	112.0300	1.058	2	112.0300	1.119	2	112.1180	1.488	20	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(H)	C(CC[5a]C[6a]H)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CCHH)(COO)2(H)	C(CC[5a]C[6a]H)(CCCH)(H)2	C(CCCH)(OC)(O)	110.9035	1.187	2	110.9035	1.410	2	112.1180	1.488	20	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(H)	C(CC[6a]HH)(CCCH)(H)2	C(CCCH)(OZn)(O)	C(CCHH)(COO)2(H)	C(CC[6a]HH)(CCCH)(H)2	C(CCCH)(OZn)(O)	113.4910	0.938	2	113.4910	0.879	2	112.1180	1.488	20	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(H)	C(CC[6a]HN)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CCHH)(COO)2(H)	C(CC[6a]HN)(CCCH)(H)2	C(CCCH)(OC)(O)	111.4090	2.688	2	111.4090	7.228	2	112.1180	1.488	20	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(H)	C(CN[5a]HH)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CCHH)(COO)2(H)	C(CN[5a]HH)(CCCH)(H)2	C(CCCH)(OC)(O)	112.4245	1.879	2	112.4245	3.530	2	112.1180	1.488	20	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)2(H)	C(C[5]C[5,6a]C[5]H)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[5]HH)(COO)2(H)	C(C[5]C[5,6a]C[5]H)(CCCH)(H)2	C(CCCH)(OC)(O)	107.2925	2.503	4	107.2925	6.265	4	107.2925	6.265	4	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6,6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6,6]HH)(COO)2(H)	C(C[6,6]C[6,6]C[6]2)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6,6]HH)(COO)2(H)	C(C[6,6]C[6,6]C[6]2)(CCCH)(H)2	C(CCCH)(OC)(O)	112.2510	0.849	2	112.2510	0.720	2	112.2510	0.720	2	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)2(H)	C(C[6]C[5,6]O[6]H)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6]HH)(COO)2(H)	C(C[6]C[5,6]O[6]H)(CCCH)(H)2	C(CCCH)(OC)(O)	112.5645	0.207	2	112.5645	0.043	2	112.4952	5.201	6	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)2(H)	C(C[6]C[6,6a]2H)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6]HH)(COO)2(H)	C(C[6]C[6,6a]2H)(CCCH)(H)2	C(CCCH)(OC)(O)	114.2700	2.131	2	114.2700	4.542	2	112.4952	5.201	6	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)2(H)	C(C[6]C[6,6a]C[6]H)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6]HH)(COO)2(H)	C(C[6]C[6,6a]C[6]H)(CCCH)(H)2	C(CCCH)(OC)(O)	110.6510	2.882	2	110.6510	8.307	2	112.4952	5.201	6	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	As-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CAsHH)(COO)(NCH)(H)	C(AsC[6a]2Rh)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CAsHH)(COO)(NCH)(H)	C(AsC[6a]2Rh)(CCHN)(H)2	C(CCHN)(OC)(O)	106.7690	0.000	1	106.7690	0.000	1	106.7690	0.000	1	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCC)(H)	C(CCCF)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCC)(H)	C(CCCF)(CCHN)(H)2	C(CCHN)(OC)(O)	113.6560	0.000	1	113.6560	0.000	1	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCC)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCC)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OC)(O)	111.8450	0.697	3	111.8450	0.486	3	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCC)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCC)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OH)(O)	110.0075	1.757	2	110.0075	3.088	2	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCC)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCC)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OC)(O)	114.3055	1.930	2	114.3055	3.724	2	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OC)(O)	110.2333	1.758	54	110.2333	3.091	54	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OH)(O)	111.1414	2.007	15	111.1414	4.027	15	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ON)(O)	C(CCHH)(COO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ON)(O)	107.8200	0.000	1	107.8200	0.000	1	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCFH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	C(CCFH)(CCHN)(H)2	C(CCHN)(OC)(O)	113.3058	0.245	5	113.3058	0.060	5	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OC)(O)	110.3538	1.997	17	110.3538	3.989	17	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OH)(O)	110.5467	1.666	12	110.5467	2.776	12	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CCHO)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CCHO)(H)2	C(CCHN)(OC)(O)	113.5680	0.000	1	113.5680	0.000	1	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(OC)(O)	111.1530	0.406	2	111.1530	0.165	2	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OC)(O)	111.4780	0.504	4	111.4780	0.254	4	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OH)(O)	112.1740	0.000	1	112.1740	0.000	1	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CC[5]HH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	C(CC[5]HH)(CCHN)(H)2	C(CCHN)(OC)(O)	106.3640	0.000	1	106.3640	0.000	1	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(OC)(O)	114.2420	0.000	1	114.2420	0.000	1	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCH)(H)	C(CP[5]HH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	C(CP[5]HH)(CCHN)(H)2	C(CCHN)(OC)(O)	113.0330	0.000	1	113.0330	0.000	1	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCS)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCS)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OC)(O)	113.4120	0.000	1	113.4120	0.000	1	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCS)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCS)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OC)(O)	112.7880	0.143	2	112.7880	0.020	2	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCS)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCS)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OH)(O)	112.9390	0.000	1	112.9390	0.000	1	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NCS)(H)	C(CCHN)(CHHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCS)(H)	C(CCHN)(CHHN)(H)2	C(CCHN)(OC)(O)	113.5160	0.000	1	113.5160	0.000	1	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NHP)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHP)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OC)(O)	108.2900	3.169	2	108.2900	10.044	2	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NHS)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHS)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OC)(O)	111.6315	0.807	2	111.6315	0.651	2	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NHS)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CCHH)(COO)(NHS)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OH)(O)	107.1912	1.106	4	107.1912	1.224	4	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NHS)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ONi)(O)	C(CCHH)(COO)(NHS)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ONi)(O)	106.8120	0.000	1	106.8120	0.000	1	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NHS)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CCHH)(COO)(NHS)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OH)(O)	113.1233	0.599	3	113.1233	0.359	3	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NHS)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHS)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OC)(O)	108.9650	0.000	1	108.9650	0.000	1	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)(NHS)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OH)(O)	C(CCHH)(COO)(NHS)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OH)(O)	108.5875	1.168	4	108.5875	1.363	4	110.6594	4.421	145	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:S-2:O-1:	C(CCHH)(COS)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(SH)(O)	C(CCHH)(COS)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(SH)(O)	110.1620	0.714	2	110.1620	0.510	2	110.1620	0.510	2	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(NCH)(H)	C(C[5]C[5]O[5]H)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NCH)(H)	C(C[5]C[5]O[5]H)(CCHN)(H)2	C(CCHN)(OC)(O)	111.8260	0.000	1	111.8260	0.000	1	111.8260	0.000	1	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(NCH)(H)	C(C[6]C[6]2F)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6]HH)(COO)(NCH)(H)	C(C[6]C[6]2F)(CCHN)(H)2	C(CCHN)(OC)(O)	110.2570	0.000	1	110.2570	0.000	1	110.6306	3.015	10	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(NCH)(H)	C(C[6]C[6]2H)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6]HH)(COO)(NCH)(H)	C(C[6]C[6]2H)(CCHN)(H)2	C(CCHN)(OC)(O)	109.9840	1.783	6	109.9840	3.178	6	110.6306	3.015	10	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(NCH)(H)	C(C[6]C[6]2O)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6]HH)(COO)(NCH)(H)	C(C[6]C[6]2O)(CCHN)(H)2	C(CCHN)(OC)(O)	113.1290	0.000	1	113.1290	0.000	1	110.6306	3.015	10	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:C-3:N-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(NCH)(H)	C(C[6]C[6]2Ru)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6]HH)(COO)(NCH)(H)	C(C[6]C[6]2Ru)(CCHN)(H)2	C(CCHN)(OC)(O)	111.5080	0.904	2	111.5080	0.817	2	110.6306	3.015	10	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NCuC)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OCu)(O)	C(CCHH)(NCuC)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OCu)(O)	111.8880	1.197	3	111.8880	1.432	3	111.0648	2.915	16	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NCuC)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OCu)(O)	C(CCHH)(NCuC)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OCu)(O)	109.7180	0.000	1	109.7180	0.000	1	111.0648	2.915	16	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NNiC)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ONi)(O)	C(CCHH)(NNiC)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ONi)(O)	110.6180	0.000	1	110.6180	0.000	1	111.0648	2.915	16	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NNiC)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(ONi)(O)	C(CCHH)(NNiC)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(ONi)(O)	110.7620	1.278	2	110.7620	1.634	2	111.0648	2.915	16	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NNiC)(COO)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(ONi)(O)	C(CCHH)(NNiC)(COO)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(ONi)(O)	109.4600	0.000	1	109.4600	0.000	1	111.0648	2.915	16	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NNiC)(COO)(H)	C(CCHN)(CHHO)(H)2	C(CCHN)(ONi)(O)	C(CCHH)(NNiC)(COO)(H)	C(CCHN)(CHHO)(H)2	C(CCHN)(ONi)(O)	111.0850	0.683	2	111.0850	0.467	2	111.0648	2.915	16	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NNiC)(COO)(H)	C(CC[6a]CC)(CCHN)(H)2	C(CCHN)(ONi)(O)	C(CCHH)(NNiC)(COO)(H)	C(CC[6a]CC)(CCHN)(H)2	C(CCHN)(ONi)(O)	114.2970	0.000	1	114.2970	0.000	1	111.0648	2.915	16	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NPtC)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OC)(O)	C(CCHH)(NPtC)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OC)(O)	114.2340	0.000	1	114.2340	0.000	1	111.0648	2.915	16	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NSnC)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OSn)(O)	C(CCHH)(NSnC)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OSn)(O)	111.6740	0.000	1	111.6740	0.000	1	111.0648	2.915	16	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NSnC)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OSn)(O)	C(CCHH)(NSnC)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OSn)(O)	109.9030	0.000	1	109.9030	0.000	1	111.0648	2.915	16	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NZnC)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OZn)(O)	C(CCHH)(NZnC)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OZn)(O)	108.8870	0.501	2	108.8870	0.251	2	111.0648	2.915	16	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(NNiC)(COO)(H)	C(C[6]C[6]2C)(CCHN)(H)2	C(CCHN)(ONi)(O)	C(CC[6]HH)(NNiC)(COO)(H)	C(C[6]C[6]2C)(CCHN)(H)2	C(CCHN)(ONi)(O)	115.4960	0.000	1	115.4960	0.000	1	112.8135	14.392	2	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:1:	C-4:N-3:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(NNiC)(COO)(H)	C(C[6]C[6]2H)(CCHN)(H)2	C(CCHN)(ONi)(O)	C(CC[6]HH)(NNiC)(COO)(H)	C(C[6]C[6]2H)(CCHN)(H)2	C(CCHN)(ONi)(O)	110.1310	0.000	1	110.1310	0.000	1	112.8135	14.392	2	110.8575	4.523	217	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:2:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(COO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OPd)2	C(CCHH)(COO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OPd)2	110.1350	0.000	1	110.1350	0.000	1	111.0720	1.756	2	111.0720	1.756	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:2:2:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(COO)(NHP)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ORh)(OC)	C(CCHH)(COO)(NHP)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ORh)(OC)	112.0090	0.000	1	112.0090	0.000	1	111.0720	1.756	2	111.0720	1.756	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)2(H)	C(CCCH)(CH3)(H)2	C(CCCH)(NHH)(O)	C(CCHH)(CNO)2(H)	C(CCCH)(CH3)(H)2	C(CCCH)(NHH)(O)	111.1940	0.150	2	111.1940	0.022	2	111.1940	0.022	2	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:Br-1:H-1:	C-4:C-3:H-1:	C(CBrCH)(CCH)(NHS)(H)	C(CCHN)(CHHO)(Br)(H)	C(CCHN)(CCH)(H)	C(CBrCH)(CCH)(NHS)(H)	C(CCHN)(CHHO)(Br)(H)	C(CCHN)(CCH)(H)	115.4240	0.000	1	115.4240	0.000	1	115.4240	0.000	1	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(NCC)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCC)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(CCH)(H)	112.2485	1.541	2	112.2485	2.374	2	111.7692	1.044	15	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(CCH)(H)	111.6640	1.330	6	111.6640	1.768	6	111.7692	1.044	15	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(CCH)(H)	111.9308	0.719	5	111.9308	0.517	5	111.7692	1.044	15	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(NCO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(CHH)(H)	C(CCHH)(CCH)(NCO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(CHH)(H)	111.0670	0.000	1	111.0670	0.000	1	111.7692	1.044	15	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(NHS)(H)	C(CCHN)(CHHO)(H)2	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NHS)(H)	C(CCHN)(CHHO)(H)2	C(CCHN)(CCH)(H)	111.3360	0.000	1	111.3360	0.000	1	111.7692	1.044	15	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(NCH)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(CHN)(O)	C(CCHH)(CCO)(NCH)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(CHN)(O)	108.4820	0.000	1	108.4820	0.000	1	108.4820	0.000	1	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCC)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCC)(O)	C(CCHH)(CNO)(NCC)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCC)(O)	110.4160	0.000	1	110.4160	0.000	1	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCC)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCC)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCH)(O)	111.3055	1.312	2	111.3055	1.721	2	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCC)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCC)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NCH)(O)	111.4930	0.130	2	111.4930	0.017	2	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(NCH)(O)	110.5490	0.000	1	110.5490	0.000	1	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCC)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCC)(O)	109.3372	1.542	21	109.3372	2.377	21	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCH)(O)	110.6066	1.457	126	110.6066	2.124	126	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NHH)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NHH)(O)	108.6912	1.502	4	108.6912	2.257	4	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NHN)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NHN)(O)	109.9730	0.000	1	109.9730	0.000	1	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NCC)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NCC)(O)	108.3360	0.000	1	108.3360	0.000	1	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NCH)(O)	110.4991	2.411	21	110.4991	5.811	21	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NHH)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NHH)(O)	109.5800	0.000	1	109.5800	0.000	1	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(NCO)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(NCO)(O)	109.1830	0.000	1	109.1830	0.000	1	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(NCH)(O)	108.7210	0.673	2	108.7210	0.453	2	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCH)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(NCH)(O)	107.3445	0.042	2	107.3445	0.002	2	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NCH)(H)	C(CSeHH)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCH)(H)	C(CSeHH)(CCHN)(H)2	C(CCHN)(NCH)(O)	109.9060	0.000	1	109.9060	0.000	1	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CNO)(NHS)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NHN)(O)	C(CCHH)(CNO)(NHS)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NHN)(O)	113.2200	0.000	1	113.2200	0.000	1	110.3545	2.791	188	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:I-1:	C-4:N-3:O-1:	C(CCHI)(CNO)(NCH)(H)	C(CCHN)(CCHO)(H)(I)	C(CCHN)(NCH)(O)	C(CCHI)(CNO)(NCH)(H)	C(CCHN)(CCHO)(H)(I)	C(CCHN)(NCH)(O)	115.1160	0.000	1	115.1160	0.000	1	115.1160	0.000	1	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:O-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(CH3)(H)(O)	C(CCHN)(NHH)(O)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(CH3)(H)(O)	C(CCHN)(NHH)(O)	107.6200	0.000	1	107.6200	0.000	1	107.6200	0.000	1	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[5,6]HH)(CNO)(NCH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHN)(H)2	C(CCHN)(NCC)(O)	C(CC[5,6]HH)(CNO)(NCH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHN)(H)2	C(CCHN)(NCC)(O)	112.4580	0.000	1	112.4580	0.000	1	112.4580	0.000	1	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:1:	C-4:N-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(NNiC)(CNO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NNiC)(O)	C(CCHH)(NNiC)(CNO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NNiC)(O)	113.0710	0.000	1	113.0710	0.000	1	113.0710	0.000	1	110.5106	3.019	211	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:3:3:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CIrC)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CIrC)(COO)	C(CCHH)(CIrC)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CIrC)(COO)	106.2600	0.000	1	106.2600	0.000	1	106.2600	0.000	1	106.2600	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)2(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)2(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHH)(O)	112.1410	0.000	1	112.1410	0.000	1	111.4067	1.108	6	111.3107	2.957	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)2(H)	C(CCCH)(CCHH)(H)2	C(CCCH)2(O)	C(CCHH)(CCO)2(H)	C(CCCH)(CCHH)(H)2	C(CCCH)2(O)	111.3300	0.000	1	111.3300	0.000	1	111.4067	1.108	6	111.3107	2.957	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)2(H)	C(CCCH)2(H)2	C(CCCH)(CH3)(O)	C(CCHH)(CCO)2(H)	C(CCCH)2(H)2	C(CCCH)(CH3)(O)	111.2422	1.276	4	111.2422	1.629	4	111.4067	1.108	6	111.3107	2.957	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHH)(CCHN)(O)	C(CCHH)(CCO)(NCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHH)(CCHN)(O)	113.8070	0.000	1	113.8070	0.000	1	113.8070	0.000	1	111.3107	2.957	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:4:1:	C-4:S-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(SIr2)(CCO)(H)	C(CCHH)(CCHS)(H)2	C(CCHS)(CH3)(O)	C(CCHH)(SIr2)(CCO)(H)	C(CCHH)(CCHS)(H)2	C(CCHS)(CH3)(O)	109.7745	2.666	2	109.7745	7.110	2	109.7745	7.110	2	111.3107	2.957	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:4:2:	C-4:C-3:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CCHH)(CCN)2(H)	C(CCCH)(CH3)(H)2	C(CCCH)(CH3)(NC)	C(CCHH)(CCN)2(H)	C(CCCH)(CH3)(H)2	C(CCCH)(CH3)(NC)	116.7430	0.134	2	116.7430	0.018	2	116.7430	0.018	2	116.7430	0.018	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:1:1:	4:4:3:	C-4:O-3:C-3:H-1:	C-4:C-4:H-1:H-1:	P-4:C-4:C-3:	C(CCHH)(OOsH)(CCP)(H)	C(CCHO)(CH3)(H)2	C(PC[6a]3)(CCHO)(COsH)	C(CCHH)(OOsH)(CCP)(H)	C(CCHO)(CH3)(H)2	C(PC[6a]3)(CCHO)(COsH)	115.9580	0.000	1	115.9580	0.000	1	115.9580	0.000	1	115.9580	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(CCH)(NCH)(H)	C(CCCH)(CCHN)(OH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHO)(CCH)(NCH)(H)	C(CCCH)(CCHN)(OH)(H)	C(CC[6a]H)(CCHN)(H)	111.1890	0.000	1	111.1890	0.000	1	111.1890	0.000	1	111.1890	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-1:O-1:	C(CCHO)(COO)(NCH)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(O)2	C(CCHO)(COO)(NCH)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(O)2	110.1583	0.857	9	110.1583	0.735	9	110.1583	0.735	9	110.1583	0.735	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[5]HO)(CCH)(COO)(H)	C(C[5]C[5]O[5]H)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	C(CC[5]HO)(CCH)(COO)(H)	C(C[5]C[5]O[5]H)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	109.2010	0.000	1	109.2010	0.000	1	109.2010	0.000	1	109.5288	0.652	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:O-2:H-1:	C-4:N-2:O-1:	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(CH3)(OC)(H)	C(CCHN)(NC)(O)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(CH3)(OC)(H)	C(CCHN)(NC)(O)	110.7230	0.000	1	110.7230	0.000	1	110.7230	0.000	1	109.5288	0.652	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(NCH)(H)	C(CCHN)(CH3)(OC)(H)	C(CCHN)(OC)(O)	C(CCHO)(COO)(NCH)(H)	C(CCHN)(CH3)(OC)(H)	C(CCHN)(OC)(O)	109.9270	0.113	2	109.9270	0.013	2	109.4326	0.613	9	109.5288	0.652	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(NCH)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(OC)(O)	C(CCHO)(COO)(NCH)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(OC)(O)	109.5290	0.468	3	109.5290	0.219	3	109.4326	0.613	9	109.5288	0.652	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(NCH)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(OH)(O)	C(CCHO)(COO)(NCH)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(OH)(O)	109.7860	0.000	1	109.7860	0.000	1	109.4326	0.613	9	109.5288	0.652	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(NCS)(H)	C(CCHN)(CH3)(OC)(H)	C(CCHN)(OC)(O)	C(CCHO)(COO)(NCS)(H)	C(CCHN)(CH3)(OC)(H)	C(CCHN)(OC)(O)	108.1915	0.070	2	108.1915	0.005	2	109.4326	0.613	9	109.5288	0.652	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(NHS)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(OH)(O)	C(CCHO)(COO)(NHS)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(OH)(O)	110.2830	0.000	1	110.2830	0.000	1	109.4326	0.613	9	109.5288	0.652	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	4:3:1:	C-4:C-3:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[5]HO)(CCH)(COO)(H)	C(C[5]C[5]O[5]H)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	C(CC[5]HO)(CCH)(COO)(H)	C(C[5]C[5]O[5]H)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	111.9340	0.000	1	111.9340	0.000	1	111.9340	0.000	1	111.0734	1.004	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-2:Cl-1:	C-4:N-3:O-1:	C(CClCC)(CNO)(NHS)(H)	C(CCHN)(CH3)(CC)(Cl)	C(CCHN)(NCH)(O)	C(CClCC)(CNO)(NHS)(H)	C(CCHN)(CH3)(CC)(Cl)	C(CCHN)(NCH)(O)	110.5140	0.000	1	110.5140	0.000	1	110.5140	0.000	1	111.0734	1.004	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(CH3)(OC)(H)	C(CCHN)(NCH)(O)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(CH3)(OC)(H)	C(CCHN)(NCH)(O)	111.3200	0.932	2	111.3200	0.869	2	111.0132	1.239	5	111.0734	1.004	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(NCH)(O)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(NCH)(O)	112.3830	0.000	1	112.3830	0.000	1	111.0132	1.239	5	111.0734	1.004	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(CH3)(OS)(H)	C(CCHN)(NCH)(O)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(CH3)(OS)(H)	C(CCHN)(NCH)(O)	110.0215	0.234	2	110.0215	0.055	2	111.0132	1.239	5	111.0734	1.004	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:2:2:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:O-2:O-2:	C-4:O-2:O-1:	C(CCOO)(COO)(NCH)(H)	C(CCHN)(CF3)(OH)2	C(CCHN)(OC)(O)	C(CCOO)(COO)(NCH)(H)	C(CCHN)(CF3)(OH)2	C(CCHN)(OC)(O)	111.0680	0.000	1	111.0680	0.000	1	111.0680	0.000	1	111.0680	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:N-3:H-1:	C-3:C-4:H-1:	C(CCHN)(CCH)(NCC)(H)	C(CC[6a]HH)(CCHN)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHN)(CCH)(NCC)(H)	C(CC[6a]HH)(CCHN)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	114.4220	0.000	1	114.4220	0.000	1	114.4220	0.000	1	114.4220	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)2(H)	C(CCCH)(CCHH)(CCO)(H)	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	C(CCCH)(CCHH)(CCO)(H)	C(CCCH)(OC)(O)	110.8050	0.402	2	110.8050	0.161	2	111.0345	1.432	10	111.0310	4.436	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)2(H)	C(CCCH)(CF3)(CCH)(H)	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	C(CCCH)(CF3)(CCH)(H)	C(CCCH)(OC)(O)	111.4375	0.450	2	111.4375	0.203	2	111.0345	1.432	10	111.0310	4.436	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)2(H)	C(CCCH)2(CHN)(H)	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	C(CCCH)2(CHN)(H)	C(CCCH)(OC)(O)	110.5635	3.044	2	110.5635	9.267	2	111.0345	1.432	10	111.0310	4.436	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)2(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	111.1833	0.875	4	111.1833	0.766	4	111.0345	1.432	10	111.0310	4.436	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(CCH)(COO)(H)	C(CCCH)(CFFH)(NHS)(H)	C(CCCH)(OC)(O)	C(CCHN)(CCH)(COO)(H)	C(CCCH)(CFFH)(NHS)(H)	C(CCCH)(OC)(O)	105.7870	0.000	1	105.7870	0.000	1	105.7870	0.000	1	111.0310	4.436	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6]CH)(COO)2(H)	C(C[6]C[6,6]C[6]H)(CCCH)(CHN)(H)	C(CCCH)(OC)(O)	C(CC[6]CH)(COO)2(H)	C(C[6]C[6,6]C[6]H)(CCCH)(CHN)(H)	C(CCCH)(OC)(O)	113.2320	2.609	4	113.2320	6.807	4	113.2320	6.807	4	111.0310	4.436	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHN)(COO)2(H)	C(NCoHH)(CCCH)(COO)(H)	C(CCCH)(OC)(O)	C(CCHN)(COO)2(H)	C(NCoHH)(CCCH)(COO)(H)	C(CCCH)(OC)(O)	110.3787	0.474	4	110.3787	0.225	4	110.3787	0.225	4	111.0310	4.436	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	P-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHP)(COO)2(H)	C(PC[6a]2O)(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	C(CCHP)(COO)2(H)	C(PC[6a]2O)(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	111.6295	3.309	2	111.6295	10.947	2	111.6295	10.947	2	111.0310	4.436	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NHS)(H)	C(CCCH)(CCHN)(CCC)(H)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NHS)(H)	C(CCCH)(CCHN)(CCC)(H)	C(CCHN)(OC)(O)	109.0140	0.000	1	109.0140	0.000	1	110.3030	3.105	3	111.0310	4.436	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NHS)(H)	C(CCHH)(CCHN)(CCC)(H)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NHS)(H)	C(CCHH)(CCHN)(CCC)(H)	C(CCHN)(OC)(O)	110.9475	1.928	2	110.9475	3.718	2	110.3030	3.105	3	111.0310	4.436	24	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(COO)(H)	C(CCCH)(CFFH)(NHS)(H)	C(CCCH)(CHH)(H)	C(CCHN)(CCH)(COO)(H)	C(CCCH)(CFFH)(NHS)(H)	C(CCCH)(CHH)(H)	114.1280	0.000	1	114.1280	0.000	1	114.1280	0.000	1	111.7521	1.484	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CC[6]HN)(CCH)2(H)	C(C[6]C[6]2H)(CCCH)(NHS)(H)	C(CCCH)(CHH)(H)	C(CC[6]HN)(CCH)2(H)	C(C[6]C[6]2H)(CCCH)(NHS)(H)	C(CCCH)(CHH)(H)	111.4920	0.086	2	111.4920	0.007	2	111.4920	0.007	2	111.7521	1.484	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(NCC)(H)	C(CCCH)(CCHN)(COO)(H)	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCC)(H)	C(CCCH)(CCHN)(COO)(H)	C(CCHN)(CCH)(H)	110.0820	0.000	1	110.0820	0.000	1	111.2597	1.206	4	111.7521	1.484	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(NCC)(H)	C(CC[6a]CH)(CCHN)(COO)(H)	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCC)(H)	C(CC[6a]CH)(CCHN)(COO)(H)	C(CCHN)(CCH)(H)	112.0180	0.983	2	112.0180	0.966	2	111.2597	1.206	4	111.7521	1.484	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CH3)(CCO)(H)	C(CCHN)(CCC)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CH3)(CCO)(H)	C(CCHN)(CCC)(H)	110.9210	0.000	1	110.9210	0.000	1	111.2597	1.206	4	111.7521	1.484	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)(CCH)(H)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)(CCH)(H)	C(CCHN)(NCH)(O)	111.8660	0.000	1	111.8660	0.000	1	111.8660	0.000	1	111.7521	1.484	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:1:	4:4:2:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:N-2:	C(CCCH)(CCN)(NCC)(H)	C(CCHN)(CC3)(CCH)(H)	C(CCCH)(CCHN)(NC)	C(CCCH)(CCN)(NCC)(H)	C(CCHN)(CC3)(CCH)(H)	C(CCCH)(CCHN)(NC)	116.3000	0.000	1	116.3000	0.000	1	116.3000	0.000	1	116.3000	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:2:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(NHS)(H)	C(CCHN)(CH3)(CCC)(OH)	C(CCHN)(OC)(O)	C(CCCO)(COO)(NHS)(H)	C(CCHN)(CH3)(CCC)(OH)	C(CCHN)(OC)(O)	110.5100	0.000	2	110.5100	0.000	2	110.6077	0.029	3	110.6077	0.029	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:2:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(COO)(NHS)(H)	C(CC[6a]HH)(CCHN)(COO)(OH)	C(CCHN)(OC)(O)	C(CCCO)(COO)(NHS)(H)	C(CC[6a]HH)(CCHN)(COO)(OH)	C(CCHN)(OC)(O)	110.8030	0.000	1	110.8030	0.000	1	110.6077	0.029	3	110.6077	0.029	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:2:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:	C(CCCO)(CCH)(CNO)(H)	C(CCCH)(CCHH)(COO)(OH)	C(CCCH)(CHH)(H)	C(CCCO)(CCH)(CNO)(H)	C(CCCH)(CCHH)(COO)(OH)	C(CCCH)(CHH)(H)	113.0350	0.000	1	113.0350	0.000	1	113.0350	0.000	1	111.8760	2.687	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:3:2:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:O-2:	C-4:N-3:O-1:	C(CCCO)(CCH)(CNO)(H)	C(CCCH)(CCHH)(COO)(OH)	C(CCCH)(NCH)(O)	C(CCCO)(CCH)(CNO)(H)	C(CCCH)(CCHH)(COO)(OH)	C(CCCH)(NCH)(O)	110.7170	0.000	1	110.7170	0.000	1	110.7170	0.000	1	111.8760	2.687	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	2:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	O-2:C-4:O-1:	C(CCCH)(COO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(OC[6])(CCHN)(O)	C(CCCH)(COO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(OC[6])(CCHN)(O)	110.5930	0.000	2	110.5930	0.000	2	110.5930	0.000	2	110.5930	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[5]CH)(CC[6a]O)2(H)	C(C[5]C[5]2Fe)(CCCH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[5]CH)(CC[6a]O)2(H)	C(C[5]C[5]2Fe)(CCCH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(O)	112.2610	1.307	4	112.2610	1.708	4	112.2610	1.708	4	111.2980	3.237	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-3:C-4:H-1:	C(CCCH)(CCH)(NCC)(H)	C(CCHN)(CH3)2(H)	C(CC[3]C)(CCHN)(H)	C(CCCH)(CCH)(NCC)(H)	C(CCHN)(CH3)2(H)	C(CC[3]C)(CCHN)(H)	112.3960	0.000	1	112.3960	0.000	1	112.3960	0.000	1	111.2980	3.237	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]C)(CCHN)(O)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]C)(CCHN)(O)	115.7560	0.000	1	115.7560	0.000	1	111.0917	3.459	24	111.2980	3.237	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]H)(CCHN)(O)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]H)(CCHN)(O)	111.4557	1.465	3	111.4557	2.145	3	111.0917	3.459	24	111.2980	3.237	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(NC[5a]C)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(NC[5a]C)(CCHN)(O)	112.2050	0.000	1	112.2050	0.000	1	111.0917	3.459	24	111.2980	3.237	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(NC[5]H)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(NC[5]H)(CCHN)(O)	110.8804	1.185	8	110.8804	1.403	8	111.0917	3.459	24	111.2980	3.237	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(NC[5a]H)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(NC[5a]H)(CCHN)(O)	112.0750	0.000	1	112.0750	0.000	1	111.0917	3.459	24	111.2980	3.237	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(NC[6]H)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(NC[6]H)(CCHN)(O)	112.0183	1.094	3	112.0183	1.197	3	111.0917	3.459	24	111.2980	3.237	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]H)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]H)(CCHN)(O)	108.8280	2.893	3	108.8280	8.371	3	111.0917	3.459	24	111.2980	3.237	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(NCS)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]H)(CCHN)(O)	C(CCCH)(CNO)(NCS)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]H)(CCHN)(O)	111.1835	0.330	2	111.1835	0.109	2	111.0917	3.459	24	111.2980	3.237	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]H)(CCHN)(O)	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]H)(CCHN)(O)	109.9245	0.893	2	109.9245	0.798	2	111.0917	3.459	24	111.2980	3.237	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:1:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:H-1:H-1:	C(CCCH)(CCH)(CHH)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(H)2	C(CCCH)(CCH)(CHH)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(H)2	113.0260	0.000	1	113.0260	0.000	1	113.0260	0.000	1	111.2640	1.381	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-1:O-1:	C(CCCH)(CCO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(C)(O)	C(CCCH)(CCO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(C)(O)	109.2940	0.000	1	109.2940	0.000	1	109.2940	0.000	1	111.2640	1.381	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CCCH)(COO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(O)2	C(CCCH)(COO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(O)2	111.2628	0.994	13	111.2628	0.988	13	111.2699	1.257	35	111.2640	1.381	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(O)2	C(CCCH)(COO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(O)2	111.2741	1.213	22	111.2741	1.470	22	111.2699	1.257	35	111.2640	1.381	37	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)2(H)	C(CCCH)(CCHH)(CCHN)(H)	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	C(CCCH)(CCHH)(CCHN)(H)	C(CCCH)(OC)(O)	112.0500	0.303	2	112.0500	0.092	2	111.3200	3.125	4	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)2(H)	C(CCCH)(CCHN)(CH3)(H)	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	C(CCCH)(CCHN)(CH3)(H)	C(CCCH)(OC)(O)	110.5900	2.674	2	110.5900	7.152	2	111.3200	3.125	4	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]CH)(COO)2(H)	C(C[5]C[5]O[5]H)(CCCH)(CCCN)(H)	C(CCCH)(OC)(O)	C(CC[5]CH)(COO)2(H)	C(C[5]C[5]O[5]H)(CCCH)(CCCN)(H)	C(CCCH)(OC)(O)	114.6135	1.501	2	114.6135	2.254	2	115.2487	9.308	6	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]CH)(COO)2(H)	C(C[5]C[5]O[5]H)(CCCH)(CCCS)(H)	C(CCCH)(OC)(O)	C(CC[5]CH)(COO)2(H)	C(C[5]C[5]O[5]H)(CCCH)(CCCS)(H)	C(CCCH)(OC)(O)	114.0255	5.549	2	114.0255	30.788	2	115.2487	9.308	6	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]CH)(COO)2(H)	C(C[5]C[5]O[5]H)(CCCH)(CHHS)(H)	C(CCCH)(OC)(O)	C(CC[5]CH)(COO)2(H)	C(C[5]C[5]O[5]H)(CCCH)(CHHS)(H)	C(CCCH)(OC)(O)	117.1070	1.672	2	117.1070	2.794	2	115.2487	9.308	6	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-2:O-1:	C(CCCH)(CNO)(NCC)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NCC)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NC)(O)	112.2140	0.000	1	112.2140	0.000	1	112.3015	2.010	4	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-2:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NC)(O)	112.4870	0.000	1	112.4870	0.000	1	112.3015	2.010	4	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-2:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NC)(O)	113.9820	0.000	1	113.9820	0.000	1	112.3015	2.010	4	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-2:O-1:	C(CCCH)(CNO)(NHH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NHH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NC)(O)	110.5230	0.000	1	110.5230	0.000	1	112.3015	2.010	4	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NCC)(H)	C(CCHH)(CCHN)(CHHO)(H)	C(CCHN)(OH)(O)	C(CCCH)(COO)(NCC)(H)	C(CCHH)(CCHN)(CHHO)(H)	C(CCHN)(OH)(O)	113.8940	0.013	2	113.8940	0.000	2	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	113.9290	0.000	1	113.9290	0.000	1	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OH)(O)	C(CCCH)(COO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OH)(O)	113.9710	1.090	3	113.9710	1.189	3	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OC)(O)	111.4344	1.524	8	111.4344	2.323	8	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OH)(O)	C(CCCH)(COO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OH)(O)	110.8164	2.413	8	110.8164	5.824	8	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OSn)(O)	C(CCCH)(COO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OSn)(O)	111.6010	0.014	2	111.6010	0.000	2	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	111.3490	1.353	60	111.3490	1.830	60	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OH)(O)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OH)(O)	112.2404	4.064	17	112.2404	16.513	17	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NCH)(H)	C(CC[6a]HH)(CCHN)(CH3)(H)	C(CCHN)(OH)(O)	C(CCCH)(COO)(NCH)(H)	C(CC[6a]HH)(CCHN)(CH3)(H)	C(CCHN)(OH)(O)	111.4650	0.000	1	111.4650	0.000	1	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NCS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	113.0050	0.000	1	113.0050	0.000	1	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NHS)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OH)(O)	C(CCCH)(COO)(NHS)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OH)(O)	109.3420	0.000	1	109.3420	0.000	1	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NHS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NHS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	111.0113	1.655	3	111.0113	2.739	3	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NHS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OH)(O)	C(CCCH)(COO)(NHS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OH)(O)	109.7522	0.777	5	109.7522	0.604	5	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)(NHS)(H)	C(CC[6a]HH)(CCHN)(CH3)(H)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NHS)(H)	C(CC[6a]HH)(CCHN)(CH3)(H)	C(CCHN)(OC)(O)	110.9320	0.000	1	110.9320	0.000	1	111.5080	4.579	113	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(NCuC)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OCu)(O)	C(CCCH)(NCuC)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OCu)(O)	112.2460	0.000	1	112.2460	0.000	1	111.0070	2.000	14	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(NCuC)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OCu)(O)	C(CCCH)(NCuC)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OCu)(O)	109.5730	2.148	2	109.5730	4.615	2	111.0070	2.000	14	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(NNiC)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(ONi)(O)	C(CCCH)(NNiC)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(ONi)(O)	110.9408	1.523	4	110.9408	2.320	4	111.0070	2.000	14	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(NNiH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(ONi)(O)	C(CCCH)(NNiH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(ONi)(O)	111.5790	0.000	1	111.5790	0.000	1	111.0070	2.000	14	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(NSnC)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OSn)(O)	C(CCCH)(NSnC)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OSn)(O)	109.9550	0.000	1	109.9550	0.000	1	111.0070	2.000	14	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(NSnC)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OSn)(O)	C(CCCH)(NSnC)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OSn)(O)	111.4818	1.245	5	111.4818	1.551	5	111.0070	2.000	14	111.6346	4.919	141	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(CCO)(H)	C(CC[5]HO)(CCCH)(CH3)(H)	C(CCCH)(CCC)(H)	C(CCCH)(CCH)(CCO)(H)	C(CC[5]HO)(CCCH)(CH3)(H)	C(CCCH)(CCC)(H)	113.3180	0.000	1	113.3180	0.000	1	112.9510	0.174	3	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(CHH)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(CHH)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CCH)(H)	112.4970	0.000	1	112.4970	0.000	1	112.9510	0.174	3	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(CNO)(H)	C(CC[6a]CH)(CCCH)(CH3)(H)	C(CCCH)(CCO)(H)	C(CCCH)(CCH)(CNO)(H)	C(CC[6a]CH)(CCCH)(CH3)(H)	C(CCCH)(CCO)(H)	113.0380	0.000	1	113.0380	0.000	1	112.9510	0.174	3	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CCH)(CNO)(H)	C(CC[6a]CH)(CCCH)(CH3)(H)	C(CCCH)(NCH)(O)	C(CCCH)(CCH)(CNO)(H)	C(CC[6a]CH)(CCCH)(CH3)(H)	C(CCCH)(NCH)(O)	109.7370	0.000	1	109.7370	0.000	1	109.7370	0.000	1	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(CCH)(H)	111.4730	0.000	2	111.4730	0.000	2	112.0834	2.919	5	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(CCH)(H)	113.6960	1.308	2	113.6960	1.711	2	112.0834	2.919	5	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(NCO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(CCH)(H)	110.0790	0.000	1	110.0790	0.000	1	112.0834	2.919	5	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(CF3)2(H)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(CF3)2(H)	C(CCHN)(NCH)(O)	113.5670	0.430	2	113.5670	0.185	2	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCC)(O)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCC)(O)	110.1453	0.544	4	110.1453	0.296	4	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	109.2140	0.000	1	109.2140	0.000	1	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NCC)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NCC)(O)	110.6555	1.722	2	110.6555	2.965	2	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NCH)(O)	111.5375	1.389	17	111.5375	1.929	17	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NCO)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NCO)(O)	112.3175	3.258	2	112.3175	10.612	2	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCC)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCC)(O)	110.8662	1.290	5	110.8662	1.664	5	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	111.2872	1.391	56	111.2872	1.934	56	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NHH)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NHH)(O)	111.5717	2.052	4	111.5717	4.209	4	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NHN)(O)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NHN)(O)	110.6620	0.000	1	110.6620	0.000	1	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NCH)(H)	C(CSiHH)(CCHH)(CCHN)(H)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NCH)(H)	C(CSiHH)(CCHH)(CCHN)(H)	C(CCHN)(NCH)(O)	111.4270	0.000	1	111.4270	0.000	1	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NHH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NHH)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NCH)(O)	110.8830	0.648	3	110.8830	0.420	3	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	109.3833	0.768	4	109.3833	0.589	4	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NHS)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NHS)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NCH)(O)	110.1445	2.937	2	110.1445	8.624	2	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	111.4123	1.659	3	111.4123	2.753	3	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NHN)(O)	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NHN)(O)	109.4040	0.000	1	109.4040	0.000	1	111.1844	2.182	108	111.2558	2.245	117	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCH)(CCO)(H)	C(CC[5]HO)(CCCH)(CH3)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(CCH)(CCO)(H)	C(CC[5]HO)(CCCH)(CH3)(H)	C(CCCH)(CCHH)(O)	109.4670	0.000	1	109.4670	0.000	1	109.4670	0.000	1	109.4670	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:2:	4:2:1:	C-4:N-3:C-3:H-1:	C-4:C-4:C-4:S-2:	C-4:O-2:O-1:	C(CCCS)(NReC)(COO)(H)	C(CCHN)(CH3)2(SRe)	C(CCHN)(OH)(O)	C(CCCS)(NReC)(COO)(H)	C(CCHN)(CH3)2(SRe)	C(CCHN)(OH)(O)	111.4930	0.000	1	111.4930	0.000	1	111.4930	0.000	1	111.4930	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:3:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:C-3:	C-3:C-4:H-1:	C(CC3)(CCH)(NHS)(H)	C(CCHN)(CH3)2(CCH)	C(CC[6a]H)(CCHN)(H)	C(CC3)(CCH)(NHS)(H)	C(CCHN)(CH3)2(CCH)	C(CC[6a]H)(CCHN)(H)	113.6430	0.000	1	113.6430	0.000	1	113.6430	0.000	1	113.6430	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:3:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:C-3:	C-4:O-2:O-1:	C(CC3)(COO)(NCN)(H)	C(CCHH)(CCHN)(CH3)(CCH)	C(CCHN)(OC)(O)	C(CC3)(COO)(NCN)(H)	C(CCHH)(CCHN)(CH3)(CCH)	C(CCHN)(OC)(O)	113.6605	1.662	2	113.6605	2.764	2	113.6605	2.764	2	113.6605	2.764	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:C-4:	N-3:C-4:O-1:	C(CC3)(CNO)(NCC)(H)	C(CCHN)(CH3)3	C(NC[6a]H)(CCHN)(O)	C(CC3)(CNO)(NCC)(H)	C(CCHN)(CH3)3	C(NC[6a]H)(CCHN)(O)	114.9810	0.000	1	114.9810	0.000	1	114.9810	0.000	1	114.9810	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(CC3)(COO)2(H)	C(CCCH)(CCHH)(CH3)2	C(CCCH)(OC)(O)	C(CC3)(COO)2(H)	C(CCCH)(CCHH)(CH3)2	C(CCCH)(OC)(O)	112.6815	0.448	2	112.6815	0.200	2	112.6815	0.200	2	112.5955	0.938	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:C-4:	C-4:N-2:H-1:	C(CC3)(CHN)(NHS)(H)	C(CCHN)(CH3)3	C(CCHN)(NS)(H)	C(CC3)(CHN)(NHS)(H)	C(CCHN)(CH3)3	C(CCHN)(NS)(H)	111.9320	1.995	2	111.9320	3.982	2	111.9320	3.982	2	112.5955	0.938	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(CC3)(COO)(NCH)(H)	C(CCHN)(CH3)3	C(CCHN)(OC)(O)	C(CC3)(COO)(NCH)(H)	C(CCHN)(CH3)3	C(CCHN)(OC)(O)	113.6250	0.313	2	113.6250	0.098	2	112.7399	0.724	8	112.5955	0.938	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(CC3)(COO)(NCH)(H)	C(CCHN)(CH3)3	C(CCHN)(OH)(O)	C(CC3)(COO)(NCH)(H)	C(CCHN)(CH3)3	C(CCHN)(OH)(O)	113.0405	0.469	2	113.0405	0.220	2	112.7399	0.724	8	112.5955	0.938	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	4:2:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(CC3)(COO)(NHS)(H)	C(CCHN)(CH3)3	C(CCHN)(OC)(O)	C(CC3)(COO)(NHS)(H)	C(CCHN)(CH3)3	C(CCHN)(OC)(O)	112.1470	0.730	4	112.1470	0.533	4	112.7399	0.724	8	112.5955	0.938	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CC3)(CCH)(CCN)(H)	C(CCCH)(CH3)3	C(CCCH)(CCH)(H)	C(CC3)(CCH)(CCN)(H)	C(CCCH)(CH3)3	C(CCCH)(CCH)(H)	117.1490	0.000	1	117.1490	0.000	1	117.1490	0.000	1	113.5268	4.121	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:C-4:	C-4:N-3:O-1:	C(CC3)(CNO)(NCC)(H)	C(CCHN)(CH3)3	C(CCHN)(NCC)(O)	C(CC3)(CNO)(NCC)(H)	C(CCHN)(CH3)3	C(CCHN)(NCC)(O)	114.4760	0.000	1	114.4760	0.000	1	112.8024	1.216	5	113.5268	4.121	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:C-4:	C-4:N-3:O-1:	C(CC3)(CNO)(NCC)(H)	C(CCHN)(CH3)3	C(CCHN)(NCH)(O)	C(CC3)(CNO)(NCC)(H)	C(CCHN)(CH3)3	C(CCHN)(NCH)(O)	111.5070	0.000	1	111.5070	0.000	1	112.8024	1.216	5	113.5268	4.121	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:C-4:	C-4:N-3:O-1:	C(CC3)(CNO)(NCH)(H)	C(CCHN)(CH3)3	C(CCHN)(NCC)(O)	C(CC3)(CNO)(NCH)(H)	C(CCHN)(CH3)3	C(CCHN)(NCC)(O)	112.8660	0.346	2	112.8660	0.120	2	112.8024	1.216	5	113.5268	4.121	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-4:C-4:	C-4:N-3:O-1:	C(CC3)(CNO)(NCH)(H)	C(CCHN)(CH3)3	C(CCHN)(NCH)(O)	C(CC3)(CNO)(NCH)(H)	C(CCHN)(CH3)3	C(CCHN)(NCH)(O)	112.2970	0.000	1	112.2970	0.000	1	112.8024	1.216	5	113.5268	4.121	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC3)(CCO)2(H)	C(CCCH)2(CCHH)(CH3)	C(CCCH)(CCCO)(O)	C(CC3)(CCO)2(H)	C(CCCH)2(CCHH)(CH3)	C(CCCH)(CCCO)(O)	114.4080	0.000	2	114.4080	0.000	2	114.1390	0.096	4	114.1390	0.096	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC3)(CCO)2(H)	C(CCCH)2(CCHH)(CH3)	C(CCCH)2(O)	C(CC3)(CCO)2(H)	C(CCCH)2(CCHH)(CH3)	C(CCCH)2(O)	113.8700	0.000	2	113.8700	0.000	2	114.1390	0.096	4	114.1390	0.096	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:1:	4:4:4:4:	4:4:2:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:N-2:	C(CC3)(CCH)(CCN)(H)	C(CCCH)(CH3)3	C(CCCH)(CCHN)(NC)	C(CC3)(CCH)(CCN)(H)	C(CCCH)(CH3)3	C(CCCH)(CCHN)(NC)	116.8720	0.000	1	116.8720	0.000	1	116.8720	0.000	1	116.8720	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]C[6a]H)(COO)2(OH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCCO)(H)	C(CCCO)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(OH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCCO)(H)	C(CCCO)(OC)(O)	111.3225	1.788	2	111.3225	3.198	2	111.3225	3.198	2	110.1651	3.400	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]2H)(COO)2(OC)	C(C[6a]C[6a]2)2(CCCO)(H)	C(CCCO)(OC)(O)	C(CC[6a]2H)(COO)2(OC)	C(C[6a]C[6a]2)2(CCCO)(H)	C(CCCO)(OC)(O)	109.2777	0.600	4	109.2777	0.360	4	109.2777	0.360	4	110.1651	3.400	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]N[5a]H)(COO)2(OH)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCCO)(H)	C(CCCO)(OC)(O)	C(CC[6a]N[5a]H)(COO)2(OH)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCCO)(H)	C(CCCO)(OC)(O)	110.7825	3.596	2	110.7825	12.929	2	110.7825	12.929	2	110.1651	3.400	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	2:4:1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-4:H-1:H-1:	S-2:C-4:O-1:	C(CC[6a]HH)(CCO)(COS)(ON)	C(C[6a]C[6a]2)(CCCO)(H)2	C(SC[6a])(CCCO)(O)	C(CC[6a]HH)(CCO)(COS)(ON)	C(C[6a]C[6a]2)(CCCO)(H)2	C(SC[6a])(CCCO)(O)	110.2720	0.000	1	110.2720	0.000	1	110.2720	0.000	1	110.2720	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	2:4:4:	C-4:C-3:C-3:C-2:	C[5a]-3:C-4:H-1:H-1:	N-2:C-4:C-4:	C(CC[5a]HH)(CCN)(COO)(CN)	C(C[5a]C[5a]O[5a])(CC3)(H)2	C(NC[6a])(CC3)(CF3)	C(CC[5a]HH)(CCN)(COO)(CN)	C(C[5a]C[5a]O[5a])(CC3)(H)2	C(NC[6a])(CC3)(CF3)	111.8050	0.000	1	111.8050	0.000	1	111.8050	0.000	1	111.8050	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CCH)(COO)(OH)	C(CC[6a]O)(CCCO)(H)2	C(CC[6a]H)(CCCO)(H)	C(CCHH)(CCH)(COO)(OH)	C(CC[6a]O)(CCCO)(H)2	C(CC[6a]H)(CCCO)(H)	110.2360	0.000	1	110.2360	0.000	1	110.2360	0.000	1	109.1715	7.664	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:O-2:	C[5a]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[5a]HH)(CCH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CC[6a]H)(CCCO)(H)	C(CC[5a]HH)(CCH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CC[6a]H)(CCCO)(H)	109.3170	0.000	1	109.3170	0.000	1	109.3170	0.000	1	109.1715	7.664	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:O-2:	N[5a]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CN[5a]HH)(CCH)2(OH)	C(N[5a]C[5a]N[5a])(CCCO)(H)2	C(CC[6a]H)(CCCO)(H)	C(CN[5a]HH)(CCH)2(OH)	C(N[5a]C[5a]N[5a])(CCCO)(H)2	C(CC[6a]H)(CCCO)(H)	108.5665	4.594	2	108.5665	21.106	2	108.5665	21.106	2	109.1715	7.664	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:C-2:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(CCN)(COO)(CN)	C(C[5a]C[5a]O[5a])(CC3)(H)2	C(CC3)(OC)(O)	C(CC[5a]HH)(CCN)(COO)(CN)	C(C[5a]C[5a]O[5a])(CC3)(H)2	C(CC3)(OC)(O)	110.3590	0.000	1	110.3590	0.000	1	110.3590	0.000	1	110.2414	1.890	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-3:C-4:Cl-1:Cl-1:	C-4:O-2:O-1:	C(CCl2C)(COO)2(OH)	C(CC[5a]O)(CCCO)(Cl)2	C(CCCO)(OC)(O)	C(CCl2C)(COO)2(OH)	C(CC[5a]O)(CCCO)(Cl)2	C(CCCO)(OC)(O)	110.9735	2.744	2	110.9735	7.531	2	110.9735	7.531	2	110.2414	1.890	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCH)(COO)(OH)	C(CC[6a]O)(CCCO)(H)2	C(CCCO)(OC)(O)	C(CCHH)(CCH)(COO)(OH)	C(CC[6a]O)(CCCO)(H)2	C(CCCO)(OC)(O)	109.6720	0.000	1	109.6720	0.000	1	109.6720	0.000	1	110.2414	1.890	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:O-2:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(CCH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CCCO)(OC)(O)	C(CC[5a]HH)(CCH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CCCO)(OC)(O)	110.3780	0.000	1	110.3780	0.000	1	110.3780	0.000	1	110.2414	1.890	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:S-2:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)2(SC)	C(C[6a]C[6a]2)(CCCS)(H)2	C(CCCS)(OC)(O)	C(CC[6a]HH)(COO)2(SC)	C(C[6a]C[6a]2)(CCCS)(H)2	C(CCCS)(OC)(O)	109.6670	1.312	2	109.6670	1.722	2	109.6670	1.722	2	110.2414	1.890	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	4:3:1:	C-4:C-3:C-3:N-2:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(CNO)(NC)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(NC)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(CCH)(H)	109.8850	0.798	2	109.8850	0.636	2	109.8850	0.636	2	109.6575	0.296	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	4:3:1:	C-4:C-3:C-3:N-2:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CCH)(CNO)(NC)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(NCH)(O)	C(CC[6a]HH)(CCH)(CNO)(NC)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(NCH)(O)	109.4300	0.214	2	109.4300	0.046	2	109.4300	0.046	2	109.6575	0.296	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	4:4:1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)(COS)(ON)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CCCO)(CCHH)(O)	C(CC[6a]HH)(CCO)(COS)(ON)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CCCO)(CCHH)(O)	111.3910	0.000	1	111.3910	0.000	1	110.7760	0.985	3	110.7760	0.985	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:1:1:	4:4:1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)2(OO)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CCCO)(CH3)(O)	C(CC[6a]HH)(CCO)2(OO)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CCCO)(CH3)(O)	110.4685	1.184	2	110.4685	1.403	2	110.7760	0.985	3	110.7760	0.985	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:2:1:	3:4:1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CC[6a]HO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(OP)(H)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]HO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(OP)(H)	C(CC[6a]H)(CCCO)(H)	108.6350	0.000	1	108.6350	0.000	1	108.6350	0.000	1	108.6350	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:2:1:	4:2:1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(OP)(H)	C(CCCO)(OC)(O)	C(CC[6a]HO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(OP)(H)	C(CCCO)(OC)(O)	107.0320	0.000	1	107.0320	0.000	1	107.0320	0.000	1	107.0320	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:2:1:	4:4:1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-4:N-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CCO)2(OH)	C(C[6a]C[6a]2)(CCCO)(NC)(H)	C(CCCO)(CH3)(O)	C(CC[6a]HN)(CCO)2(OH)	C(C[6a]C[6a]2)(CCCO)(NC)(H)	C(CCCO)(CH3)(O)	108.8755	2.092	2	108.8755	4.378	2	108.8755	4.378	2	108.8755	4.378	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:3:1:	3:4:1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-4:C-3:H-1:	C-3:C-4:H-1:	C(CC[6a]CH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]CH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	111.6430	0.000	1	111.6430	0.000	1	111.6430	0.000	1	111.6430	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:3:1:	4:2:1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CCCO)(OC)(O)	108.4180	0.000	1	108.4180	0.000	1	108.4180	0.000	1	108.4180	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:3:2:	3:4:1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-4:C-3:O-2:	C-3:C-4:H-1:	C(CC[6a]CO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]CO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	C(CC[6a]H)(CCCO)(H)	111.0190	0.000	1	111.0190	0.000	1	111.0190	0.000	1	111.0190	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:3:2:	4:2:1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CC[6a]CO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	C(CCCO)(OC)(O)	C(CC[6a]CO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	C(CCCO)(OC)(O)	105.1790	0.000	1	105.1790	0.000	1	105.1790	0.000	1	105.1790	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)2(OC)	C(C[6a]C[6a]2)(CCCO)(CCHH)(H)	C(CCCO)(OC)(O)	C(CC[6a]CH)(COO)2(OC)	C(C[6a]C[6a]2)(CCCO)(CCHH)(H)	C(CCCO)(OC)(O)	108.8555	1.514	2	108.8555	2.292	2	108.8555	2.292	2	108.8555	2.292	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:1:1:1:	2:4:1:	C-4:C-3:C-3:O-2:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)(CHS)(COO)(OH)	C(CCCO)(H)3	C(OC[6])(CCCO)(O)	C(CH3)(CHS)(COO)(OH)	C(CCCO)(H)3	C(OC[6])(CCCO)(O)	108.5480	0.000	1	108.5480	0.000	1	108.5480	0.000	1	107.5900	4.264	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:1:1:1:	2:4:1:	C-4:C-3:C-3:O-2:	C-4:H-1:H-1:H-1:	S-2:C-4:H-1:	C(CH3)(CHS)(COO)(OH)	C(CCCO)(H)3	C(SC[6a])(CCCO)(H)	C(CH3)(CHS)(COO)(OH)	C(CCCO)(H)3	C(SC[6a])(CCCO)(H)	105.1140	0.000	1	105.1140	0.000	1	105.1140	0.000	1	107.5900	4.264	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:1:1:1:	2:4:1:	C-4:C-3:C-3:O-2:	C-4:H-1:H-1:H-1:	S-2:C-4:O-1:	C(CH3)(CCO)(COS)(OH)	C(CCCO)(H)3	C(SC[6a])(CCCO)(O)	C(CH3)(CCO)(COS)(OH)	C(CCCO)(H)3	C(SC[6a])(CCCO)(O)	108.3490	2.143	2	108.3490	4.590	2	108.3490	4.590	2	107.5900	4.264	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:1:1:1:	3:4:1:	C-4:C-3:C-3:O-2:	C-4:F-1:F-1:F-1:	C-3:C-4:H-1:	C(CF3)(CCH)(COO)(OH)	C(CCCO)(F)3	C(CC[6a]C)(CCCO)(H)	C(CF3)(CCH)(COO)(OH)	C(CCCO)(F)3	C(CC[6a]C)(CCCO)(H)	109.0330	0.144	2	109.0330	0.021	2	109.0330	0.021	2	109.6706	0.517	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:1:1:1:	3:4:1:	C-4:C-3:C-3:O-2:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(COO)(OH)	C(CCCO)(H)3	C(CC[6a]H)(CCCO)(H)	C(CH3)(CCH)(COO)(OH)	C(CCCO)(H)3	C(CC[6a]H)(CCCO)(H)	110.0957	0.588	3	110.0957	0.346	3	110.0957	0.346	3	109.6706	0.517	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:1:1:1:	4:1:1:	C-4:C-3:C-3:C-2:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)(CCH)(CHH)(CN)	C(CC3)(H)3	C(CC3)(H)2	C(CH3)(CCH)(CHH)(CN)	C(CC3)(H)3	C(CC3)(H)2	111.0160	0.000	1	111.0160	0.000	1	111.0160	0.000	1	111.0160	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:1:1:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CF3)(CCH)(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OC)(O)	C(CF3)(CCH)(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OC)(O)	109.5740	0.816	2	109.5740	0.666	2	109.5740	0.666	2	109.0956	1.670	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:1:1:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(CCH)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OH)(O)	C(CH3)(CCH)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OH)(O)	108.7767	1.621	3	108.7767	2.626	3	108.7767	2.626	3	109.0956	1.670	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:1:1:1:	4:3:1:	C-4:C-3:C-3:C-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CHH)(CN)	C(CC3)(H)3	C(CC3)(CCH)(H)	C(CH3)(CCH)(CHH)(CN)	C(CC3)(H)3	C(CC3)(CCH)(H)	109.7240	0.000	1	109.7240	0.000	1	109.7240	0.000	1	109.7240	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:1:1:1:	4:4:1:	C-4:C-3:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(COS)(OH)	C(CCCO)(H)3	C(CCCO)(CCHH)(O)	C(CH3)(CCO)(COS)(OH)	C(CCCO)(H)3	C(CCCO)(CCHH)(O)	114.4910	0.000	1	114.4910	0.000	1	112.5640	7.427	2	112.5640	7.427	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:1:1:1:	4:4:1:	C-4:C-3:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)(CCO)(COS)(OH)	C(CCCO)(H)3	C(CC[6a]HH)(CCCO)(O)	C(CH3)(CCO)(COS)(OH)	C(CCCO)(H)3	C(CC[6a]HH)(CCCO)(O)	110.6370	0.000	1	110.6370	0.000	1	112.5640	7.427	2	112.5640	7.427	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:3:1:1:	4:4:1:	C-4:C-3:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCO)2(OH)	C(CCCO)(CCH)(H)2	C(CCCH)(CCCO)(O)	C(CCHH)(CCO)2(OH)	C(CCCO)(CCH)(H)2	C(CCCH)(CCCO)(O)	109.5230	0.009	4	109.5230	0.000	4	109.5230	0.000	4	109.5230	0.000	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:3:2:1:	3:4:1:	C-4:C-3:C-3:O-2:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(CCH)(COO)(OH)	C(CCCO)(CCO)(OC)(H)	C(CC[6a]H)(CCCO)(H)	C(CCHO)(CCH)(COO)(OH)	C(CCCO)(CCO)(OC)(H)	C(CC[6a]H)(CCCO)(H)	112.0550	0.000	1	112.0550	0.000	1	112.0550	0.000	1	112.0550	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:3:2:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(CCH)(COO)(OH)	C(CCCO)(CCO)(OC)(H)	C(CCCO)(OC)(O)	C(CCHO)(CCH)(COO)(OH)	C(CCCO)(CCO)(OC)(H)	C(CCCO)(OC)(O)	108.2930	0.000	1	108.2930	0.000	1	108.2930	0.000	1	108.2930	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:3:3:1:	3:4:1:	C-4:C-3:C-3:O-2:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C(CCHN)(CCH)(COO)(OH)	C(CCCO)(COO)(NCC)(H)	C(CC[6a]H)(CCCO)(H)	C(CCHN)(CCH)(COO)(OH)	C(CCCO)(COO)(NCC)(H)	C(CC[6a]H)(CCCO)(H)	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:3:3:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(COO)2(OH)	C(CCCO)(COO)2(H)	C(CCCO)(OC)(O)	C(CCCH)(COO)2(OH)	C(CCCO)(COO)2(H)	C(CCCO)(OC)(O)	110.4035	0.009	2	110.4035	0.000	2	110.4035	0.000	2	109.5877	1.997	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:3:3:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(CCH)(COO)(OH)	C(CCCO)(COO)(NCC)(H)	C(CCCO)(OC)(O)	C(CCHN)(CCH)(COO)(OH)	C(CCCO)(COO)(NCC)(H)	C(CCCO)(OC)(O)	107.9560	0.000	1	107.9560	0.000	1	107.9560	0.000	1	109.5877	1.997	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:1:1:	3:3:4:	C-4:C-3:C-3:C-2:	C-4:C-4:H-1:H-1:	C-3:C-3:C-4:	C(CCHH)(CCC)(COO)(CN)	C(CClHH)(CC3)(H)2	C(CC[6a]H)(CC[6a]O)(CC3)	C(CCHH)(CCC)(COO)(CN)	C(CClHH)(CC3)(H)2	C(CC[6a]H)(CC[6a]O)(CC3)	114.6800	0.000	1	114.6800	0.000	1	114.6800	0.000	1	114.6800	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:C-2:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCC)(COO)(CN)	C(CClHH)(CC3)(H)2	C(CC3)(OC)(O)	C(CCHH)(CCC)(COO)(CN)	C(CClHH)(CC3)(H)2	C(CC3)(OC)(O)	106.0680	0.000	1	106.0680	0.000	1	107.2706	4.140	5	107.2706	4.140	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:C-2:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCH)(COO)(CN)	C(CC[6a]HH)(CC3)(H)2	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)(CN)	C(CC[6a]HH)(CC3)(H)2	C(CC3)(OC)(O)	107.1897	2.550	3	107.1897	6.503	3	107.2706	4.140	5	107.2706	4.140	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:C-2:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCH)(COO)(CN)	C(CSiHH)(CC3)(H)2	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)(CN)	C(CSiHH)(CC3)(H)2	C(CC3)(OC)(O)	108.7160	0.000	1	108.7160	0.000	1	107.2706	4.140	5	107.2706	4.140	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:1:1:	4:3:1:	C-4:C-3:C-3:C-2:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(COO)(CN)	C(CC[6a]HH)(CC3)(H)2	C(CC3)(CCH)(H)	C(CCHH)(CCH)(COO)(CN)	C(CC[6a]HH)(CC3)(H)2	C(CC3)(CCH)(H)	110.7817	0.659	3	110.7817	0.435	3	110.7332	0.299	4	110.7332	0.299	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:1:1:	4:3:1:	C-4:C-3:C-3:C-2:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(COO)(CN)	C(CSiHH)(CC3)(H)2	C(CC3)(CCH)(H)	C(CCHH)(CCH)(COO)(CN)	C(CSiHH)(CC3)(H)2	C(CC3)(CCH)(H)	110.5880	0.000	1	110.5880	0.000	1	110.7332	0.299	4	110.7332	0.299	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:2:1:	4:2:1:	C-4:C-3:N-3:S-2:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(COO)(NCH)(SC)	C(CCNS)(CH3)(OH)(H)	C(CCNS)(OC)(O)	C(CCHO)(COO)(NCH)(SC)	C(CCNS)(CH3)(OH)(H)	C(CCNS)(OC)(O)	108.7570	0.000	1	108.7570	0.000	1	108.7570	0.000	1	108.7570	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:2:1:	4:4:1:	C-4:C-3:N-3:C-2:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(NHS)(CC)	C(CCCN)(CCHH)(OSi)(H)	C(CCCN)(CH3)(O)	C(CCHO)(CCO)(NHS)(CC)	C(CCCN)(CCHH)(OSi)(H)	C(CCCN)(CH3)(O)	106.4840	0.000	1	106.4840	0.000	1	106.4840	0.000	1	106.4840	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:3:1:	3:4:1:	C-4:C-3:C-3:O-2:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C(CCCH)(CCH)(COO)(OH)	C(CCCO)(CH3)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CCCH)(CCH)(COO)(OH)	C(CCCO)(CH3)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	112.2760	0.783	2	112.2760	0.614	2	112.2760	0.614	2	112.2760	0.614	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:3:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CCH)(COO)(OH)	C(CCCO)(CH3)(CCH)(H)	C(CCCO)(OC)(O)	C(CCCH)(CCH)(COO)(OH)	C(CCCO)(CH3)(CCH)(H)	C(CCCO)(OC)(O)	109.1870	0.458	2	109.1870	0.210	2	109.7300	0.990	3	109.7300	0.990	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:3:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CCH)(COO)(OH)	C(CSiHH)(CCCO)(CCH)(H)	C(CCCO)(OC)(O)	C(CCCH)(CCH)(COO)(OH)	C(CSiHH)(CCCO)(CCH)(H)	C(CCCO)(OC)(O)	110.8160	0.000	1	110.8160	0.000	1	109.7300	0.990	3	109.7300	0.990	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:3:1:	4:3:1:	C-4:C-3:C-3:O-2:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(COO)(OH)	C(CSiHH)(CCCO)(CCH)(H)	C(CCCO)(CHH)(H)	C(CCCH)(CCH)(COO)(OH)	C(CSiHH)(CCCO)(CCH)(H)	C(CCCO)(CHH)(H)	111.9580	0.000	1	111.9580	0.000	1	111.9580	0.000	1	111.0760	1.556	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:3:1:	4:3:1:	C-4:C-3:C-3:O-2:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C(CCCH)(CCO)(CNO)(OH)	C(CCCO)(CH3)(CCH)(H)	C(CCCO)(NCO)(O)	C(CCCH)(CCO)(CNO)(OH)	C(CCCO)(CH3)(CCH)(H)	C(CCCO)(NCO)(O)	110.1940	0.000	1	110.1940	0.000	1	110.1940	0.000	1	111.0760	1.556	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:3:1:	4:4:1:	C-4:C-3:C-3:O-2:	C-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CCCH)(CCO)(CNO)(OH)	C(CCCO)(CH3)(CCH)(H)	C(CCCO)(CH3)(O)	C(CCCH)(CCO)(CNO)(OH)	C(CCCO)(CH3)(CCH)(H)	C(CCCO)(CH3)(O)	107.3900	0.000	1	107.3900	0.000	1	107.3900	0.000	1	107.3900	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:3:2:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(CCH)(COO)(OSi)	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(OC)(O)	C(CCCO)(CCH)(COO)(OSi)	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(OC)(O)	108.5350	0.000	1	108.5350	0.000	1	108.5350	0.000	1	108.5350	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:3:2:	4:3:1:	C-4:C-3:C-3:O-2:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:	C(CCCO)(CCH)(COO)(OSi)	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(CHH)(H)	C(CCCO)(CCH)(COO)(OSi)	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(CHH)(H)	115.1220	0.000	1	115.1220	0.000	1	115.1220	0.000	1	115.1220	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:4:1:	3:3:4:	C-4:C-3:C-3:C-2:	C-4:C-4:C-4:H-1:	C-3:C-3:C-4:	C(CCCH)(CCC)(COO)(CN)	C(CC3)(CH3)2(H)	C(CC[6a]H)(CC[6a]O)(CC3)	C(CCCH)(CCC)(COO)(CN)	C(CC3)(CH3)2(H)	C(CC[6a]H)(CC[6a]O)(CC3)	111.9615	0.115	2	111.9615	0.013	2	111.9615	0.013	2	111.9615	0.013	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:2:	4:4:4:1:	4:2:1:	C-4:C-3:C-3:C-2:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(CCC)(COO)(CN)	C(CC3)(CH3)2(H)	C(CC3)(OC)(O)	C(CCCH)(CCC)(COO)(CN)	C(CC3)(CH3)2(H)	C(CC3)(OC)(O)	109.5560	0.540	2	109.5560	0.292	2	109.5560	0.292	2	109.5560	0.292	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:3:4:1:	4:2:1:	C-4:C-3:C-3:N-3:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]C[6a]H)(COO)2(NHH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCN)(H)	C(CCCN)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(NHH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCN)(H)	C(CCCN)(OC)(O)	109.6523	1.418	4	109.6523	2.012	4	109.6523	2.012	4	109.6523	2.012	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:C-3:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	C(C[6]C[6]2)(CC3)(H)2	C(C[6a]C[6a]2)(CC3)(H)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	C(C[6]C[6]2)(CC3)(H)2	C(C[6a]C[6a]2)(CC3)(H)	112.9390	0.000	1	112.9390	0.000	1	112.9390	0.000	1	107.5072	14.683	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:4:1:1:	3:4:1:	C-4:C-3:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCH)3	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]2)(CC3)(H)	C(CC[6a]HH)(CCH)3	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]2)(CC3)(H)	105.6967	1.535	3	105.6967	2.355	3	105.6967	2.355	3	107.5072	14.683	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:C-3:	C[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	C(C[6]C[6]2)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	C(C[6]C[6]2)(CC3)(H)2	C(CC3)(OC)(O)	109.8910	0.000	1	109.8910	0.000	1	109.8910	0.000	1	110.3390	0.397	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:N-2:O-1:	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(NC)(O)	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(NC)(O)	110.1110	0.264	2	110.1110	0.070	2	110.1110	0.070	2	110.3390	0.397	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:4:1:1:	4:2:1:	C-4:C-3:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CNO)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	C(CC[6a]HH)(CNO)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	111.2430	0.000	1	111.2430	0.000	1	111.2430	0.000	1	110.3390	0.397	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:4:1:1:	4:3:1:	C-4:C-3:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(CCH)(H)	108.6300	1.056	2	108.6300	1.116	2	108.6300	1.116	2	109.0723	1.145	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:4:1:1:	4:3:1:	C-4:C-3:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(NCH)(O)	C(CC[6a]HH)(CNO)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(NCH)(O)	109.9570	0.000	1	109.9570	0.000	1	109.9570	0.000	1	109.0723	1.145	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:4:1:1:	4:4:1:	C-4:C-3:C-3:C-3:	C[6]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	C(C[6]C[6]2)(CC3)(H)2	C(CC3)2(O)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	C(C[6]C[6]2)(CC3)(H)2	C(CC3)2(O)	111.5420	0.000	1	111.5420	0.000	1	111.5420	0.000	1	111.5420	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:4:3:1:	4:2:1:	C-4:C-3:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCC)(COO)2	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(COO)2	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC3)(OC)(O)	108.9030	0.371	2	108.9030	0.137	2	108.9030	0.137	2	108.9030	0.137	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:4:3:1:	4:4:3:	C-4:C-3:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CC[6a]CH)(CCC)(COO)2	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CCHH)(CC3)(CCH)	C(CC[6a]CH)(CCC)(COO)2	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CCHH)(CC3)(CCH)	110.3260	0.000	1	110.3260	0.000	1	110.3260	0.000	1	110.3260	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:4:4:1:	4:2:1:	C-4:C-3:C-3:C-3:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCC)(CCO)(COO)	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(CCO)(COO)	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC3)(OC)(O)	108.0300	0.000	1	108.0300	0.000	1	108.0300	0.000	1	108.0300	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:4:4:1:	4:4:1:	C-4:C-3:C-3:C-3:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCC)(CCO)(COO)	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC3)(CH3)(O)	C(CC[6a]CH)(CCC)(CCO)(COO)	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC3)(CH3)(O)	110.1660	0.000	1	110.1660	0.000	1	110.1660	0.000	1	110.1660	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	3:4:4:1:	4:4:3:	C-4:C-3:C-3:C-3:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CC[6a]CH)(CCC)(CCO)(COO)	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CCHH)(CC3)(CHH)	C(CC[6a]CH)(CCC)(CCO)(COO)	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CCHH)(CC3)(CHH)	111.4940	0.000	1	111.4940	0.000	1	111.4940	0.000	1	111.4940	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	4:1:1:1:	3:4:4:	C-4:C-3:C-3:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:C-4:	C(CH3)(CCC)(COO)2	C(CC3)(H)3	C(CC[6a]H)(CCHH)(CC3)	C(CH3)(CCC)(COO)2	C(CC3)(H)3	C(CC[6a]H)(CCHH)(CC3)	112.1680	0.033	2	112.1680	0.001	2	112.1680	0.001	2	112.1680	0.001	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	4:1:1:1:	4:1:1:	C-4:C-3:C-3:P-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)(CHH)2(PCC)	C(CCCP)(H)3	C(CCCP)(H)2	C(CH3)(CHH)2(PCC)	C(CCCP)(H)3	C(CCCP)(H)2	107.9900	0.553	2	107.9900	0.306	2	107.9900	0.306	2	107.9900	0.306	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	4:1:1:1:	4:2:1:	C-4:C-3:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(CCC)(COO)2	C(CC3)(H)3	C(CC3)(OC)(O)	C(CH3)(CCC)(COO)2	C(CC3)(H)3	C(CC3)(OC)(O)	109.9597	2.140	4	109.9597	4.578	4	109.9597	4.578	4	109.9114	3.445	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	4:1:1:1:	4:2:1:	C-4:C-3:N-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(COO)(NCN)(NOO)	C(CCNN)(H)3	C(CCNN)(OC)(O)	C(CH3)(COO)(NCN)(NOO)	C(CCNN)(H)3	C(CCNN)(OC)(O)	109.7180	0.000	1	109.7180	0.000	1	109.7180	0.000	1	109.9114	3.445	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	4:3:1:1:	4:2:1:	C-4:C-3:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCH)(COO)2	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)2	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	108.8470	0.195	2	108.8470	0.038	2	108.8470	0.038	2	109.1773	0.222	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	4:3:1:1:	4:2:1:	C-4:C-3:C-3:N-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(NCH)	C(CCCN)(CCC)(H)2	C(CCCN)(OC)(O)	C(CCHH)(COO)2(NCH)	C(CCCN)(CCC)(H)2	C(CCCN)(OC)(O)	109.5075	0.438	2	109.5075	0.192	2	109.5075	0.192	2	109.1773	0.222	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(COO)2	C(CC3)(CCH)(H)2	C(CC3)(CHI)(H)	C(CCHH)(CCH)(COO)2	C(CC3)(CCH)(H)2	C(CC3)(CHI)(H)	114.1490	0.000	1	114.1490	0.000	1	114.1490	0.000	1	114.1490	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	4:4:1:1:	4:1:1:	C-4:C-3:C-3:N-3:	C[6]-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CC[6]HH)(CHH)2(NCH)	C(C[6]C[6]2H)(CCCN)(H)2	C(CCCN)(H)2	C(CC[6]HH)(CHH)2(NCH)	C(C[6]C[6]2H)(CCCN)(H)2	C(CCCN)(H)2	103.8845	4.133	2	103.8845	17.082	2	103.8845	17.082	2	103.8845	17.082	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCC)(COO)2	C(CCHH)(CC3)(H)2	C(CC3)(OC)(O)	C(CCHH)(CCC)(COO)2	C(CCHH)(CC3)(H)2	C(CC3)(OC)(O)	108.5820	0.253	2	108.5820	0.064	2	108.5820	0.064	2	109.0864	0.805	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	4:4:1:1:	4:2:1:	C-4:C-3:C-3:C-3:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)3	C(C[6]C[6]O[6]H)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6]HH)(COO)3	C(C[6]C[6]O[6]H)(CC3)(H)2	C(CC3)(OC)(O)	109.4227	1.074	3	109.4227	1.155	3	109.4227	1.155	3	109.0864	0.805	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	4:4:1:1:	4:4:3:	C-4:C-3:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(COO)2	C(CCHH)(CC3)(H)2	C(CCHH)(CC3)(CHI)	C(CCHH)(CCC)(COO)2	C(CCHH)(CC3)(H)2	C(CCHH)(CC3)(CHI)	111.8630	0.000	1	111.8630	0.000	1	111.8630	0.000	1	111.8630	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	4:4:2:1:	4:2:1:	C-4:C-3:C-3:N-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(CCO)(COO)(NCC)	C(CCCH)(CCCN)(OSi)(H)	C(CCCN)(OC)(O)	C(CCHO)(CCO)(COO)(NCC)	C(CCCH)(CCCN)(OSi)(H)	C(CCCN)(OC)(O)	106.0360	0.000	1	106.0360	0.000	1	106.0360	0.000	1	106.0360	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:3:3:	4:4:2:1:	4:4:1:	C-4:C-3:C-3:N-3:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CCO)(COO)(NCC)	C(CCCH)(CCCN)(OSi)(H)	C(CCCN)(CH3)(O)	C(CCHO)(CCO)(COO)(NCC)	C(CCCH)(CCCN)(OSi)(H)	C(CCCN)(CH3)(O)	108.8380	0.000	1	108.8380	0.000	1	108.8380	0.000	1	108.8380	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:3:4:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CN[5]O)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CN[5]O)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	109.7280	0.000	1	109.7280	0.000	1	109.7280	0.000	1	109.8192	3.806	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:3:4:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]2H)(CC[6a]O)(CHHO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(CHHO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	111.2340	0.000	1	111.2340	0.000	1	111.2340	0.000	1	109.8192	3.806	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:3:4:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]2H)(CN[5]O)(CCHH)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]2H)(CN[5]O)(CCHH)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(N[5]C[5]2)(CCCH)(O)	108.4960	0.000	1	108.4960	0.000	1	108.4960	0.000	1	109.8192	3.806	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:3:4:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N[6]-3:C-4:O-1:	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(N[6]C[6,6]C[6])(CCCH)(O)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(N[6]C[6,6]C[6])(CCCH)(O)	109.8190	3.386	2	109.8190	11.462	2	109.8190	11.462	2	109.8192	3.806	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:3:4:1:	3:4:3:	C-4:C-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]HN)(CC[6a]C)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(CHH)	C(CC[6a]HN)(CC[6a]C)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(CHH)	113.5460	0.000	1	113.5460	0.000	1	113.5460	0.000	1	113.5460	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HH)(CC[6a]O)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	108.9396	0.569	7	108.9396	0.324	7	109.1110	2.573	9	109.6298	3.417	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HH)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	112.6870	0.000	1	112.6870	0.000	1	109.1110	2.573	9	109.6298	3.417	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HH)(CC[6a]O)(CCHN)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(CCHN)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	106.7350	0.000	1	106.7350	0.000	1	109.1110	2.573	9	109.6298	3.417	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HH)(CN[5]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HH)(CN[5]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(N[5]C[5]2)(CCCH)(O)	109.1325	1.053	2	109.1325	1.109	2	109.1325	1.109	2	109.6298	3.417	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:1:1:	3:4:1:	C-4:C-3:N-4:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HH)(CN[5]O)(NH3)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NH3)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(N[5]C[5]2)(CCHN)(O)	112.0390	0.000	1	112.0390	0.000	1	112.0390	0.000	1	109.6298	3.417	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:1:1:	3:4:1:	S-4:C-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	C(CC[6a]C)(CCHS)(H)2	C(C[6a]C[6a]2)(CCHS)(O)	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	C(CC[6a]C)(CCHS)(H)2	C(C[6a]C[6a]2)(CCHS)(O)	112.8840	0.000	1	112.8840	0.000	1	112.8840	0.000	1	109.6298	3.417	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(CC)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(CC)(H)	C(C[6a]C[6a]2)(CCCH)(O)	110.8580	0.000	1	110.8580	0.000	1	110.8580	0.000	1	108.0329	2.633	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(NN)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(NN)(H)	C(N[5]C[5]2)(CCCH)(O)	107.1870	0.000	1	107.1870	0.000	1	108.0580	1.517	2	108.0329	2.633	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:N-2:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(C[6a]C[6a]2)(CCCH)(NC)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(C[6a]C[6a]2)(CCCH)(NC)(H)	C(N[5]C[5]2)(CCCH)(O)	108.9290	0.000	1	108.9290	0.000	1	108.0580	1.517	2	108.0329	2.633	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HO)(CN[5]O)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	107.6320	0.000	1	107.6320	0.000	1	107.5726	2.180	10	108.0329	2.633	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HO)(CN[5]O)(CF3)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CF3)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	108.2360	0.383	2	108.2360	0.147	2	107.5726	2.180	10	108.0329	2.633	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	107.1890	0.000	1	107.1890	0.000	1	107.5726	2.180	10	108.0329	2.633	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(N[5]C[5]2)(CCCH)(O)	109.5440	0.000	1	109.5440	0.000	1	107.5726	2.180	10	108.0329	2.633	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	107.2723	2.450	3	107.2723	6.003	3	107.5726	2.180	10	108.0329	2.633	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HO)(CN[5]O)(CHHI)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CHHI)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	106.7920	0.000	1	106.7920	0.000	1	107.5726	2.180	10	108.0329	2.633	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HO)(CN[5]O)(CHHN)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CHHN)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	106.2800	0.000	1	106.2800	0.000	1	107.5726	2.180	10	108.0329	2.633	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	N[6]-3:C-4:O-1:	C(CC[6a]HO)(CN[6]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(N[6]C[6]2)(CCCH)(O)	C(CC[6a]HO)(CN[6]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(N[6]C[6]2)(CCCH)(O)	109.7600	0.000	1	109.7600	0.000	1	109.7600	0.000	1	108.0329	2.633	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:2:1:	3:4:3:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]HO)(CC[6a]C)(CHHS)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(C[6a]C[6a]2)(CCCH)(CHH)	C(CC[6a]HO)(CC[6a]C)(CHHS)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(C[6a]C[6a]2)(CCCH)(CHH)	111.0120	0.000	1	111.0120	0.000	1	111.0120	0.000	1	111.0120	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:2:1:	4:4:3:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:Si-4:C-3:	C(CC[6a]HO)(CSiC)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(SiC3)(CHH)	C(CC[6a]HO)(CSiC)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(SiC3)(CHH)	111.7760	0.000	1	111.7760	0.000	1	111.7760	0.000	1	111.7760	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-4:F-1:	C[6a]-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CF3)(F)	C(C[6a]C[6a]2)(CCCF)(NCH)(H)	C(N[5]C[5,6a]C[5])(CCCF)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(F)	C(C[6a]C[6a]2)(CCCF)(NCH)(H)	C(N[5]C[5,6a]C[5])(CCCF)(O)	109.0050	0.000	1	109.0050	0.000	1	109.0050	0.000	1	109.1857	4.379	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C[5]-3:C-4:H-1:	C(CC[6a]CH)(CC[5]H)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(C[5]C[5]2)(CCCH)(H)	C(CC[6a]CH)(CC[5]H)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(C[5]C[5]2)(CCCH)(H)	112.0360	0.000	1	112.0360	0.000	1	112.3015	0.141	2	109.1857	4.379	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C[5]-3:C-4:H-1:	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(C[5]C[5]2)(CCCH)(H)	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(C[5]C[5]2)(CCCH)(H)	112.5670	0.000	1	112.5670	0.000	1	112.3015	0.141	2	109.1857	4.379	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(CF3)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HN)(CC[6a]O)(CF3)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(C[6a]C[6a]2)(CCCH)(O)	109.7620	0.000	1	109.7620	0.000	1	110.0175	0.348	4	109.1857	4.379	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HN)(CC[6a]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	110.1027	0.692	3	110.1027	0.479	3	110.0175	0.348	4	109.1857	4.379	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCCH)(O)	108.9657	0.794	3	108.9657	0.631	3	108.1963	4.951	11	109.1857	4.379	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	104.9870	0.000	2	104.9870	0.000	2	108.1963	4.951	11	109.1857	4.379	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCCH)(O)	112.7310	0.000	1	112.7310	0.000	1	108.1963	4.951	11	109.1857	4.379	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	107.4613	0.705	3	107.4613	0.497	3	108.1963	4.951	11	109.1857	4.379	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCCH)(O)	109.0865	1.054	2	109.0865	1.112	2	108.1963	4.951	11	109.1857	4.379	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:3:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N[6]-3:C-4:O-1:	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(N[6]C[6]2)(CCCH)(O)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(N[6]C[6]2)(CCCH)(O)	109.6877	1.255	3	109.6877	1.575	3	109.6877	1.575	3	109.1857	4.379	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:3:1:	4:4:1:	C-4:C-3:C-4:H-1:	C[5a]-3:C-4:C-3:H-1:	C[5]-4:C-4:O-1:	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	C(C[5]C[5]2H)(CCCH)(O)	110.5120	0.646	2	110.5120	0.418	2	110.5120	0.418	2	110.5120	0.418	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:4:1:	3:4:1:	C-4:C-3:C-4:H-1:	N[5]-3:C-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(CN[5]CH)(CN[5]O)(CCHO)(H)	C(N[5]C[5]2)(CCCH)2(H)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]CH)(CN[5]O)(CCHO)(H)	C(N[5]C[5]2)(CCCH)2(H)	C(N[5]C[5]2)(CCCH)(O)	107.5260	0.000	1	107.5260	0.000	1	107.5260	0.000	1	107.5260	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	3:4:4:1:	3:4:4:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[5]-3:C-4:C-4:	C(CC[6a]CH)(CC[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	C(CC[6a]CH)(CC[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	112.7600	0.000	1	112.7600	0.000	1	112.7600	0.000	1	112.7600	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:3:4:	C[6]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C(C[6]C[6,6a]O[6]H)(CC[6a]C[5])(CH3)(H)	C(CC[6]CH)(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]CH)	C(C[6]C[6,6a]O[6]H)(CC[6a]C[5])(CH3)(H)	C(CC[6]CH)(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]CH)	110.6230	0.000	1	110.6230	0.000	1	110.6230	0.000	1	110.6230	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	B-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:H-1:	C(BC[6a]2H)(CN[6]H)(CH3)(H)	C(CBCH)(H)3	C(N[6]C[6]2)(CBCH)(H)	C(BC[6a]2H)(CN[6]H)(CH3)(H)	C(CBCH)(H)3	C(N[6]C[6]2)(CBCH)(H)	108.6240	0.000	1	108.6240	0.000	1	108.6240	0.000	1	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:F-1:	C-4:F-1:F-1:F-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CF3)(F)	C(CCCF)(F)3	C(N[5]C[5,6a]C[5])(CCCF)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(F)	C(CCCF)(F)3	C(N[5]C[5,6a]C[5])(CCCF)(O)	107.6680	0.000	1	107.6680	0.000	1	107.6680	0.000	1	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(CF3)(H)	C(CCCH)(F)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HN)(CC[6a]O)(CF3)(H)	C(CCCH)(F)3	C(C[6a]C[6a]2)(CCCH)(O)	108.8040	0.000	1	108.8040	0.000	1	108.8040	0.000	1	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:F-1:F-1:F-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(CCCH)(F)3	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(CCCH)(F)3	C(N[5]C[5,6a]C[5])(CCCH)(O)	109.8490	0.000	2	109.8490	0.000	2	109.6285	0.526	6	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:F-1:F-1:F-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(CCCH)(F)3	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C(CCCH)(F)3	C(N[5]C[5]2)(CCCH)(O)	110.0350	0.851	2	110.0350	0.725	2	109.6285	0.526	6	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:F-1:F-1:F-1:	N[5]-3:C-4:O-1:	C(CC[6a]HO)(CN[5]O)(CF3)(H)	C(CCCH)(F)3	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CF3)(H)	C(CCCH)(F)3	C(N[5]C[5]2)(CCCH)(O)	109.0015	0.832	2	109.0015	0.693	2	109.6285	0.526	6	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(CC[6a]CH)(CC[5]H)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5]2)(CCCH)(H)	C(CC[6a]CH)(CC[5]H)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5]2)(CCCH)(H)	110.9980	0.000	1	110.9980	0.000	1	110.9980	0.000	1	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:O-1:	C(CC[3]HH)(CC[5]O)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5]2)(CCCH)(O)	C(CC[3]HH)(CC[5]O)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5]2)(CCCH)(O)	113.2810	0.000	1	113.2810	0.000	1	113.2810	0.000	1	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	106.6950	0.553	2	106.6950	0.306	2	107.4574	0.920	5	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HN)(CC[6a]O)(CH3)(H)	C(CCCH)(H)3	C(C[6a]C[6a]2)(CCCH)(O)	107.9657	0.848	3	107.9657	0.718	3	107.4574	0.920	5	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[3]HO)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CC[3]HO)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	110.0350	0.000	1	110.0350	0.000	1	109.2945	3.621	15	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6]HH)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CC[6]HH)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	106.6810	0.000	2	106.6810	0.000	2	109.2945	3.621	15	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HH)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HH)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	110.5330	1.245	2	110.5330	1.549	2	109.2945	3.621	15	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5,6a]C[5])(CCCH)(O)	110.3650	0.101	3	110.3650	0.010	3	109.2945	3.621	15	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	108.0720	0.503	2	108.0720	0.253	2	109.2945	3.621	15	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C(CCCH)(H)3	C(N[5]C[5]2)(CCCH)(O)	109.5430	2.493	5	109.5430	6.215	5	109.2945	3.621	15	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C(CCCH)(H)3	C(N[6]C[6,6]C[6])(CCCH)(O)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C(CCCH)(H)3	C(N[6]C[6,6]C[6])(CCCH)(O)	108.1035	3.135	2	108.1035	9.826	2	108.4618	3.340	6	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C(CCCH)(H)3	C(N[6]C[6]2)(CCCH)(O)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C(CCCH)(H)3	C(N[6]C[6]2)(CCCH)(O)	108.4493	1.739	3	108.4493	3.024	3	108.4618	3.340	6	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(CC[6a]HO)(CN[6]O)(CH3)(H)	C(CCCH)(H)3	C(N[6]C[6]2)(CCCH)(O)	C(CC[6a]HO)(CN[6]O)(CH3)(H)	C(CCCH)(H)3	C(N[6]C[6]2)(CCCH)(O)	109.2160	0.000	1	109.2160	0.000	1	108.4618	3.340	6	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:I-1:	N[5]-3:C-4:O-1:	C(CC[6a]HO)(CN[5]O)(CHHI)(H)	C(CCCH)(H)2(I)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CHHI)(H)	C(CCCH)(H)2(I)	C(N[5]C[5]2)(CCCH)(O)	109.1900	0.000	1	109.1900	0.000	1	109.1900	0.000	1	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C[3]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	C(CC[3]CH)(H)3	C(C[5]C[5]O[5])(CC[3]CH)(H)	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	C(CC[3]CH)(H)3	C(C[5]C[5]O[5])(CC[3]CH)(H)	109.9335	1.812	2	109.9335	3.284	2	109.9335	3.284	2	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C[5,5]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	C(CC[5,5]CH)(H)3	C(C[5]C[5]O[5])(CC[5,5]CH)(H)	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	C(CC[5,5]CH)(H)3	C(C[5]C[5]O[5])(CC[5,5]CH)(H)	110.1797	0.626	6	110.1797	0.392	6	110.1797	0.392	6	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C[5,6]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	C(CC[5,6]CH)(H)3	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	C(CC[5,6]CH)(H)3	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	106.2480	0.000	1	106.2480	0.000	1	106.2480	0.000	1	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:H-1:	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5])(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5])(CC[5]CH)(H)	107.5300	0.000	1	107.5300	0.000	1	107.5300	0.000	1	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:O-1:	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	C(CC[5]CH)(H)3	C(C[6]C[6]2)(CC[5]CH)(O)	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	C(CC[5]CH)(H)3	C(C[6]C[6]2)(CC[5]CH)(O)	106.6750	0.000	1	106.6750	0.000	1	106.6750	0.000	1	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CH3)(H)	C(CC[5]CH)(H)3	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CH3)(H)	C(CC[5]CH)(H)3	C(C[6a]C[6a]2)(CC[5]CH)(O)	110.5580	0.000	1	110.5580	0.000	1	111.1865	0.790	2	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]N[5]H)(CC[6a]O)(CH3)(H)	C(CC[5]CH)(H)3	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(CH3)(H)	C(CC[5]CH)(H)3	C(C[6a]C[6a]2)(CC[5]CH)(O)	111.8150	0.000	1	111.8150	0.000	1	111.1865	0.790	2	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[5]C[5]N[5]H)(CN[5]O)(CH3)(H)	C(CC[5]CH)(H)3	C(N[5]C[5]2)(CC[5]CH)(O)	C(C[5]C[5]N[5]H)(CN[5]O)(CH3)(H)	C(CC[5]CH)(H)3	C(N[5]C[5]2)(CC[5]CH)(O)	109.2910	0.666	2	109.2910	0.444	2	109.2910	0.444	2	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:H-1:	C(C[5]B[5]O[5]H)(CN[6]H)(CH3)(H)	C(CC[5]CH)(H)3	C(N[6]C[6]2)(CC[5]CH)(H)	C(C[5]B[5]O[5]H)(CN[6]H)(CH3)(H)	C(CC[5]CH)(H)3	C(N[6]C[6]2)(CC[5]CH)(H)	108.0300	0.000	1	108.0300	0.000	1	108.0300	0.000	1	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C[6]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6]C[6]2H)(CC[6a]O)(CH3)(H)	C(CC[6]CH)(H)3	C(C[6a]C[6a]2)(CC[6]CH)(O)	C(C[6]C[6]2H)(CC[6a]O)(CH3)(H)	C(CC[6]CH)(H)3	C(C[6a]C[6a]2)(CC[6]CH)(O)	110.5210	0.000	1	110.5210	0.000	1	110.8640	0.235	2	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C[6]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6]C[6]O[6]H)(CC[6a]O)(CH3)(H)	C(CC[6]CH)(H)3	C(C[6a]C[6,6a]C[6a])(CC[6]CH)(O)	C(C[6]C[6]O[6]H)(CC[6a]O)(CH3)(H)	C(CC[6]CH)(H)3	C(C[6a]C[6,6a]C[6a])(CC[6]CH)(O)	111.2070	0.000	1	111.2070	0.000	1	110.8640	0.235	2	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	C[6]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[6]C[6]O[6]H)(CN[5]O)(CH3)(H)	C(CC[6]CH)(H)3	C(N[5]C[5]2)(CC[6]CH)(O)	C(C[6]C[6]O[6]H)(CN[5]O)(CH3)(H)	C(CC[6]CH)(H)3	C(N[5]C[5]2)(CC[6]CH)(O)	109.3390	0.000	1	109.3390	0.000	1	109.3390	0.000	1	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:1:	N[6]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:O-1:	C(N[6]C[6]2C)(CN[6]O)(CH3)(H)	C(CN[6]CH)(H)3	C(N[6]C[6,6a]C[6])(CN[6]CH)(O)	C(N[6]C[6]2C)(CN[6]O)(CH3)(H)	C(CN[6]CH)(H)3	C(N[6]C[6,6a]C[6])(CN[6]CH)(O)	105.4370	0.000	1	105.4370	0.000	1	105.4370	0.000	1	109.1500	3.095	58	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	3:4:3:	B-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	C(BC[6a]3)(CC[6a]N)(CH3)(H)	C(CBCH)(H)3	C(C[6a]C[6a]2)(CBCH)(NCH)	C(BC[6a]3)(CC[6a]N)(CH3)(H)	C(CBCH)(H)3	C(C[6a]C[6a]2)(CBCH)(NCH)	112.7300	0.000	1	112.7300	0.000	1	112.7300	0.000	1	112.7300	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	4:4:1:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[6]HO)(CC[5]O)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5]2O)(CCCH)(O)	C(CC[6]HO)(CC[5]O)(CH3)(H)	C(CCCH)(H)3	C(C[5]C[5]2O)(CCCH)(O)	110.6190	0.000	1	110.6190	0.000	1	110.6190	0.000	1	110.6190	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	4:4:3:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C-4:Si-4:C-3:	C(CC[6a]HO)(CSiC)(CH3)(H)	C(CCCH)(H)3	C(CCCH)(SiC3)(CHH)	C(CC[6a]HO)(CSiC)(CH3)(H)	C(CCCH)(H)3	C(CCCH)(SiC3)(CHH)	110.7160	0.000	1	110.7160	0.000	1	110.7160	0.000	1	110.5592	0.481	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	4:4:3:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	Si-4:C-4:C-3:	C(CCCN)(CSiC)(CH3)(H)	C(CCCH)(H)3	C(SiC[6a]CC)(CCCH)(CHH)	C(CCCN)(CSiC)(CH3)(H)	C(CCCH)(H)3	C(SiC[6a]CC)(CCCH)(CHH)	111.1330	0.000	1	111.1330	0.000	1	110.2747	0.586	3	110.5592	0.481	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	4:4:3:	C-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	Si-4:C-4:C-3:	C(CCHO)(CSiC)(CH3)(H)	C(CCCH)(H)3	C(SiC[6a]CC)(CCCH)(CHH)	C(CCHO)(CSiC)(CH3)(H)	C(CCCH)(H)3	C(SiC[6a]CC)(CCCH)(CHH)	109.8455	0.260	2	109.8455	0.067	2	110.2747	0.586	3	110.5592	0.481	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:1:1:1:	4:4:3:	C[5]-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	Si-4:C-4:C-3:	C(C[5]C[5]N[5]C)(CSiC)(CH3)(H)	C(CC[5]CH)(H)3	C(SiC[6a]CC)(CC[5]CH)(CHH)	C(C[5]C[5]N[5]C)(CSiC)(CH3)(H)	C(CC[5]CH)(H)3	C(SiC[6a]CC)(CC[5]CH)(CHH)	111.2560	0.000	1	111.2560	0.000	1	111.2560	0.000	1	110.5592	0.481	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:2:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]2H)(CC[6a]O)(CHHO)(H)	C(CCCH)(OH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(CHHO)(H)	C(CCCH)(OH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	107.3810	0.000	1	107.3810	0.000	1	107.3810	0.000	1	109.2445	6.945	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:2:1:1:	3:4:1:	S-4:C-3:C-4:H-1:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:O-1:	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	C(CCHS)(SC)(H)2	C(C[6a]C[6a]2)(CCHS)(O)	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	C(CCHS)(SC)(H)2	C(C[6a]C[6a]2)(CCHS)(O)	111.1080	0.000	1	111.1080	0.000	1	111.1080	0.000	1	109.2445	6.945	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:2:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:O-2:O-2:H-1:	C[5]-3:C-4:H-1:	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	C(CCCH)(OC)2(H)	C(C[5]C[5]2)(CCCH)(H)	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	C(CCCH)(OC)2(H)	C(C[5]C[5]2)(CCCH)(H)	110.1620	0.000	1	110.1620	0.000	1	110.1620	0.000	1	110.1620	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:3:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HO)(CN[5]O)(CHHN)(H)	C(CCCH)(NCC)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CHHN)(H)	C(CCCH)(NCC)(H)2	C(N[5]C[5]2)(CCCH)(O)	108.0090	0.000	1	108.0090	0.000	1	108.0090	0.000	1	109.3136	1.839	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:3:1:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]N[5]H)(CC[6a]O)(CCHH)(H)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(CCHH)(H)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[5]CH)(O)	110.5955	1.189	2	110.5955	1.413	2	110.5955	1.413	2	109.3136	1.839	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:3:1:1:	3:4:1:	C[6]-4:C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C(C[6]C[6]2H)(CC[5a]O)(CHHN)(H)	C(CC[6]CH)(NOO)(H)2	C(C[5a]N[5a]S[5a])(CC[6]CH)(O)	C(C[6]C[6]2H)(CC[5a]O)(CHHN)(H)	C(CC[6]CH)(NOO)(H)2	C(C[5a]N[5a]S[5a])(CC[6]CH)(O)	108.9690	0.000	1	108.9690	0.000	1	108.9690	0.000	1	109.3136	1.839	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:3:1:1:	3:4:1:	C[6]-4:C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[6]C[6]2H)(CC[6a]O)(CHHN)(H)	C(CC[6]CH)(NOO)(H)2	C(C[6a]C[6a]2)(CC[6]CH)(O)	C(C[6]C[6]2H)(CC[6a]O)(CHHN)(H)	C(CC[6]CH)(NOO)(H)2	C(C[6a]C[6a]2)(CC[6]CH)(O)	108.3990	0.000	1	108.3990	0.000	1	108.3990	0.000	1	109.3136	1.839	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:3:4:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HH)(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CC[6a]O)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CC[6a]O)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	108.4761	0.690	7	108.4761	0.476	7	108.4761	0.476	7	108.4761	0.476	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HH)(CC[6a]O)(CCHH)(H)	C(CCCH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(CCHH)(H)	C(CCCH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCCH)(O)	107.6380	0.000	1	107.6380	0.000	1	107.6380	0.000	1	110.1038	2.199	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]2H)(CN[5]O)(CCHH)(H)	C(CCCH)(CH3)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]2H)(CN[5]O)(CCHH)(H)	C(CCCH)(CH3)(H)2	C(N[5]C[5]2)(CCCH)(O)	108.0090	0.000	1	108.0090	0.000	1	109.8692	2.689	6	110.1038	2.199	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C(CCCH)(CCHH)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C(CCCH)(CCHH)(H)2	C(N[5]C[5]2)(CCCH)(O)	110.5040	0.000	1	110.5040	0.000	1	109.8692	2.689	6	110.1038	2.199	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C(CCCH)(CH3)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C(CCCH)(CH3)(H)2	C(N[5]C[5]2)(CCCH)(O)	110.3557	2.100	3	110.3557	4.409	3	109.8692	2.689	6	110.1038	2.199	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6a]HO)(CN[5]O)(CCHH)(H)	C(CCCH)(CCHH)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CCHH)(H)	C(CCCH)(CCHH)(H)2	C(N[5]C[5]2)(CCCH)(O)	109.6350	0.000	1	109.6350	0.000	1	109.8692	2.689	6	110.1038	2.199	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C[5]-3:C-4:O-1:	C(CC[3]HH)(CC[5]O)(CH3)(H)	C(C[3]C[3]2H)(CCCH)(H)2	C(C[5]C[5]2)(CCCH)(O)	C(CC[3]HH)(CC[5]O)(CH3)(H)	C(C[3]C[3]2H)(CCCH)(H)2	C(C[5]C[5]2)(CCCH)(O)	109.2230	0.000	1	109.2230	0.000	1	109.2230	0.000	1	110.1038	2.199	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(CC[6]HH)(CN[5]O)(CH3)(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C(N[5]C[5]2)(CCCH)(O)	C(CC[6]HH)(CN[5]O)(CH3)(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C(N[5]C[5]2)(CCCH)(O)	111.2690	0.000	2	111.2690	0.000	2	111.2690	0.000	2	110.1038	2.199	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(CCHH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(CCHH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[5]CH)(O)	111.8060	0.000	1	111.8060	0.000	1	111.8060	0.000	1	110.1038	2.199	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:1:	C[6]-4:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C-4:O-1:	C(C[6]C[6]2H)(CN[5]O)(CCHH)(H)	C(CC[6a]HH)(CC[6]CH)(H)2	C(N[5]C[5]2)(CC[6]CH)(O)	C(C[6]C[6]2H)(CN[5]O)(CCHH)(H)	C(CC[6a]HH)(CC[6]CH)(H)2	C(N[5]C[5]2)(CC[6]CH)(O)	109.0240	0.000	1	109.0240	0.000	1	109.0240	0.000	1	110.1038	2.199	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:1:	N[5]-4:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(N[5]C[5]2H)(CC[6a]O)(CCHH)(H)	C(CN[5]CH)(CCHH)(H)2	C(C[6a]C[6a]2)(CN[5]CH)(O)	C(N[5]C[5]2H)(CC[6a]O)(CCHH)(H)	C(CN[5]CH)(CCHH)(H)2	C(C[6a]C[6a]2)(CN[5]CH)(O)	109.1245	0.419	2	109.1245	0.176	2	109.1245	0.176	2	110.1038	2.199	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:1:	P-4:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(PC[6a]2O)(CC[6a]O)(CCHH)(H)	C(CCHO)(CCHP)(H)2	C(C[6a]C[6a]2)(CCHP)(O)	C(PC[6a]2O)(CC[6a]O)(CCHH)(H)	C(CCHO)(CCHP)(H)2	C(C[6a]C[6a]2)(CCHP)(O)	111.0440	0.000	1	111.0440	0.000	1	111.0440	0.000	1	110.1038	2.199	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:1:	S-4:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	C(CCHH)(CCHS)(H)2	C(C[6a]C[6a]2)(CCHS)(O)	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	C(CCHH)(CCHS)(H)2	C(C[6a]C[6a]2)(CCHS)(O)	111.5135	0.906	2	111.5135	0.820	2	111.5135	0.820	2	110.1038	2.199	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:3:	C-4:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]HN)(CC[6a]C)(CCHH)(H)	C(CCCH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCCH)(CHH)	C(CC[6a]HN)(CC[6a]C)(CCHH)(H)	C(CCCH)(CCHH)(H)2	C(C[6a]C[6a]2)(CCCH)(CHH)	110.1960	0.000	1	110.1960	0.000	1	110.1960	0.000	1	110.4415	0.121	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:3:	C-4:C-3:C-4:H-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]HO)(CC[6a]C)(CHHS)(H)	C(SC[6a]OO)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(CHH)	C(CC[6a]HO)(CC[6a]C)(CHHS)(H)	C(SC[6a]OO)(CCCH)(H)2	C(C[6a]C[6a]2)(CCCH)(CHH)	110.6870	0.000	1	110.6870	0.000	1	110.6870	0.000	1	110.4415	0.121	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	3:4:4:	C-4:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:C-4:	C(CC[6a]CH)(CC[5]C)(CCHH)(H)	C(CCCH)(CH3)(H)2	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	C(CC[6a]CH)(CC[5]C)(CCHH)(H)	C(CCCH)(CH3)(H)2	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	108.0390	0.000	1	108.0390	0.000	1	108.0390	0.000	1	108.0390	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:1:1:	4:4:1:	C-4:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	C(CN[5]HH)(CCCH)(H)2	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	C(CN[5]HH)(CCCH)(H)2	C(C[5]C[5]2H)(CCCH)(O)	113.6125	0.441	2	113.6125	0.194	2	113.6125	0.194	2	113.6125	0.194	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CN[5]CH)(CN[5]O)(CCHO)(H)	C(CCCH)(CH3)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]CH)(CN[5]O)(CCHO)(H)	C(CCCH)(CH3)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	110.4280	0.000	1	110.4280	0.000	1	110.4280	0.000	1	109.2415	2.816	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:2:1:	3:4:1:	C-4:C-3:C-4:H-1:	C[3]-4:C-4:O-2:H-1:	N[5]-3:C-4:O-1:	C(CC[3]HO)(CN[5]O)(CH3)(H)	C(C[3]C[3]2H)(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CC[3]HO)(CN[5]O)(CH3)(H)	C(C[3]C[3]2H)(CCCH)(OH)(H)	C(N[5]C[5]2)(CCCH)(O)	108.0550	0.000	1	108.0550	0.000	1	108.0550	0.000	1	109.2415	2.816	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:2:1:	4:4:1:	C-4:C-3:C-4:H-1:	C[6]-4:C-4:O-2:H-1:	C[5]-4:C-4:O-1:	C(CC[6]HO)(CC[5]O)(CH3)(H)	C(C[6]C[3,6]C[6]H)(CCCH)(OSi)(H)	C(C[5]C[5]2O)(CCCH)(O)	C(CC[6]HO)(CC[5]O)(CH3)(H)	C(C[6]C[3,6]C[6]H)(CCCH)(OSi)(H)	C(C[5]C[5]2O)(CCCH)(O)	110.2010	0.000	1	110.2010	0.000	1	110.2010	0.000	1	110.4740	0.149	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:2:1:	4:4:1:	C[3]-4:C-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C[5]-4:C-4:O-1:	C(C[3]C[3]2H)(CC[5]O)(CCHO)(H)	C(CC[3]CH)(CC[5]CH)(OC)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C(C[3]C[3]2H)(CC[5]O)(CCHO)(H)	C(CC[3]CH)(CC[5]CH)(OC)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	110.7470	0.000	1	110.7470	0.000	1	110.7470	0.000	1	110.4740	0.149	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:2:1:	4:4:3:	C-4:C-3:C-4:H-1:	C-4:C-4:O-2:H-1:	Si-4:C-4:C-3:	C(CCHO)(CSiC)(CH3)(H)	C(CCCH)2(OH)(H)	C(SiC[6a]CC)(CCCH)(CHH)	C(CCHO)(CSiC)(CH3)(H)	C(CCCH)2(OH)(H)	C(SiC[6a]CC)(CCCH)(CHH)	112.3415	0.334	2	112.3415	0.112	2	112.3415	0.112	2	112.3415	0.112	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:3:1:	3:4:1:	C-4:C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HH)(CC[6a]O)(CCHN)(H)	C(CCCH)(CF3)(NHS)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(CCHN)(H)	C(CCCH)(CF3)(NHS)(H)	C(C[6a]C[6a]2)(CCCH)(O)	109.7480	0.000	1	109.7480	0.000	1	109.7480	0.000	1	109.7480	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:1:	4:4:3:3:	4:4:3:	C-4:C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	Si-4:C-4:C-3:	C(CCCN)(CSiC)(CH3)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(SiC[6a]CC)(CCCH)(CHH)	C(CCCN)(CSiC)(CH3)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(SiC[6a]CC)(CCCH)(CHH)	114.6080	0.000	1	114.6080	0.000	1	114.6080	0.000	1	114.6080	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:2:	2:4:1:1:	3:4:1:	C-4:C-3:C-4:C-2:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	C(SC[6a])(CC3)(H)2	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	C(SC[6a])(CC3)(H)2	C(C[6a]C[6a]2)(CC3)(O)	108.0490	0.000	1	108.0490	0.000	1	108.0490	0.000	1	108.0490	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:2:	3:3:4:1:	3:4:1:	C-4:C-3:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(CC3)(H)	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(CC3)(H)	C(C[6a]C[6a]2)(CC3)(O)	109.1620	0.000	1	109.1620	0.000	1	109.1620	0.000	1	109.1620	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:2:	4:1:1:1:	4:4:1:	C[5]-4:C-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	C(CC[5]CO)(H)3	C(C[5]C[5]2O)(CC[5]CO)(O)	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	C(CC[5]CO)(H)3	C(C[5]C[5]2O)(CC[5]CO)(O)	108.6780	0.615	2	108.6780	0.378	2	108.6780	0.378	2	108.6780	0.378	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:3:	3:3:4:1:	4:2:1:	C-4:C[6]-3:C-4:C-3:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]N[5]H)(C[6]C[6]2)(CCHH)(COO)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CC[6]CC)(H)	C(CC[6]CC)(OC)(O)	C(CC[6a]N[5]H)(C[6]C[6]2)(CCHH)(COO)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CC[6]CC)(H)	C(CC[6]CC)(OC)(O)	105.4520	0.000	1	105.4520	0.000	1	105.4520	0.000	1	105.4520	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:3:	3:4:2:1:	4:2:1:	C-4:N-3:C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	C(C[6a]C[6a]2)(CCCN)(OH)(H)	C(CCCN)(OC)(O)	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	C(C[6a]C[6a]2)(CCCN)(OH)(H)	C(CCCN)(OC)(O)	108.1300	0.000	1	108.1300	0.000	1	108.1300	0.000	1	108.1300	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C-4:N-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NNiC)(CH3)(COO)	C(CCCN)(H)3	C(CCCN)(ONi)(O)	C(CCHH)(NNiC)(CH3)(COO)	C(CCCN)(H)3	C(CCCN)(ONi)(O)	106.6664	0.822	5	106.6664	0.676	5	106.6664	0.676	5	107.3515	3.357	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	C(CC[5]CN)(H)3	C(CC[5]CN)(OC)(O)	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	C(CC[5]CN)(H)3	C(CC[5]CN)(OC)(O)	110.7770	0.000	1	110.7770	0.000	1	110.7770	0.000	1	107.3515	3.357	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C-4:C[6]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]N[5]H)(C[6]C[6]2)(CCHH)(COO)	C(CC[6]CC)(CCC)(H)2	C(CC[6]CC)(OC)(O)	C(CC[6a]N[5]H)(C[6]C[6]2)(CCHH)(COO)	C(CC[6]CC)(CCC)(H)2	C(CC[6]CC)(OC)(O)	107.2890	0.000	1	107.2890	0.000	1	107.2890	0.000	1	105.4125	8.777	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	C(CC[6a]C[5]C)(CCH)(H)2	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	C(CC[6a]C[5]C)(CCH)(H)2	C(CC[6a]C[5]C)(OC)(O)	102.8880	0.000	2	102.8880	0.000	2	104.7870	10.819	3	105.4125	8.777	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	C(CC[6a]C[5]C)(CCC)(H)2	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	C(CC[6a]C[5]C)(CCC)(H)2	C(CC[6a]C[5]C)(OC)(O)	108.5850	0.000	1	108.5850	0.000	1	104.7870	10.819	3	105.4125	8.777	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:3:	4:3:1:1:	4:4:1:	C[5]-4:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:N-4:O-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	C(CC[6a]C[5]C)(CCH)(H)2	C(CC[6a]C[5]C)(NH3)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	C(CC[6a]C[5]C)(CCH)(H)2	C(CC[6a]C[5]C)(NH3)(O)	103.6550	0.000	1	103.6550	0.000	1	103.6550	0.000	1	103.6550	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C-4:N-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NNiC)(CH3)(COO)	C(CCCH)(CCCN)(H)2	C(CCCN)(ONi)(O)	C(CCHH)(NNiC)(CH3)(COO)	C(CCCH)(CCCN)(H)2	C(CCCN)(ONi)(O)	108.3375	1.068	2	108.3375	1.142	2	107.7530	2.600	6	107.7530	2.600	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C-4:N-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NNiC)(CH3)(COO)	C(CCCN)(CCHH)(H)2	C(CCCN)(ONi)(O)	C(CCHH)(NNiC)(CH3)(COO)	C(CCCN)(CCHH)(H)2	C(CCCN)(ONi)(O)	106.5473	0.641	3	106.5473	0.411	3	107.7530	2.600	6	107.7530	2.600	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C-4:N-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	C(CCCN)(CCHH)(H)2	C(CCCN)(OC)(O)	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	C(CCCN)(CCHH)(H)2	C(CCCN)(OC)(O)	110.2010	0.000	1	110.2010	0.000	1	107.7530	2.600	6	107.7530	2.600	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:4:	3:4:1:1:	3:4:1:	C-4:C-3:C-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:S-1:	C(CC[6a]HH)(CC[6a]S)(CH3)2	C(C[6a]C[6a]2)(CC3)(H)2	C(C[6a]C[6a]2)(CC3)(S)	C(CC[6a]HH)(CC[6a]S)(CH3)2	C(C[6a]C[6a]2)(CC3)(H)2	C(C[6a]C[6a]2)(CC3)(S)	110.2830	0.000	1	110.2830	0.000	1	110.2830	0.000	1	110.2830	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:4:	4:1:1:1:	3:4:1:	C-4:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:S-1:	C(CC[6a]HH)(CC[6a]S)(CH3)2	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(S)	C(CC[6a]HH)(CC[6a]S)(CH3)2	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(S)	108.7430	0.540	2	108.7430	0.292	2	108.7430	0.292	2	108.7430	0.292	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:4:	4:1:1:1:	3:4:2:	C-4:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-2:	C(CC[5]CC)(CC[6a]N)(CH3)2	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(NTi)	C(CC[5]CC)(CC[6a]N)(CH3)2	C(CC3)(H)3	C(C[6a]C[6a]2)(CC3)(NTi)	110.1985	2.829	2	110.1985	8.004	2	110.1985	8.004	2	110.1985	8.004	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:3:4:4:	4:4:4:4:	3:4:2:	C-4:C-3:C-4:C-4:	C[5]-4:C-4:C-4:C-4:	C[6a]-3:C-4:N-2:	C(CC[5]CC)(CC[6a]N)(CH3)2	C(C[5]C[5]2Ti)(CC3)(CH3)2	C(C[6a]C[6a]2)(CC3)(NTi)	C(CC[5]CC)(CC[6a]N)(CH3)2	C(C[5]C[5]2Ti)(CC3)(CH3)2	C(C[6a]C[6a]2)(CC3)(NTi)	106.1950	0.000	1	106.1950	0.000	1	106.1950	0.000	1	106.1950	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	2:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	S-2:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHS)(CH3)(CNO)(H)	C(SC[6a])(CCCH)(H)2	C(NC[6a]N[6a])(CCCH)(O)	C(CHHS)(CH3)(CNO)(H)	C(SC[6a])(CCCH)(H)2	C(NC[6a]N[6a])(CCCH)(O)	106.1000	1.537	2	106.1000	2.363	2	106.1000	2.363	2	106.1000	2.363	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	2:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	S-2:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CHHS)(NH3)(COO)(H)	C(SC[6a])(CCHN)(H)2	C(CCHN)(O)2	C(CHHS)(NH3)(COO)(H)	C(SC[6a])(CCHN)(H)2	C(CCHN)(O)2	109.2910	0.000	1	109.2910	0.000	1	109.2910	0.000	1	109.2910	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	2:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	S-2:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHN)(CHHS)(COO)(H)	C(SC[6a])(CCCH)(H)2	C(CCCH)(OC)(O)	C(CCHN)(CHHS)(COO)(H)	C(SC[6a])(CCCH)(H)2	C(CCCH)(OC)(O)	109.6950	0.000	1	109.6950	0.000	1	109.6950	0.000	1	109.6950	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	2:4:4:1:	3:4:1:	C-4:C-4:C-3:H-1:	S-2:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCHO)(CCHS)(CNO)(H)	C(SC[6a])(CCCH)(CCHH)(H)	C(NC[6a]H)(CCCH)(O)	C(CCHO)(CCHS)(CNO)(H)	C(SC[6a])(CCCH)(CCHH)(H)	C(NC[6a]H)(CCCH)(O)	110.4730	0.000	1	110.4730	0.000	1	110.4730	0.000	1	110.4730	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	2:4:4:1:	4:2:1:	C-4:C-4:C-3:H-1:	O-2:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)(COO)(H)	C(OC[6])(CCCH)2(H)	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	C(OC[6])(CCCH)2(H)	C(CCCH)(OC)(O)	109.1940	0.388	3	109.1940	0.151	3	109.1940	0.151	3	109.1940	0.151	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	2:4:4:1:	4:3:1:	C-4:C-4:C-3:H-1:	S-2:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CCHS)(CH3)(CCO)(H)	C(SC[6a])(CCCH)(CCHH)(H)	C(CCCH)(CCH)(O)	C(CCHS)(CH3)(CCO)(H)	C(SC[6a])(CCCH)(CCHH)(H)	C(CCCH)(CCH)(O)	109.8350	0.000	1	109.8350	0.000	1	109.8350	0.000	1	109.8350	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	2:4:4:1:	4:4:1:	C-4:C-4:C-3:H-1:	O-2:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(OC[6])(CCCH)(CCCO)(H)	C(CCCF)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	C(OC[6])(CCCH)(CCCO)(H)	C(CCCF)(CCCH)(O)	109.2660	0.000	1	109.2660	0.000	1	109.2660	0.000	1	109.2660	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:2:4:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	110.5500	0.000	1	110.5500	0.000	1	110.5500	0.000	1	111.4365	1.572	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:2:4:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:S-2:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]HS)(CCHO)(CNO)(H)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HS)(CCHO)(CNO)(H)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(NC[6a]H)(CCCH)(O)	112.3230	0.000	1	112.3230	0.000	1	112.3230	0.000	1	111.4365	1.572	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:3:4:1:	2:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	N-2:C-4:O-1:	C(CC[6a]2H)(CCHO)(CNO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(NC[6a])(CCCH)(O)	C(CC[6a]2H)(CCHO)(CNO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(NC[6a])(CCCH)(O)	111.7450	0.403	2	111.7450	0.162	2	110.9553	1.952	3	110.9553	1.952	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:3:4:1:	2:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	N-2:C-4:O-1:	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(NC[6a])(CCCH)(O)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(NC[6a])(CCCH)(O)	109.3760	0.000	1	109.3760	0.000	1	110.9553	1.952	3	110.9553	1.952	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:3:4:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6]-3:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]C[6]H)(CCHO)(CNO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCCH)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]C[6]H)(CCHO)(CNO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCCH)(H)	C(NC[6a]H)(CCCH)(O)	110.8380	0.000	1	110.8380	0.000	1	110.8380	0.000	1	109.7953	1.180	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:3:4:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]2H)(CCHO)(CNO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]2H)(CCHO)(CNO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(NC[6a]H)(CCCH)(O)	108.6700	0.000	1	108.6700	0.000	1	109.2740	0.730	2	109.7953	1.180	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:3:4:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)2(CCCH)(H)	C(NC[6a]H)(CCCH)(O)	109.8780	0.000	1	109.8780	0.000	1	109.2740	0.730	2	109.7953	1.180	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:3:4:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-3:C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CC[6a]O)2(CCCH)(H)	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	C(CC[6a]O)2(CCCH)(H)	C(CCCH)(OC)(O)	112.3140	0.000	1	112.3140	0.000	1	112.3140	0.000	1	112.3140	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:3:4:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(NC[6a]S)(CCCH)(H)	C(CCCH)(CHH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(NC[6a]S)(CCCH)(H)	C(CCCH)(CHH)(H)	108.7885	0.210	2	108.7885	0.044	2	108.7885	0.044	2	108.9590	0.109	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:3:4:1:	4:3:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]2H)(NH3)(CNO)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(NCH)(O)	C(CC[6a]2H)(NH3)(CNO)(H)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CCHN)(NCH)(O)	109.3000	0.000	1	109.3000	0.000	1	109.3000	0.000	1	108.9590	0.109	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:3:4:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:B[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]B[5]H)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(B[5]O[5]2)(CCCH)(H)	C(CCCH)(CH3)(O)	C(CC[6a]B[5]H)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(B[5]O[5]2)(CCCH)(H)	C(CCCH)(CH3)(O)	111.3695	0.161	2	111.3695	0.026	2	111.3695	0.026	2	111.7183	0.378	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:3:4:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CCCH)(CCHH)(O)	C(CC[6a]HN)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CCCH)(CCHH)(O)	112.4160	0.000	1	112.4160	0.000	1	112.4160	0.000	1	111.7183	0.378	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:3:4:3:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:C-4:C-3:	C-3:C-4:H-1:	C(CC[6a]CC)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C(CC[5]H)(CCCH)(H)	C(CC[6a]CC)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C(CC[5]H)(CCCH)(H)	111.7580	0.000	1	111.7580	0.000	1	111.7580	0.000	1	111.7580	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:3:4:3:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:N-3:	C-4:O-2:O-1:	C(CC[6a]2N)(CHHP)(COO)(H)	C(C[6a]C[6a]2)2(CCCH)(NHH)	C(CCCH)(OC)(O)	C(CC[6a]2N)(CHHP)(COO)(H)	C(C[6a]C[6a]2)2(CCCH)(NHH)	C(CCCH)(OC)(O)	110.9960	0.000	1	110.9960	0.000	1	110.9960	0.000	1	110.9960	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:3:4:3:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:N-3:C-4:C-3:	C-4:C-3:H-1:	C(CC[6a]CN)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	C(CCCH)(CCH)(H)	C(CC[6a]CN)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	C(CCCH)(CCH)(H)	113.0480	0.000	1	113.0480	0.000	1	113.0480	0.000	1	113.0480	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	2:4:1:	C-4:B-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[6a]HH)(BC[5]HH)(COO)(H)	C(C[6a]C[6a]2)(CBCH)(H)2	C(OC[6])(CBCH)(O)	C(CC[6a]HH)(BC[5]HH)(COO)(H)	C(C[6a]C[6a]2)(CBCH)(H)2	C(OC[6])(CBCH)(O)	109.8275	1.142	2	109.8275	1.304	2	109.8275	1.304	2	107.9340	2.886	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[5a]HH)(CCHH)(COO)(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(OC[6a])(CCCH)(O)	C(CC[5a]HH)(CCHH)(COO)(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(OC[6a])(CCCH)(O)	108.2330	0.000	1	108.2330	0.000	1	106.9873	0.790	4	107.9340	2.886	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[5a]HH)(CCHH)(COO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(OC[6a])(CCCH)(O)	C(CC[5a]HH)(CCHH)(COO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(OC[6a])(CCCH)(O)	106.5720	0.389	3	106.5720	0.151	3	106.9873	0.790	4	107.9340	2.886	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	2:4:4:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N-2:C-4:C-4:	C(CC[6a]HH)(CCHH)(CCN)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(NN[5])(CCCH)(CH3)	C(CC[6a]HH)(CCHH)(CCN)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(NN[5])(CCCH)(CH3)	111.8290	0.000	1	111.8290	0.000	1	112.1280	0.179	2	112.1280	0.179	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	2:4:4:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N-2:C-4:C-4:	C(CC[6a]HH)(CH3)(CCN)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(NN[5])(CCCH)(CCHH)	C(CC[6a]HH)(CH3)(CCN)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(NN[5])(CCCH)(CCHH)	112.4270	0.000	1	112.4270	0.000	1	112.1280	0.179	2	112.1280	0.179	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CC[6a]O)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CC[6a]O)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	110.4890	0.000	1	110.4890	0.000	1	110.7225	0.109	2	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CHHN)(CCH)(H)	C(CC[6a]O)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	C(CCHH)(CHHN)(CCH)(H)	C(CC[6a]O)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	110.9560	0.000	1	110.9560	0.000	1	110.7225	0.109	2	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-3:C-4:O-1:	C(CCHH)2(CCO)(H)	C(CC[6]C)(CCCH)(H)2	C(CC[6]H)(CCCH)(O)	C(CCHH)2(CCO)(H)	C(CC[6]C)(CCCH)(H)2	C(CC[6]H)(CCCH)(O)	111.1488	0.436	5	111.1488	0.190	5	111.1488	0.190	5	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	110.1670	0.612	2	110.1670	0.375	2	110.7267	1.994	4	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]C)(CCCH)(H)	C(CC[6a]HH)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]C)(CCCH)(H)	109.8110	0.000	1	109.8110	0.000	1	110.7267	1.994	4	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCHO)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CCHO)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	112.7620	0.000	1	112.7620	0.000	1	110.7267	1.994	4	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[6a]C[6a]N[6a])(CCCH)(O)	C(CC[6a]HH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(C[6a]C[6a]N[6a])(CCCH)(O)	109.3375	2.689	6	109.3375	7.228	6	109.3375	7.228	6	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CCCH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HH)(CCCH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(NC[6a]H)(CCCH)(O)	108.3340	1.451	2	108.3340	2.105	2	109.3680	4.260	3	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HH)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(NC[6a]H)(CCCH)(O)	111.4360	0.000	1	111.4360	0.000	1	109.3680	4.260	3	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CH3)(CNO)(H)	C(NC[6a]S)(CCCH)(H)2	C(NC[6a]C)(CCCH)(O)	C(CHHN)(CH3)(CNO)(H)	C(NC[6a]S)(CCCH)(H)2	C(NC[6a]C)(CCCH)(O)	109.0420	0.000	1	109.0420	0.000	1	109.0420	0.000	1	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	N[5]-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CN[5]HH)(CCCH)(CCH)(H)	C(N[5]C[5]2)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	C(CN[5]HH)(CCCH)(CCH)(H)	C(N[5]C[5]2)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	110.0280	0.000	1	110.0280	0.000	1	110.0280	0.000	1	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(NCuHH)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]Cu)(CCHN)(O)	C(CC[6a]HH)(NCuHH)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]Cu)(CCHN)(O)	110.9195	2.043	4	110.9195	4.174	4	110.8008	3.201	5	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(NNiHH)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]Ni)(CCHN)(O)	C(CC[6a]HH)(NNiHH)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(NC[6a]Ni)(CCHN)(O)	110.3260	0.000	1	110.3260	0.000	1	110.8008	3.201	5	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	C[5,6]-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5,6]CH)(H)2	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5,6]CH)(H)2	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	107.2785	0.317	4	107.2785	0.100	4	107.2785	0.100	4	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	3:4:1:	P-4:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(PC[6a]2O)(CCHH)(CCH)(H)	C(CC[6a]O)(CCHP)(H)2	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2O)(CCHH)(CCH)(H)	C(CC[6a]O)(CCHP)(H)2	C(CC[6a]H)(CCHP)(H)	111.4770	0.000	1	111.4770	0.000	1	111.4770	0.000	1	109.9341	3.677	32	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	B[5]-3:C-4:H-1:H-1:	C-4:H-1:O-1:	C(CB[5]HH)(CCCH)(CHO)(H)	C(B[5]O[5]2)(CCCH)(H)2	C(CCCH)(H)(O)	C(CB[5]HH)(CCCH)(CHO)(H)	C(B[5]O[5]2)(CCCH)(H)2	C(CCCH)(H)(O)	109.9870	0.000	1	109.9870	0.000	1	109.9870	0.000	1	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(CH3)(COO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(O)2	C(CCHH)(CH3)(COO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(O)2	112.1595	0.269	2	112.1595	0.073	2	112.1595	0.073	2	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:O-1:	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(H)2	C(CCCH)(H)(O)	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(H)2	C(CCCH)(H)(O)	106.5680	0.000	1	106.5680	0.000	1	106.5680	0.000	1	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6a]HH)2(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(O)2	C(CC[6a]HH)2(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(O)2	109.5145	1.971	2	109.5145	3.884	2	109.5145	3.884	2	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NH3)(COO)(H)	C(CC[6a]O)(CCHN)(H)2	C(CCHN)(O)2	C(CCHH)(NH3)(COO)(H)	C(CC[6a]O)(CCHN)(H)2	C(CCHN)(O)2	111.8010	0.000	1	111.8010	0.000	1	111.8010	0.000	1	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[5]HH)(NCoHH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(O)2	C(CC[5]HH)(NCoHH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(O)2	110.5670	0.000	1	110.5670	0.000	1	111.8288	4.550	29	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[5]HH)(NH3)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(O)2	C(CC[5]HH)(NH3)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(O)2	111.8738	2.158	28	111.8738	4.657	28	111.8288	4.550	29	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[5a]HH)(NCHH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(O)2	C(CC[5a]HH)(NCHH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(O)2	112.5110	0.000	1	112.5110	0.000	1	111.0659	1.184	32	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[5a]HH)(NH3)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(O)2	C(CC[5a]HH)(NH3)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(O)2	111.1565	0.881	28	111.1565	0.777	28	111.0659	1.184	32	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[5a]HH)(NH3)(COO)(H)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CCHN)(O)2	C(CC[5a]HH)(NH3)(COO)(H)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CCHN)(O)2	109.7383	2.018	3	109.7383	4.071	3	111.0659	1.184	32	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6]HH)(NH3)(COO)(H)	C(C[6]C[6]N[6])(CCHN)(H)2	C(CCHN)(O)2	C(CC[6]HH)(NH3)(COO)(H)	C(C[6]C[6]N[6])(CCHN)(H)2	C(CCHN)(O)2	113.0490	0.000	1	113.0490	0.000	1	113.0490	0.000	1	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:Cl-1:O-1:	C(CC[6a]HH)(NCCH)(CClO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(Cl)(O)	C(CC[6a]HH)(NCCH)(CClO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(Cl)(O)	115.0920	0.000	1	115.0920	0.000	1	115.0920	0.000	1	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6a]HH)(NCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	C(CC[6a]HH)(NCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	111.2655	0.194	2	111.2655	0.038	2	111.9546	3.413	57	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6a]HH)(NH3)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	C(CC[6a]HH)(NH3)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(O)2	111.9797	1.876	55	111.9797	3.521	55	111.9546	3.413	57	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:1:1:	N-4:C-4:C-3:H-1:	S-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(NCoHH)(CHHS)(COO)(H)	C(SCdCo)(CCHN)(H)2	C(CCHN)(O)2	C(NCoHH)(CHHS)(COO)(H)	C(SCdCo)(CCHN)(H)2	C(CCHN)(O)2	112.9260	0.000	1	112.9260	0.000	1	112.9260	0.000	1	111.6510	3.386	128	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:B-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(BC[5]HH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CBCH)(H)2	C(CBCH)(OC)(O)	C(CC[5a]HH)(BC[5]HH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CBCH)(H)2	C(CBCH)(OC)(O)	112.6080	0.000	1	112.6080	0.000	1	112.6080	0.000	1	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	C(C[6a]C[6a]2)(CCCF)(H)2	C(CCCF)(OC)(O)	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	C(C[6a]C[6a]2)(CCCF)(H)2	C(CCCF)(OC)(O)	112.7710	0.000	1	112.7710	0.000	1	112.7710	0.000	1	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(OH)(O)	C(CCHH)(CH3)(COO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(OH)(O)	111.8655	0.586	2	111.8655	0.344	2	111.1550	2.102	6	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CHHN)(COO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CCHH)(CHHN)(COO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(OC)(O)	112.0775	0.984	2	112.0775	0.967	2	111.1550	2.102	6	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHH)(COO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(OC)(O)	108.7630	0.000	1	108.7630	0.000	1	111.1550	2.102	6	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)(H)	C(CN[5]O)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(H)	C(CN[5]O)(CCCH)(H)2	C(CCCH)(OC)(O)	110.2810	0.000	1	110.2810	0.000	1	111.1550	2.102	6	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCCN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCCN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	106.7075	1.737	2	106.7075	3.018	2	109.2044	3.900	14	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	109.3890	0.569	2	109.3890	0.323	2	109.2044	3.900	14	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	111.1320	0.000	1	111.1320	0.000	1	109.2044	3.900	14	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CH3)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)(CH3)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(H)2	C(CCCH)(OC)(O)	107.7890	0.000	1	107.7890	0.000	1	109.2044	3.900	14	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CHHN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)(CHHN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	112.2130	0.000	1	112.2130	0.000	1	109.2044	3.900	14	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CHHN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(ONi)(O)	C(CC[6a]HH)(CHHN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(ONi)(O)	108.0600	0.000	1	108.0600	0.000	1	109.2044	3.900	14	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CN[5]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)(CN[5]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	107.6420	0.375	2	107.6420	0.140	2	109.2044	3.900	14	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)2(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)2(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	110.2950	2.243	2	110.2950	5.031	2	109.2044	3.900	14	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)2(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OFe)(O)	C(CC[6a]HH)2(COO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(OFe)(O)	110.8000	1.105	2	110.8000	1.220	2	109.2044	3.900	14	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	N-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)2(COO)(H)	C(NC[6a]S)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CHHN)2(COO)(H)	C(NC[6a]S)(CCCH)(H)2	C(CCCH)(OC)(O)	110.5640	4.559	2	110.5640	20.788	2	110.5640	20.788	2	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	C(N[5a]C[5a,6a]C[5a])(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	C(N[5a]C[5a,6a]C[5a])(CCCH)(H)2	C(CCCH)(OC)(O)	107.1905	1.313	2	107.1905	1.724	2	107.1905	1.724	2	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	P-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CHHP)(COO)(H)	C(PC[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HO)(CHHP)(COO)(H)	C(PC[6a]2)(CCCH)(H)2	C(CCCH)(OC)(O)	109.0190	0.000	1	109.0190	0.000	1	109.0190	0.000	1	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(NFeCH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OFe)(O)	C(CC[5]HH)(NFeCH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OFe)(O)	112.4853	1.076	3	112.4853	1.157	3	110.6931	3.874	21	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(NH3)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[5]HH)(NH3)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OC)(O)	112.7310	0.000	1	112.7310	0.000	1	110.6931	3.874	21	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(NH3)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OCd)(O)	C(CC[5]HH)(NH3)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OCd)(O)	107.5490	0.738	2	107.5490	0.545	2	110.6931	3.874	21	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(NH3)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[5]HH)(NH3)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OH)(O)	111.1867	2.468	6	111.1867	6.093	6	110.6931	3.874	21	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(NMoHH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OMo)(O)	C(CC[5]HH)(NMoHH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OMo)(O)	110.0797	1.350	3	110.0797	1.823	3	110.6931	3.874	21	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(NNiCH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(ONi)(O)	C(CC[5]HH)(NNiCH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(ONi)(O)	110.8610	0.000	1	110.8610	0.000	1	110.6931	3.874	21	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(NNiHH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(ONi)(O)	C(CC[5]HH)(NNiHH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(ONi)(O)	111.5170	0.000	1	111.5170	0.000	1	110.6931	3.874	21	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(NReHH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(ORe)(O)	C(CC[5]HH)(NReHH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(ORe)(O)	109.7925	0.940	2	109.7925	0.883	2	110.6931	3.874	21	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(NRuHH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(ORu)(O)	C(CC[5]HH)(NRuHH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(ORu)(O)	110.2190	0.000	1	110.2190	0.000	1	110.6931	3.874	21	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(NTcHH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OTc)(O)	C(CC[5]HH)(NTcHH)(COO)(H)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CCHN)(OTc)(O)	109.7300	0.000	1	109.7300	0.000	1	110.6931	3.874	21	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(NCoHH)(COO)(H)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CCHN)(OCo)(O)	C(CC[5a]HH)(NCoHH)(COO)(H)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CCHN)(OCo)(O)	113.0460	0.000	1	113.0460	0.000	1	112.9379	3.620	7	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(NCuCH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OCu)(O)	C(CC[5a]HH)(NCuCH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OCu)(O)	111.2980	0.000	1	111.2980	0.000	1	112.9379	3.620	7	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(NCuHH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OCu)(O)	C(CC[5a]HH)(NCuHH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OCu)(O)	111.6920	0.000	1	111.6920	0.000	1	112.9379	3.620	7	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(NH3)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[5a]HH)(NH3)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OH)(O)	114.1393	2.495	3	114.1393	6.227	3	112.9379	3.620	7	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(NPdHH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[5a]HH)(NPdHH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(OC)(O)	112.1110	0.000	1	112.1110	0.000	1	112.9379	3.620	7	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(NCuHH)(COO)(H)	C(C[6]C[6]2)(CCHN)(H)2	C(CCHN)(OCu)(O)	C(CC[6]HH)(NCuHH)(COO)(H)	C(C[6]C[6]2)(CCHN)(H)2	C(CCHN)(OCu)(O)	111.5850	0.325	2	111.5850	0.106	2	111.5850	0.106	2	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(NCHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	112.3605	0.129	2	112.3605	0.017	2	112.5935	4.069	86	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NCoHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OCo)(O)	C(CC[6a]HH)(NCoHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OCo)(O)	112.5564	0.981	7	112.5564	0.962	7	112.5935	4.069	86	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NCuCH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OCu)(O)	C(CC[6a]HH)(NCuCH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OCu)(O)	111.4652	2.703	4	111.4652	7.305	4	112.5935	4.069	86	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NCuHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OCu)(O)	C(CC[6a]HH)(NCuHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OCu)(O)	112.0592	1.108	9	112.0592	1.227	9	112.5935	4.069	86	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NH3)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(NH3)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	113.3630	1.684	8	113.3630	2.836	8	112.5935	4.069	86	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NH3)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[6a]HH)(NH3)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OH)(O)	112.9032	2.069	39	112.9032	4.279	39	112.5935	4.069	86	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NNiHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(ONi)(O)	C(CC[6a]HH)(NNiHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(ONi)(O)	112.3417	2.386	12	112.3417	5.695	12	112.5935	4.069	86	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NOsCH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OOs)(O)	C(CC[6a]HH)(NOsCH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OOs)(O)	115.2700	0.000	1	115.2700	0.000	1	112.5935	4.069	86	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NPdCC)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OPd)(O)	C(CC[6a]HH)(NPdCC)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OPd)(O)	111.8925	1.901	2	111.8925	3.615	2	112.5935	4.069	86	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NPdHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(NPdHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	111.9960	0.000	1	111.9960	0.000	1	112.5935	4.069	86	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(NRuHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CC[6a]HH)(NRuHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(OC)(O)	106.7510	0.000	1	106.7510	0.000	1	112.5935	4.069	86	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]N[6]H)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(CC[6]CH)(OC)(O)	C(C[6]C[6]N[6]H)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(CC[6]CH)(OC)(O)	111.7120	0.000	1	111.7120	0.000	1	111.7120	0.000	1	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	S-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NCoHH)(CHHS)(COO)(H)	C(SCdCo)(CCHN)(H)2	C(CCHN)(OH)(O)	C(NCoHH)(CHHS)(COO)(H)	C(SCdCo)(CCHN)(H)2	C(CCHN)(OH)(O)	113.4470	0.175	2	113.4470	0.031	2	112.3452	2.505	4	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	S-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NCoHH)(CHHS)(COO)(H)	C(SCoCu)(CCHN)(H)2	C(CCHN)(OH)(O)	C(NCoHH)(CHHS)(COO)(H)	C(SCoCu)(CCHN)(H)2	C(CCHN)(OH)(O)	111.2435	1.621	2	111.2435	2.629	2	112.3452	2.505	4	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:1:	P-4:C-4:C-3:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(PC[6a]2Pd)(CC[6]HH)(COO)(H)	C(C[6]C[6]N[6])(CCHP)(H)2	C(CCHP)(OC)(O)	C(PC[6a]2Pd)(CC[6]HH)(COO)(H)	C(C[6]C[6]N[6])(CCHP)(H)2	C(CCHP)(OC)(O)	110.3290	0.000	1	110.3290	0.000	1	110.3290	0.000	1	111.8017	5.274	149	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:2:2:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CC[6a]HH)(NNiHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(ONi)2	C(CC[6a]HH)(NNiHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(ONi)2	112.9610	0.078	2	112.9610	0.006	2	112.9610	0.006	2	112.9610	0.006	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-3:O-1:	C(CC[6a]ClH)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(Cl)(H)	C(CCCH)(CCH)(O)	C(CC[6a]ClH)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(Cl)(H)	C(CCCH)(CCH)(O)	108.5410	0.000	1	108.5410	0.000	1	108.5410	0.000	1	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(CHH)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(CHH)(H)	113.4880	0.000	1	113.4880	0.000	1	113.4880	0.000	1	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CCCH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CCCH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCH)(O)	108.3900	0.000	1	108.3900	0.000	1	109.1587	0.687	4	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCC)(O)	C(CC[6a]HH)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCC)(O)	108.9840	0.000	1	108.9840	0.000	1	109.1587	0.687	4	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CHHN)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CHHN)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(NCH)(O)	109.6305	0.998	2	109.6305	0.995	2	109.1587	0.687	4	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	N-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CH3)(CCH)(H)	C(NC[6a]S)(CCCH)(H)2	C(CCCH)(CHH)(H)	C(CHHN)(CH3)(CCH)(H)	C(NC[6a]S)(CCCH)(H)2	C(CCCH)(CHH)(H)	109.3205	1.640	2	109.3205	2.689	2	109.3205	2.689	2	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCHH)(CCH)(H)	C(N[5]C[5]2)(CCCH)(H)2	C(CCCH)(CCC)(H)	C(CN[5]HH)(CCHH)(CCH)(H)	C(N[5]C[5]2)(CCCH)(H)2	C(CCCH)(CCC)(H)	107.6930	0.000	1	107.6930	0.000	1	107.6930	0.000	1	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[5a]HH)(CH3)(CNO)(H)	C(N[5a]C[5a,6a]N[5a])(CCCH)(H)2	C(CCCH)(NHH)(O)	C(CN[5a]HH)(CH3)(CNO)(H)	C(N[5a]C[5a,6a]N[5a])(CCCH)(H)2	C(CCCH)(NHH)(O)	110.9550	0.000	1	110.9550	0.000	1	110.8500	0.022	2	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[5a]HH)(CH3)(CNO)(H)	C(N[5a]N[5a]2)(CCCH)(H)2	C(CCCH)(NHH)(O)	C(CN[5a]HH)(CH3)(CNO)(H)	C(N[5a]N[5a]2)(CCCH)(H)2	C(CCCH)(NHH)(O)	110.7450	0.000	1	110.7450	0.000	1	110.8500	0.022	2	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[5a]HH)(NH3)(CNO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CC[5a]HH)(NH3)(CNO)(H)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CCHN)(NCH)(O)	113.1250	0.563	4	113.1250	0.317	4	113.1250	0.317	4	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(NCuCH)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCuC)(O)	C(CC[6a]HH)(NCuCH)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCuC)(O)	112.1280	2.326	3	112.1280	5.410	3	111.4177	2.265	24	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(NCuHH)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCuC)(O)	C(CC[6a]HH)(NCuHH)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCuC)(O)	109.9910	0.404	2	109.9910	0.164	2	111.4177	2.265	24	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(NH3)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CC[6a]HH)(NH3)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(O)	111.2897	1.209	14	111.2897	1.462	14	111.4177	2.265	24	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(NH3)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NHH)(O)	C(CC[6a]HH)(NH3)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NHH)(O)	111.2230	0.154	2	111.2230	0.024	2	111.4177	2.265	24	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(NNiCH)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NNiC)(O)	C(CC[6a]HH)(NNiCH)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NNiC)(O)	112.0765	3.580	2	112.0765	12.817	2	111.4177	2.265	24	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(NTcHH)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NTcC)(O)	C(CC[6a]HH)(NTcHH)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NTcC)(O)	113.0050	0.000	1	113.0050	0.000	1	111.4177	2.265	24	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:O-3:O-1:	C(CC[6a]HH)(NNiHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(ONi2)(O)	C(CC[6a]HH)(NNiHH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(ONi2)(O)	112.5187	3.120	3	112.5187	9.737	3	112.5187	9.737	3	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C[3]-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CC[3]CH)(H)2	C(CC[3]CH)(NC[6a]H)(O)	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CC[3]CH)(H)2	C(CC[3]CH)(NC[6a]H)(O)	110.6200	0.000	2	110.6200	0.000	2	110.6200	0.000	2	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(CC[5]CH)(CCC)(H)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(CC[5]CH)(CCC)(H)	112.0450	0.000	1	112.0450	0.000	1	110.8116	4.213	5	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(CC[5]CH)(CCH)(H)	110.5033	2.232	4	110.5033	4.984	4	110.8116	4.213	5	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	P-4:C-4:C-3:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(PC[6a]2O)(CC[6]HH)(CNO)(H)	C(C[6]C[6]N[6])(CCHP)(H)2	C(CCHP)(NCC)(O)	C(PC[6a]2O)(CC[6]HH)(CNO)(H)	C(C[6]C[6]N[6])(CCHP)(H)2	C(CCHP)(NCC)(O)	109.0120	0.706	2	109.0120	0.498	2	109.2330	0.396	3	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:1:	P-4:C-4:C-3:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(PC[6a]2Pd)(CC[6]HH)(CNO)(H)	C(C[6]C[6]N[6])(CCHP)(H)2	C(CCHP)(NCC)(O)	C(PC[6a]2Pd)(CC[6]HH)(CNO)(H)	C(C[6]C[6]N[6])(CCHP)(H)2	C(CCHP)(NCC)(O)	109.6750	0.000	1	109.6750	0.000	1	109.2330	0.396	3	111.0342	3.457	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:2:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-2:	C(CC[6a]HH)(NNiCC)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(ONi)	C(CC[6a]HH)(NNiCC)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CCHN)(NCH)(ONi)	115.5330	0.000	1	115.5330	0.000	1	115.5330	0.000	1	115.5330	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CC[5]HH)(CCHH)(CCC)(H)	C(C[5]C[5]2)(CCCH)(H)2	C(CCCH)(CHH)(COO)	C(CC[5]HH)(CCHH)(CCC)(H)	C(C[5]C[5]2)(CCCH)(H)2	C(CCCH)(CHH)(COO)	111.2075	0.162	2	111.2075	0.026	2	111.2075	0.026	2	111.2075	0.026	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCCH)(CCHH)(CCO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(CH3)(O)	C(CCCH)(CCHH)(CCO)(H)	C(CC[6a]O)(CCCH)(H)2	C(CCCH)(CH3)(O)	114.0560	0.000	1	114.0560	0.000	1	114.0560	0.000	1	110.8737	13.544	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[5,6]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5,6]HH)(CCCH)(CCO)(H)	C(C[5,6]C[5,5,6]C[5,6])(CCCH)(H)2	C(CCCH)(CCHH)(O)	C(CC[5,6]HH)(CCCH)(CCO)(H)	C(C[5,6]C[5,5,6]C[5,6])(CCCH)(H)2	C(CCCH)(CCHH)(O)	105.8040	0.000	1	105.8040	0.000	1	105.8040	0.000	1	110.8737	13.544	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(CCHH)(O)	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)(CCHH)(O)	108.0810	0.000	1	108.0810	0.000	1	110.3170	4.453	7	110.8737	13.544	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)2(O)	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)2(O)	109.2640	0.728	2	109.2640	0.530	2	110.3170	4.453	7	110.8737	13.544	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)2(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)2(O)	C(CC[6a]HH)2(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CCCH)2(O)	111.4025	2.180	4	111.4025	4.753	4	110.3170	4.453	7	110.8737	13.544	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CN[5]HH)(CCHH)(CCH)(H)	C(N[5]C[5]2)(CCCH)(H)2	C(CCCH)(CCHH)(H)	C(CN[5]HH)(CCHH)(CCH)(H)	C(N[5]C[5]2)(CCCH)(H)2	C(CCCH)(CCHH)(H)	123.8230	0.000	1	123.8230	0.000	1	123.8230	0.000	1	110.8737	13.544	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	C(N[5]C[5]2)(CCCH)(H)2	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	C(N[5]C[5]2)(CCCH)(H)2	C(CCCH)(CH3)(O)	110.8621	1.160	7	110.8621	1.345	7	110.3674	1.977	9	110.8737	13.544	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	C(N[5]C[5]2)(CCCH)(H)2	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	C(N[5]C[5]2)(CCCH)(H)2	C(CCCH)(CH3)(O)	108.6360	0.194	2	108.6360	0.038	2	110.3674	1.977	9	110.8737	13.544	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:4:1:	C[6]-4:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(C[6]C[6,6a]N[6]H)(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(CC[6]CH)(CF3)(O)	C(C[6]C[6,6a]N[6]H)(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(CC[6]CH)(CF3)(O)	108.2650	0.000	1	108.2650	0.000	1	108.2650	0.000	1	110.8737	13.544	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5a]HH)(CCHH)(CCC)(H)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCHH)(CCC)(H)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CCCH)(CH3)(CHH)	110.0658	1.897	5	110.0658	3.598	5	110.0658	3.598	5	110.0408	2.882	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCHH)(CCC)(H)	C(C[6]C[5,6]C[6])(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[6]HH)(CCHH)(CCC)(H)	C(C[6]C[5,6]C[6])(CCCH)(H)2	C(CCCH)(CH3)(CHH)	109.9160	0.000	1	109.9160	0.000	1	109.9160	0.000	1	110.0408	2.882	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	2:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	N-2:C-4:O-1:	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(NC[6a])(CCCH)(O)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(NC[6a])(CCCH)(O)	107.0570	0.000	1	107.0570	0.000	1	107.0570	0.000	1	107.0570	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	2:4:4:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	N-2:C-4:C-4:	C(CC[6a]HO)(CH3)(CCN)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(NN[5])(CCCH)(CCHH)	C(CC[6a]HO)(CH3)(CCN)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(NN[5])(CCCH)(CCHH)	113.0150	0.000	1	113.0150	0.000	1	113.0150	0.000	1	113.0150	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-3:C-4:N-2:H-1:	C-3:C-4:H-1:	C(CCHN)(CHHN)(CCH)(H)	C(CC[6a]O)(CCCH)(NN)(H)	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CHHN)(CCH)(H)	C(CC[6a]O)(CCCH)(NN)(H)	C(CC[6a]H)(CCCH)(H)	113.8480	0.000	1	113.8480	0.000	1	113.8480	0.000	1	110.3247	8.920	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CC[6a]HO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CN[5]H)(CCCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CN[5]H)(CCCH)(H)	110.2380	0.000	1	110.2380	0.000	1	110.2380	0.000	1	110.3247	8.920	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	N-3:C-4:O-1:	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(NC[6a]H)(CCCH)(O)	110.6600	0.000	1	110.6600	0.000	1	110.6600	0.000	1	110.3247	8.920	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	3:4:1:	C-4:C-4:C-3:H-1:	N-3:C-4:C-2:H-1:	C-3:C-4:H-1:	C(CCHN)(CH3)(CCH)(H)	C(NC[6a]C)(CCCH)(CN)(H)	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CH3)(CCH)(H)	C(NC[6a]C)(CCCH)(CN)(H)	C(CC[6a]H)(CCCH)(H)	106.5530	0.000	1	106.5530	0.000	1	106.5530	0.000	1	110.3247	8.920	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:1:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-1:O-1:	C(CC[6a]HO)(NH3)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(O)2	C(CC[6a]HO)(NH3)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(O)2	107.4940	0.000	1	107.4940	0.000	1	107.4940	0.000	1	107.4940	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NC)(H)	C(CCCH)(OC)(O)	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NC)(H)	C(CCCH)(OC)(O)	111.7470	0.000	1	111.7470	0.000	1	111.7470	0.000	1	109.4222	5.009	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	109.8630	0.000	1	109.8630	0.000	1	108.8916	1.998	8	109.4222	5.009	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(OC)(O)	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(OC)(O)	109.8190	0.000	1	109.8190	0.000	1	108.8916	1.998	8	109.4222	5.009	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CCHN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCHN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	108.5595	3.268	2	108.5595	10.677	2	108.8916	1.998	8	109.4222	5.009	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	108.0400	0.000	1	108.0400	0.000	1	108.8916	1.998	8	109.4222	5.009	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CHHP)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CHHP)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	108.8630	0.000	1	108.8630	0.000	1	108.8916	1.998	8	109.4222	5.009	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(OC)(O)	108.7145	0.704	2	108.7145	0.495	2	108.8916	1.998	8	109.4222	5.009	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:S-2:O-1:	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(SC)(O)	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(SC)(O)	108.2010	0.000	1	108.2010	0.000	1	108.2010	0.000	1	109.4222	5.009	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(NH3)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(OH)(O)	C(CC[6a]HO)(NH3)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(OH)(O)	114.6690	0.000	1	114.6690	0.000	1	114.6690	0.000	1	109.4222	5.009	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CC[6]CH)(OC)(H)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CC[6]CH)(OC)(H)	C(CC[6]CH)(OC)(O)	107.3160	0.000	1	107.3160	0.000	1	107.3160	0.000	1	109.4222	5.009	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:2:2:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:N-2:O-2:	C(CC[6a]HO)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(NS)(OC)	C(CC[6a]HO)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(NS)(OC)	109.9330	0.000	1	109.9330	0.000	1	109.9820	0.005	2	109.9820	0.005	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:2:2:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:N-2:O-2:	C(CC[6a]HO)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CCCH)(NS)(OC)	C(CC[6a]HO)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CCCH)(NS)(OC)	110.0310	0.000	1	110.0310	0.000	1	109.9820	0.005	2	109.9820	0.005	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:F-1:	C(CC[6a]HO)(CCHH)(CCF)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CCH)(F)	C(CC[6a]HO)(CCHH)(CCF)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CCH)(F)	110.4530	0.000	1	110.4530	0.000	1	110.4530	0.000	1	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	111.8350	0.000	1	111.8350	0.000	1	110.8565	2.374	13	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	110.4450	0.000	1	110.4450	0.000	1	110.8565	2.374	13	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(CHH)(H)	111.2030	0.000	1	111.2030	0.000	1	110.8565	2.374	13	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(CHH)(H)	110.1610	0.000	1	110.1610	0.000	1	110.8565	2.374	13	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	110.8260	0.419	2	110.8260	0.175	2	110.8565	2.374	13	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(CCC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(CCC)(H)	111.0780	0.000	1	111.0780	0.000	1	110.8565	2.374	13	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(CCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(CCH)(H)	114.0590	0.000	1	114.0590	0.000	1	110.8565	2.374	13	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CCC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CCC)(H)	110.6400	1.467	3	110.6400	2.151	3	110.8565	2.374	13	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CCH)(H)	111.3320	0.000	1	111.3320	0.000	1	110.8565	2.374	13	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CSiC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CSiC)(H)	107.4490	0.000	1	107.4490	0.000	1	110.8565	2.374	13	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:	C(CC[6a]HO)(CH3)(CHN)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(NCO)(H)	C(CC[6a]HO)(CH3)(CHN)(H)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(NCO)(H)	108.1470	0.000	2	108.1470	0.000	2	108.1470	0.000	2	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CC[6a]HO)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(NCH)(O)	C(CC[6a]HO)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(NCH)(O)	110.2530	0.000	1	110.2530	0.000	1	110.2530	0.000	1	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CC[6a]HO)(NH3)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(NCH)(O)	C(CC[6a]HO)(NH3)(CNO)(H)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CCHN)(NCH)(O)	109.8370	0.000	1	109.8370	0.000	1	109.8370	0.000	1	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C-4:S-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(SC3)(CCH)(H)	C(C[6a]C[6a]2)(CCHS)(OH)(H)	C(CCHS)(CHH)(H)	C(CC[6a]HO)(SC3)(CCH)(H)	C(C[6a]C[6a]2)(CCHS)(OH)(H)	C(CCHS)(CHH)(H)	112.7545	0.302	2	112.7545	0.091	2	112.7545	0.091	2	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(OH)(H)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(OH)(H)	C(CC[5]CH)(CHH)(H)	110.7070	0.000	1	110.7070	0.000	1	110.7070	0.000	1	110.6756	2.569	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)2(O)	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)2(O)	111.7005	0.238	2	111.7005	0.057	2	109.6974	1.936	17	109.7215	1.828	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CCHH)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CCHH)(O)	110.0205	0.185	4	110.0205	0.034	4	109.6974	1.936	17	109.7215	1.828	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CH3)(O)	109.1160	1.048	2	109.1160	1.098	2	109.6974	1.936	17	109.7215	1.828	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CCCH)(CCHO)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CCCH)(CCHO)(O)	107.4850	0.000	1	107.4850	0.000	1	109.6974	1.936	17	109.7215	1.828	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CClHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CClHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CH3)(O)	109.4370	0.000	1	109.4370	0.000	1	109.6974	1.936	17	109.7215	1.828	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CF3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CF3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CC3)(O)	107.8790	0.000	1	107.8790	0.000	1	109.6974	1.936	17	109.7215	1.828	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CC3)(O)	109.4965	1.323	4	109.4965	1.751	4	109.6974	1.936	17	109.7215	1.828	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CCCH)(CH3)(O)	110.1765	2.541	2	110.1765	6.455	2	109.6974	1.936	17	109.7215	1.828	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HS)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(SC)(H)	C(CCCH)(CH3)(O)	C(CC[6a]HS)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(SC)(H)	C(CCCH)(CH3)(O)	109.9270	1.356	2	109.9270	1.839	2	109.9270	1.839	2	109.7215	1.828	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C[5a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CC[5a]HO)(CCHH)(CCC)(H)	C(C[5a]C[5a]O[5a])(CCCH)(OC)(H)	C(CCCH)(CH3)(CHH)	C(CC[5a]HO)(CCHH)(CCC)(H)	C(C[5a]C[5a]O[5a])(CCCH)(OC)(H)	C(CCCH)(CH3)(CHH)	113.1960	0.000	1	113.1960	0.000	1	111.1416	2.043	5	109.9313	5.635	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C[5a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CC[5a]HO)(CCHH)(CCC)(H)	C(C[5a]C[5a]O[5a])(CCCH)(OH)(H)	C(CCCH)(CH3)(CHH)	C(CC[5a]HO)(CCHH)(CCC)(H)	C(C[5a]C[5a]O[5a])(CCCH)(OH)(H)	C(CCCH)(CH3)(CHH)	110.6280	0.982	4	110.6280	0.965	4	111.1416	2.043	5	109.9313	5.635	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CC[6a]HO)(CH3)(CCC)(H)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CCCH)(CH3)(CCH)	C(CC[6a]HO)(CH3)(CCC)(H)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CCCH)(CH3)(CCH)	106.9055	0.087	2	106.9055	0.008	2	106.9055	0.008	2	109.9313	5.635	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	N-3:C-4:O-1:	C(CC[6a]CH)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]CH)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(NC[6a]H)(CCCH)(O)	108.2300	0.000	1	108.2300	0.000	1	108.2300	0.000	1	109.4950	1.226	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(C[6a]C[6a]2)(CCCH)(O)	110.2890	0.000	1	110.2890	0.000	1	110.2890	0.000	1	109.4950	1.226	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:C-4:O-1:	C(CC[6a]HN)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(NCP)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HN)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(NCP)(H)	C(NC[6a]H)(CCCH)(O)	109.9660	0.000	1	109.9660	0.000	1	109.9660	0.000	1	109.4950	1.226	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:1:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:O-1:	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	C(C[6a]C[6a]2)(CCCH)(CCN)(H)	C(CCCH)(H)(O)	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	C(C[6a]C[6a]2)(CCCH)(CCN)(H)	C(CCCH)(H)(O)	113.4460	0.000	1	113.4460	0.000	1	113.4460	0.000	1	111.2345	9.781	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:1:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:O-1:	C(CC[6a]HN)(CCCH)(CHO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CCCH)(H)(O)	C(CC[6a]HN)(CCCH)(CHO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CCCH)(H)(O)	109.0230	0.000	1	109.0230	0.000	1	109.0230	0.000	1	111.2345	9.781	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:F-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	C(C[6a]C[6a]2)(CCCF)(NHS)(H)	C(CCCF)(OC)(O)	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	C(C[6a]C[6a]2)(CCCF)(NHS)(H)	C(CCCF)(OC)(O)	108.7600	0.000	1	108.7600	0.000	1	108.7600	0.000	1	110.1715	2.957	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[5a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[5a]CH)(CCHH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCHH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	C(CCCH)(OC)(O)	109.7810	0.000	1	109.7810	0.000	1	109.7810	0.000	1	110.1715	2.957	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	110.5780	0.000	1	110.5780	0.000	1	111.0170	8.475	5	110.1715	2.957	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	108.2860	1.174	2	108.2860	1.378	2	111.0170	8.475	5	110.1715	2.957	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCCH)(OH)(O)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCCH)(OH)(O)	113.9675	0.039	2	113.9675	0.002	2	111.0170	8.475	5	110.1715	2.957	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(CCCH)(OC)(O)	110.7210	0.000	1	110.7210	0.000	1	109.6377	0.821	9	110.1715	2.957	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(CCCH)(OH)(O)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(CCCH)(OH)(O)	109.3045	0.511	2	109.3045	0.261	2	109.6377	0.821	9	110.1715	2.957	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(CCCH)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(CCCH)(OC)(O)	110.2455	1.459	2	110.2455	2.128	2	109.6377	0.821	9	110.1715	2.957	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CCCH)(OC)(O)	109.0357	0.682	3	109.0357	0.465	3	109.6377	0.821	9	110.1715	2.957	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CCCH)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CCCH)(OC)(O)	109.8110	0.000	1	109.8110	0.000	1	109.6377	0.821	9	110.1715	2.957	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CN[5]CH)(COO)(H)	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CN[5]CH)(COO)(H)	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CCCH)(OC)(O)	109.5850	0.643	2	109.5850	0.414	2	109.5850	0.414	2	110.1715	2.957	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	S-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHH)(CCHS)(COO)(H)	C(SC[6a]O)(CCCH)(CCO)(H)	C(CCCH)(OC)(O)	C(CCHH)(CCHS)(COO)(H)	C(SC[6a]O)(CCCH)(CCO)(H)	C(CCCH)(OC)(O)	111.8670	0.000	1	111.8670	0.000	1	111.8670	0.000	1	110.1715	2.957	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:2:1:	C-4:S-4:C-3:F-1:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	C(CCFS)(OC)(O)	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	C(CCFS)(OC)(O)	112.0270	0.000	1	112.0270	0.000	1	112.0270	0.000	1	110.1715	2.957	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CH3)(CCH)(H)	C(CN[5]S)(CCCH)(NCH)(H)	C(CCCH)(CHH)(H)	C(CCHN)(CH3)(CCH)(H)	C(CN[5]S)(CCCH)(NCH)(H)	C(CCCH)(CHH)(H)	111.6540	0.000	1	111.6540	0.000	1	111.6540	0.000	1	110.1063	6.468	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C(CCCH)(CHH)(H)	C(CC[6a]CH)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C(CCCH)(CHH)(H)	112.4800	0.000	1	112.4800	0.000	1	112.4800	0.000	1	110.1063	6.468	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CCCH)(CCH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CCCH)(CCH)(H)	111.9188	2.581	4	111.9188	6.660	4	111.9188	6.660	4	110.1063	6.468	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CCHO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(NHH)(H)	C(CCCH)(NCH)(O)	C(CC[6a]HN)(CCHO)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(NHH)(H)	C(CCCH)(NCH)(O)	107.1245	0.053	2	107.1245	0.003	2	107.6453	1.389	4	110.1063	6.468	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CCCH)(NCH)(O)	C(CC[6a]HN)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CCCH)(NCH)(O)	108.1660	1.755	2	108.1660	3.080	2	107.6453	1.389	4	110.1063	6.468	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CN[5]CH)(CCHH)(CCH)(H)	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CCCH)(CHH)(H)	C(CN[5]CH)(CCHH)(CCH)(H)	C(N[5]C[5]2)(CCCH)(COO)(H)	C(CCCH)(CHH)(H)	109.4430	0.849	2	109.4430	0.720	2	109.4430	0.720	2	110.1063	6.468	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCCH)(CH3)(O)	112.3470	0.000	1	112.3470	0.000	1	112.3470	0.000	1	110.8771	3.112	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CCCH)(CH3)(O)	108.2000	0.000	1	108.2000	0.000	1	110.9343	3.158	8	110.8771	3.112	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CCCH)(CH3)(O)	111.3249	1.503	7	111.3249	2.260	7	110.9343	3.158	8	110.8771	3.112	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:3:1:	4:4:1:	C-4:C-4:C-3:H-1:	N-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CCHN)(CH3)(CCO)(H)	C(NC[6a]H)(CCCH)(COO)(H)	C(CCCH)(CH3)(O)	C(CCHN)(CH3)(CCO)(H)	C(NC[6a]H)(CCCH)(COO)(H)	C(CCCH)(CH3)(O)	108.9500	0.000	1	108.9500	0.000	1	108.9500	0.000	1	110.8771	3.112	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	2:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	S-2:C-4:O-1:	C(CC[6a]CH)(CH3)(COS)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(SC[6a])(CCCH)(O)	C(CC[6a]CH)(CH3)(COS)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(SC[6a])(CCCH)(O)	108.4950	0.288	2	108.4950	0.083	2	108.4950	0.083	2	108.4950	0.083	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-3:C-4:H-1:	C(CC[6a]CH)(CCHO)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]CH)(CCHO)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]H)(CCCH)(H)	111.1340	0.000	1	111.1340	0.000	1	111.1340	0.000	1	110.2613	1.697	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	109.8717	1.642	3	109.8717	2.698	3	110.1158	1.858	6	110.2613	1.697	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	110.3600	1.330	3	110.3600	1.770	3	110.1158	1.858	6	110.2613	1.697	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:1:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:O-1:	C(CC[6a]CH)(CCHH)(CHO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(H)(O)	C(CC[6a]CH)(CCHH)(CHO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(H)(O)	110.7850	0.000	1	110.7850	0.000	1	112.4860	2.671	3	112.4860	2.671	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:1:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:O-1:	C(CC[6a]CH)(CH3)(CHO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(H)(O)	C(CC[6a]CH)(CH3)(CHO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(H)(O)	113.3365	1.001	2	113.3365	1.001	2	112.4860	2.671	3	112.4860	2.671	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	108.4980	0.000	1	108.4980	0.000	1	110.2068	2.092	5	110.2377	1.914	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(OH)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(OH)(O)	109.2400	0.000	1	109.2400	0.000	1	110.2068	2.092	5	110.2377	1.914	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(OC)(O)	112.2800	0.000	1	112.2800	0.000	1	110.2068	2.092	5	110.2377	1.914	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CCCH)(OC)(O)	110.6340	0.000	1	110.6340	0.000	1	110.2068	2.092	5	110.2377	1.914	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CF3)(H)	C(CCCH)(OH)(O)	C(CC[6a]CH)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CF3)(H)	C(CCCH)(OH)(O)	110.3820	0.000	1	110.3820	0.000	1	110.2068	2.092	5	110.2377	1.914	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:S-2:O-1:	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CCCH)(SC)(O)	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CCCH)(SC)(O)	109.0700	0.000	1	109.0700	0.000	1	109.0700	0.000	1	110.2377	1.914	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:2:1:	C-4:S-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(CCHS)(OC)(O)	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(CCHS)(OC)(O)	111.5600	0.000	1	111.5600	0.000	1	111.5600	0.000	1	110.2377	1.914	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:2:2:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:N-2:O-2:	C(CC[6a]CH)(CCHH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)2(H)	C(CCCH)(NS)(OC)	C(CC[6a]CH)(CCHH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)2(H)	C(CCCH)(NS)(OC)	109.4860	0.000	1	109.4860	0.000	1	109.4860	0.000	1	109.4860	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[4]-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[4]CH)(CCCO)(CCH)(H)	C(C[4]C[4,5]C[4])(CCCH)(CCHH)(H)	C(CCCH)(CCH)(H)	C(CC[4]CH)(CCCO)(CCH)(H)	C(C[4]C[4,5]C[4])(CCCH)(CCHH)(H)	C(CCCH)(CCH)(H)	108.4810	0.000	1	108.4810	0.000	1	108.4810	0.000	1	110.8018	1.535	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[5a]-3:C-4:N-4:H-1:	C-4:C-3:H-1:	C(CC[5a]HN)(CH3)(CCH)(H)	C(C[5a]N[5a]2)(CCCH)(NCHH)(H)	C(CCCH)(CHH)(H)	C(CC[5a]HN)(CH3)(CCH)(H)	C(C[5a]N[5a]2)(CCCH)(NCHH)(H)	C(CCCH)(CHH)(H)	111.1080	0.014	2	111.1080	0.000	2	111.1080	0.000	2	110.8018	1.535	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:O-1:	C(CC[6a]CH)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(CNO)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CCCH)(CNO)(O)	111.9850	0.000	1	111.9850	0.000	1	111.9850	0.000	1	110.8018	1.535	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]CH)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(NCH)(O)	C(CC[6a]CH)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(NCH)(O)	111.0645	0.750	2	111.0645	0.563	2	111.0645	0.563	2	110.8018	1.535	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CCCO)(H)	C(CCCH)(CCHH)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CCCO)(H)	C(CCCH)(CCHH)(O)	113.7480	0.000	1	113.7480	0.000	1	111.9340	6.581	2	111.9340	6.581	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(CCHO)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CCCH)(CCHO)(O)	110.1200	0.000	1	110.1200	0.000	1	111.9340	6.581	2	111.9340	6.581	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:2:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:O-1:	C(CC[6a]CO)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CCCH)(OC)(O)	C(CC[6a]CO)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CCCH)(OC)(O)	111.1855	1.013	2	111.1855	1.027	2	111.1855	1.027	2	111.1855	1.027	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:2:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(OH)	C(CCCH)(CHH)(H)	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(OH)	C(CCCH)(CHH)(H)	111.5680	0.000	1	111.5680	0.000	1	112.9425	3.779	2	111.4803	2.324	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:2:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C(CCCH)(CHN)(H)	C(CC[6a]CO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C(CCCH)(CHN)(H)	114.3170	0.000	1	114.3170	0.000	1	112.9425	3.779	2	111.4803	2.324	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:2:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:H-1:	C(CC[6a]CO)(CH3)(CHN)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CCCH)(NCO)(H)	C(CC[6a]CO)(CH3)(CHN)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CCCH)(NCO)(H)	110.2230	0.000	2	110.2230	0.000	2	110.2230	0.000	2	111.4803	2.324	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:2:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:O-1:	C(CC[6a]CO)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(CF3)(OH)	C(CCCH)(NCH)(O)	C(CC[6a]CO)(CH3)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(CF3)(OH)	C(CCCH)(NCH)(O)	111.2755	0.566	2	111.2755	0.321	2	111.2755	0.321	2	111.4803	2.324	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:3:	4:2:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-4:O-2:O-1:	C(CC[6a]CC)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	C(CCCH)(OC)(O)	C(CC[6a]CC)(CCHH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	C(CCCH)(OC)(O)	110.3445	0.784	2	110.3445	0.615	2	110.3445	0.615	2	110.3445	0.615	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:4:	4:2:1:	C-4:C-4:C-3:H-1:	N-3:C-4:C-4:C-4:	C-4:O-2:O-1:	C(CC[6a]HH)(CCCN)(COO)(H)	C(NB[5]2)(CCCH)2(CH3)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCCN)(COO)(H)	C(NB[5]2)(CCCH)2(CH3)	C(CCCH)(OC)(O)	115.5815	1.968	2	115.5815	3.873	2	115.5815	3.873	2	113.2364	6.538	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:4:	4:2:1:	N-4:C-4:C-3:H-1:	S-3:C-4:C-4:C-4:	C-4:O-2:O-1:	C(NCoHH)(CCCS)(COO)(H)	C(SCoPt)(CCHN)(CH3)2	C(CCHN)(OCo)(O)	C(NCoHH)(CCCS)(COO)(H)	C(SCoPt)(CCHN)(CH3)2	C(CCHN)(OCo)(O)	111.6730	1.405	3	111.6730	1.974	3	111.6730	1.974	3	113.2364	6.538	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	3:4:4:4:	4:3:1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-4:	C-4:C-3:H-1:	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(NH3)	C(CCCH)(CHH)(H)	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(CH3)(NH3)	C(CCCH)(CHH)(H)	112.0700	0.000	1	112.0700	0.000	1	112.0700	0.000	1	112.0700	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)2(COO)(Br)	C(CBrCC)(H)3	C(OC[6a])(CBrCC)(O)	C(CH3)2(COO)(Br)	C(CBrCC)(H)3	C(OC[6a])(CBrCC)(O)	112.6515	1.917	4	112.6515	3.673	4	112.6515	3.673	4	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[3,6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[3,6])(CCCH)(O)	108.8940	0.000	1	108.8940	0.000	1	109.8178	2.418	44	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[5])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[5])(CCCH)(O)	109.6300	0.000	1	109.6300	0.000	1	109.8178	2.418	44	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[6,6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[6,6])(CCCH)(O)	111.1670	0.000	1	111.1670	0.000	1	109.8178	2.418	44	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[6])(CCCH)(O)	108.1626	1.360	7	108.1626	1.849	7	109.8178	2.418	44	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CC[3x6]HH)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[6])(CCCH)(O)	C(CC[3x6]HH)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[6])(CCCH)(O)	109.2650	0.000	1	109.2650	0.000	1	109.8178	2.418	44	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CC[5,6,6]HH)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[5])(CCCH)(O)	C(CC[5,6,6]HH)(CH3)(COO)(H)	C(CCCH)(H)3	C(OC[5])(CCCH)(O)	109.6480	0.000	1	109.6480	0.000	1	109.8178	2.418	44	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[3,6])(CCCH)(O)	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[3,6])(CCCH)(O)	110.4850	1.650	2	110.4850	2.724	2	109.8178	2.418	44	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[3])(CCCH)(O)	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[3])(CCCH)(O)	110.7300	1.045	4	110.7300	1.092	4	109.8178	2.418	44	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[5,5,6,6])(CCCH)(O)	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[5,5,6,6])(CCCH)(O)	110.2103	1.105	4	110.2103	1.220	4	109.8178	2.418	44	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[5,6])(CCCH)(O)	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[5,6])(CCCH)(O)	110.2532	1.185	4	110.2532	1.405	4	109.8178	2.418	44	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[5])(CCCH)(O)	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[5])(CCCH)(O)	110.4707	0.297	3	110.4707	0.088	3	109.8178	2.418	44	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[6,6])(CCCH)(O)	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[6,6])(CCCH)(O)	109.5750	1.631	2	109.5750	2.659	2	109.8178	2.418	44	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[6])(CCCH)(O)	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(OC[6])(CCCH)(O)	109.9950	1.969	13	109.9950	3.879	13	109.8178	2.418	44	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	S-2:C-4:O-1:	C(CC[6a]CH)(CH3)(COS)(H)	C(CCCH)(H)3	C(SC[6a])(CCCH)(O)	C(CC[6a]CH)(CH3)(COS)(H)	C(CCCH)(H)3	C(SC[6a])(CCCH)(O)	108.3710	0.069	2	108.3710	0.005	2	109.0493	0.851	4	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	S-2:C-4:O-1:	C(CH3)2(COS)(H)	C(CCCH)(H)3	C(SC[6a])(CCCH)(O)	C(CH3)2(COS)(H)	C(CCCH)(H)3	C(SC[6a])(CCCH)(O)	109.7275	0.841	2	109.7275	0.707	2	109.0493	0.851	4	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	S-2:C-4:S-1:	C(CCHH)(CH3)(CSS)(H)	C(CCCH)(H)3	C(SC[4])(CCCH)(S)	C(CCHH)(CH3)(CSS)(H)	C(CCCH)(H)3	C(SC[4])(CCCH)(S)	111.1300	0.000	1	111.1300	0.000	1	111.1300	0.000	1	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(NPtCH)(CH3)(COO)(H)	C(CCHN)(H)3	C(OC[5])(CCHN)(O)	C(NPtCH)(CH3)(COO)(H)	C(CCHN)(H)3	C(OC[5])(CCHN)(O)	109.4230	1.375	2	109.4230	1.890	2	109.4230	1.890	2	109.9775	2.862	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:N-2:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(ON[6])(CCCH)(NC)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(ON[6])(CCCH)(NC)	109.8980	1.240	2	109.8980	1.538	2	109.8980	1.538	2	109.8980	1.538	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	I-2:C-4:C-3:	C(CH3)2(CCI)(H)	C(CCCH)(H)3	C(IC[6a])(CCCH)(CCO)	C(CH3)2(CCI)(H)	C(CCCH)(H)3	C(IC[6a])(CCCH)(CCO)	111.8830	1.086	2	111.8830	1.180	2	111.8830	1.180	2	112.4870	1.684	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:3:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	O-2:C-4:C-3:	C(PC[6a]2O)(CH3)(CCO)(H)	C(CCHP)(H)3	C(OC[6a])(CCHP)(CHH)	C(PC[6a]2O)(CH3)(CCO)(H)	C(CCHP)(H)3	C(OC[6a])(CCHP)(CHH)	113.6950	0.000	1	113.6950	0.000	1	113.6950	0.000	1	112.4870	1.684	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:4:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:C-4:	C(CCCH)(CH3)(CCN)(H)	C(CCCH)(H)3	C(NN[5])(CCCH)2	C(CCCH)(CH3)(CCN)(H)	C(CCCH)(H)3	C(NN[5])(CCCH)2	107.9230	0.000	1	107.9230	0.000	1	110.6158	2.492	5	110.5446	1.691	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:4:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:C-4:	C(CC[6a]HH)(CH3)(CCN)(H)	C(CCCH)(H)3	C(NN[5])(CCCH)(CCHH)	C(CC[6a]HH)(CH3)(CCN)(H)	C(CCCH)(H)3	C(NN[5])(CCCH)(CCHH)	111.3090	0.000	1	111.3090	0.000	1	110.6158	2.492	5	110.5446	1.691	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:4:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:C-4:	C(CC[6a]HO)(CH3)(CCN)(H)	C(CCCH)(H)3	C(NN[5])(CCCH)(CCHH)	C(CC[6a]HO)(CH3)(CCN)(H)	C(CCCH)(H)3	C(NN[5])(CCCH)(CCHH)	110.5150	0.000	1	110.5150	0.000	1	110.6158	2.492	5	110.5446	1.691	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:4:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:C-4:	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(NN[5])(CCCH)2	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(NN[5])(CCCH)2	111.6660	0.136	2	111.6660	0.018	2	110.6158	2.492	5	110.5446	1.691	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	2:4:4:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-2:C-4:C-4:	C(NC[6a]HH)(CH3)(CCN)(H)	C(CCHN)(H)3	C(NC[6a])(CCHN)(CH3)	C(NC[6a]HH)(CH3)(CCN)(H)	C(CCHN)(H)3	C(NC[6a])(CCHN)(CH3)	110.3665	0.298	2	110.3665	0.089	2	110.3665	0.089	2	110.5446	1.691	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:2:4:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:N-2:C-4:	C(CH3)2(CNN)(H)	C(CCCH)(H)3	C(NC[6a]H)(NC[6a])(CCCH)	C(CH3)2(CNN)(H)	C(CCCH)(H)3	C(NC[6a]H)(NC[6a])(CCCH)	111.8817	1.830	6	111.8817	3.347	6	111.8817	3.347	6	111.8817	3.347	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:3:4:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-3:C-4:	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(NC[6a]Zn)(CC[5]H)(CCCH)	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(NC[6a]Zn)(CC[5]H)(CCCH)	111.5350	1.183	4	111.5350	1.400	4	111.5350	1.400	4	111.5350	1.400	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(Br)	C(CBrCC)(H)3	C(NC[6a]H)(CBrCC)(O)	C(CH3)2(CNO)(Br)	C(CBrCC)(H)3	C(NC[6a]H)(CBrCC)(O)	111.4500	2.731	10	111.4500	7.460	10	111.4500	7.460	10	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:F-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CCCH)(CH3)(CNO)(F)	C(CCCF)(H)3	C(NC[6a]H)(CCCF)(O)	C(CCCH)(CH3)(CNO)(F)	C(CCCF)(H)3	C(NC[6a]H)(CCCF)(O)	108.9000	0.000	1	108.9000	0.000	1	108.9000	0.000	1	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:F-1:F-1:F-1:	C-3:C-4:H-1:	C(CCCH)(CF3)(CCH)(H)	C(CCCH)(F)3	C(CC[6a]N)(CCCH)(H)	C(CCCH)(CF3)(CCH)(H)	C(CCCH)(F)3	C(CC[6a]N)(CCCH)(H)	109.0250	0.000	1	109.0250	0.000	1	109.0250	0.000	1	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	109.7060	0.000	1	109.7060	0.000	1	111.3249	3.565	22	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CCCN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	C(CCCN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	109.9317	0.098	3	109.9317	0.010	3	111.3249	3.565	22	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6]H)(CCCH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6]H)(CCCH)(H)	110.5880	0.000	1	110.5880	0.000	1	111.3249	3.565	22	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	112.3697	1.654	4	112.3697	2.736	4	111.3249	3.565	22	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CCHN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	115.4880	0.000	1	115.4880	0.000	1	111.3249	3.565	22	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	111.2750	0.000	1	111.2750	0.000	1	111.3249	3.565	22	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CC[5]HH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	C(CC[5]HH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	110.4000	0.000	1	110.4000	0.000	1	111.3249	3.565	22	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]CC)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[5]H)(CCCH)(H)	C(CC[6a]CC)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CC[5]H)(CCCH)(H)	109.8860	0.000	1	109.8860	0.000	1	111.3249	3.565	22	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CN[5]H)(CCCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CN[5]H)(CCCH)(H)	111.6490	0.000	1	111.6490	0.000	1	111.3249	3.565	22	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CC[6]O)(CCCH)(H)	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CC[6]O)(CCCH)(H)	110.6255	0.545	2	110.6255	0.297	2	111.3249	3.565	22	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CC[6a]C)(CCCH)(H)	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CC[6a]C)(CCCH)(H)	110.2350	0.332	2	110.2350	0.110	2	111.3249	3.565	22	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(H)	112.2903	2.912	4	112.2903	8.477	4	111.3249	3.565	22	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:H-1:	C(CH3)2(CHN)(H)	C(CCCH)(H)3	C(NC[6]O)(CCCH)(H)	C(CH3)2(CHN)(H)	C(CCCH)(H)3	C(NC[6]O)(CCCH)(H)	110.2030	0.690	2	110.2030	0.476	2	110.2030	0.476	2	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(O)	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(O)	107.4850	0.000	1	107.4850	0.000	1	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[5]H)(CCCH)(O)	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[5]H)(CCCH)(O)	107.6380	0.000	1	107.6380	0.000	1	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(O)	109.8690	0.830	2	109.8690	0.689	2	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]N[5])(CCCH)(O)	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]N[5])(CCCH)(O)	106.4770	0.000	1	106.4770	0.000	1	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CCHN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(O)	C(CCHN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(O)	107.4790	0.000	1	107.4790	0.000	1	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CCHO)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	C(CCHO)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	109.5200	0.000	1	109.5200	0.000	1	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]CH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	C(CC[6a]CH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	109.0300	0.000	1	109.0300	0.000	1	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	107.7580	0.000	1	107.7580	0.000	1	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	107.2740	0.000	1	107.2740	0.000	1	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[5a]H)(CCCH)(O)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[5a]H)(CCCH)(O)	108.9780	0.969	4	108.9780	0.939	4	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[6]H)(CCCH)(O)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[6]H)(CCCH)(O)	109.5365	1.324	2	109.5365	1.754	2	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[6a]Co)(CCCH)(O)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[6a]Co)(CCCH)(O)	109.0605	3.049	12	109.0605	9.299	12	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[6a]Fe)(CCCH)(O)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[6a]Fe)(CCCH)(O)	110.2987	2.098	4	110.2987	4.401	4	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[6a]H)(CCCH)(O)	109.9585	1.441	26	109.9585	2.078	26	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[6a]Ni)(CCCH)(O)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[6a]Ni)(CCCH)(O)	108.9501	2.967	8	108.9501	8.801	8	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NN[6a]C)(CCCH)(O)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NN[6a]C)(CCCH)(O)	109.0575	1.193	4	109.0575	1.423	4	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(O)	C(CHHN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(O)	111.2390	0.000	1	111.2390	0.000	1	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CHHS)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]N[6a])(CCCH)(O)	C(CHHS)(CH3)(CNO)(H)	C(CCCH)(H)3	C(NC[6a]N[6a])(CCCH)(O)	110.5755	0.456	2	110.5755	0.208	2	109.4034	3.990	73	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:S-1:	C(CCCH)(CH3)(CNS)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(S)	C(CCCH)(CH3)(CNS)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(S)	110.2950	0.000	1	110.2950	0.000	1	110.6075	0.195	2	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:S-1:	C(CCHH)(CH3)(CNS)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(S)	C(CCHH)(CH3)(CNS)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(S)	110.9200	0.000	1	110.9200	0.000	1	110.6075	0.195	2	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(NCHH)(CH3)(CCH)(H)	C(CCHN)(H)3	C(CC[6]H)(CCHN)(H)	C(NCHH)(CH3)(CCH)(H)	C(CCHN)(H)3	C(CC[6]H)(CCHN)(H)	114.0190	0.460	4	114.0190	0.211	4	114.0190	0.211	4	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(NCoCC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(NC[6a]Co)(CCHN)(O)	C(NCoCC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(NC[6a]Co)(CCHN)(O)	112.5632	0.606	6	112.5632	0.367	6	112.5632	0.367	6	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:1:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(PC[6a]CO)(CH3)(CCH)(H)	C(CCHP)(H)3	C(CC[6a]H)(CCHP)(H)	C(PC[6a]CO)(CH3)(CCH)(H)	C(CCHP)(H)3	C(CC[6a]H)(CCHP)(H)	109.9360	0.000	1	109.9360	0.000	1	109.9360	0.000	1	110.2544	5.101	122	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:S-2:	C(CH3)2(CCS)(H)	C(CCCH)(H)3	C(CC[6]S)(CCCH)(SCo)	C(CH3)2(CCS)(H)	C(CCCH)(H)3	C(CC[6]S)(CCCH)(SCo)	111.1185	1.756	2	111.1185	3.083	2	111.1185	3.083	2	110.7489	4.827	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NB[5x3,4,9x5,6,6]H)(CCCH)(ON)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NB[5x3,4,9x5,6,6]H)(CCCH)(ON)	110.2680	1.107	2	110.2680	1.226	2	109.4765	1.303	6	110.7489	4.827	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(OPd)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(NC[6a]C)(CCCH)(OPd)	109.0807	1.066	4	109.0807	1.136	4	109.4765	1.303	6	110.7489	4.827	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:2:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(NCoCC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(NC[6a]H)(CCHN)(OCo)	C(NCoCC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(NC[6a]H)(CCHN)(OCo)	114.1965	0.293	2	114.1965	0.086	2	114.1965	0.086	2	110.7489	4.827	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[5]C)(CCCH)(COO)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[5]C)(CCCH)(COO)	111.3235	1.088	2	111.3235	1.184	2	111.9730	4.841	30	111.9375	4.602	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[5]H)(CCCH)(CCH)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[5]H)(CCCH)(CCH)	112.1173	2.281	20	112.1173	5.204	20	111.9730	4.841	30	111.9375	4.602	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[6,6]H)(CCCH)(CCO)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[6,6]H)(CCCH)(CCO)	111.7560	4.043	2	111.7560	16.348	2	111.9730	4.841	30	111.9375	4.602	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[6]H)(CCCH)(CCH)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[6]H)(CCCH)(CCH)	111.5885	0.411	2	111.5885	0.169	2	111.9730	4.841	30	111.9375	4.602	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[6]H)(CCCH)(CCO)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[6]H)(CCCH)(CCO)	112.0420	4.139	2	112.0420	17.135	2	111.9730	4.841	30	111.9375	4.602	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(COO)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[6a]H)(CCCH)(COO)	111.7120	2.209	2	111.7120	4.880	2	111.9730	4.841	30	111.9375	4.602	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(NC[6a]Ni)(CCCH)(CNO)	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(NC[6a]Ni)(CCCH)(CNO)	112.2205	2.003	2	112.2205	4.013	2	112.2205	4.013	2	111.9375	4.602	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:3:	Si-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(SiC3)(CH3)(CCC)(H)	C(CSiCH)(H)3	C(CC[6]H)(CSiCH)(CCH)	C(SiC3)(CH3)(CCC)(H)	C(CSiCH)(H)3	C(CC[6]H)(CSiCH)(CCH)	110.3050	0.000	1	110.3050	0.000	1	110.3050	0.000	1	111.9375	4.602	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:4:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-4:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[5,5,6]H)(CCCH)(CCHH)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[5,5,6]H)(CCCH)(CCHH)	111.3755	0.650	2	111.3755	0.422	2	112.0645	4.691	6	112.0645	4.691	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	3:4:4:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:C-4:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[5,6]H)(CCCH)(CCHH)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CC[5,6]H)(CCCH)(CCHH)	112.4090	2.684	4	112.4090	7.203	4	112.0645	4.691	6	112.0645	4.691	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CAlHH)(CH3)(CHH)(H)	C(CCCH)(H)3	C(CCCH)(H)2	C(CAlHH)(CH3)(CHH)(H)	C(CCCH)(H)3	C(CCCH)(H)2	110.2330	0.000	1	110.2330	0.000	1	110.2330	0.000	1	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:O-1:	C(CCHH)(CH3)(CHO)(H)	C(CCCH)(H)3	C(CCCH)(H)(O)	C(CCHH)(CH3)(CHO)(H)	C(CCCH)(H)3	C(CCCH)(H)(O)	111.1590	0.000	1	111.1590	0.000	1	107.1950	11.811	3	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:O-1:	C(CC[6a]CH)(CH3)(CHO)(H)	C(CCCH)(H)3	C(CCCH)(H)(O)	C(CC[6a]CH)(CH3)(CHO)(H)	C(CCCH)(H)3	C(CCCH)(H)(O)	105.2130	0.229	2	105.2130	0.052	2	107.1950	11.811	3	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(O)2	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(O)2	109.2985	0.203	2	109.2985	0.041	2	110.4677	8.583	8	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CCHN)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(O)2	C(CCHN)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(O)2	109.7880	0.000	1	109.7880	0.000	1	110.4677	8.583	8	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(CCCH)(O)2	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(CCCH)(O)2	111.6937	3.970	4	111.6937	15.757	4	110.4677	8.583	8	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CHHN)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(O)2	C(CHHN)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(O)2	108.5820	0.000	1	108.5820	0.000	1	110.4677	8.583	8	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CH3)(NH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(O)2	C(CH3)(NH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(O)2	111.5151	1.149	59	111.5151	1.321	59	111.5151	1.321	59	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	C[5,6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	C(CC[5,6]CH)(H)3	C(CC[5,6]CH)(H)2	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	C(CC[5,6]CH)(H)3	C(CC[5,6]CH)(H)2	110.9030	0.000	1	110.9030	0.000	1	110.9030	0.000	1	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(C)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(C)(H)	112.5810	0.000	2	112.5810	0.000	2	112.5810	0.000	2	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(C[6]C[6]2H)(CH3)(CHH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(H)2	108.9990	0.000	1	108.9990	0.000	1	108.9990	0.000	1	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:O-1:	C(C[6]S[6]2Si)(CH3)(CHO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(H)(O)	C(C[6]S[6]2Si)(CH3)(CHO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(H)(O)	111.4665	0.664	2	111.4665	0.441	2	111.4665	0.441	2	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(NCuHH)(CH3)(CHH)(H)	C(CCHN)(H)3	C(CCHN)(H)2	C(NCuHH)(CH3)(CHH)(H)	C(CCHN)(H)3	C(CCHN)(H)2	97.3997	0.000	1	97.3997	0.000	1	97.3997	0.000	1	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(NCHH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(O)2	C(NCHH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(O)2	110.4024	1.500	14	110.4024	2.249	14	110.4024	2.249	14	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(PC[6]TiC)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	C(PC[6]TiC)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	111.1580	0.000	1	111.1580	0.000	1	111.6502	0.643	6	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(PC[6a]CoC)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	C(PC[6a]CoC)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	111.2980	0.000	1	111.2980	0.000	1	111.6502	0.643	6	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(PC[6a]PdC)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	C(PC[6a]PdC)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	113.1080	0.000	1	113.1080	0.000	1	111.6502	0.643	6	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(PIrCC)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	C(PIrCC)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	111.2120	0.000	1	111.2120	0.000	1	111.6502	0.643	6	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(PNiCC)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	C(PNiCC)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	111.0540	0.000	1	111.0540	0.000	1	111.6502	0.643	6	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	P-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(PRhCC)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	C(PRhCC)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	112.0710	0.000	1	112.0710	0.000	1	111.6502	0.643	6	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:1:1:	Si-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(SiC3)(CH3)(CHH)(H)	C(CSiCH)(H)3	C(CSiCH)(H)2	C(SiC3)(CH3)(CHH)(H)	C(CSiCH)(H)3	C(CSiCH)(H)2	120.1110	0.000	1	120.1110	0.000	1	120.1110	0.000	1	111.0706	5.506	99	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCCO)(CH3)(COO)(Br)	C(CBrCC)(H)3	C(CBrCC)(OH)(O)	C(CCCO)(CH3)(COO)(Br)	C(CBrCC)(H)3	C(CBrCC)(OH)(O)	110.2595	1.686	2	110.2595	2.844	2	111.8892	3.364	9	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)(COO)(Br)	C(CBrCC)(H)3	C(CBrCC)(OC)(O)	C(CCHO)(CH3)(COO)(Br)	C(CBrCC)(H)3	C(CBrCC)(OC)(O)	111.2300	0.000	1	111.2300	0.000	1	111.8892	3.364	9	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(Br)	C(CBrCC)(H)3	C(CBrCC)(OC)(O)	C(CH3)2(COO)(Br)	C(CBrCC)(H)3	C(CBrCC)(OC)(O)	112.5423	1.775	6	112.5423	3.152	6	111.8892	3.364	9	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CCHH)(CF3)(COO)(H)	C(CCCH)(F)3	C(CCCH)(OH)(O)	C(CCHH)(CF3)(COO)(H)	C(CCCH)(F)3	C(CCCH)(OH)(O)	110.3630	0.000	1	110.3630	0.000	1	110.3630	0.000	1	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-2:H-1:	C(CC[6]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CC)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CC)(H)	109.4250	0.000	1	109.4250	0.000	1	109.4250	0.000	1	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-2:H-1:	C(CH3)2(CHN)(H)	C(CCCH)(H)3	C(CCCH)(NN)(H)	C(CH3)2(CHN)(H)	C(CCCH)(H)3	C(CCCH)(NN)(H)	110.3660	1.522	4	110.3660	2.315	4	110.3660	2.315	4	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-2:O-1:	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NC)(O)	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NC)(O)	108.8100	0.000	1	108.8100	0.000	1	108.8100	0.000	1	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CCCH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	106.7835	1.610	2	106.7835	2.592	2	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	109.9747	2.186	18	109.9747	4.777	18	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OH)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OH)(O)	109.2069	1.885	10	109.2069	3.553	10	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHN)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CCHN)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	109.3340	0.634	3	109.3340	0.402	3	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	108.5168	1.680	10	108.5168	2.821	10	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OH)(O)	C(CCHO)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OH)(O)	110.7890	0.000	1	110.7890	0.000	1	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]CH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CC[6]CH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	110.5240	0.000	1	110.5240	0.000	1	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OH)(O)	C(CC[6a]CH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OH)(O)	107.4900	0.000	1	107.4900	0.000	1	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CO)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CC[6a]CO)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	108.9145	0.493	2	108.9145	0.243	2	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CC[6a]HH)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	112.4140	0.000	1	112.4140	0.000	1	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	109.7590	0.000	1	109.7590	0.000	1	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CC[6a]HO)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	110.8500	0.000	1	110.8500	0.000	1	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(CCCH)(OC)(O)	111.1196	2.302	50	111.1196	5.299	50	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(CCCH)(ORh)(O)	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(CCCH)(ORh)(O)	110.2175	0.624	2	110.2175	0.390	2	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(CCCH)(ORu)(O)	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(CCCH)(ORu)(O)	112.4668	2.349	4	112.4668	5.517	4	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CHHP)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OZn)(O)	C(CHHP)(CH3)(COO)(H)	C(CCCH)(H)3	C(CCCH)(OZn)(O)	108.8550	0.000	1	108.8550	0.000	1	110.3069	5.267	108	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:Br-1:H-1:H-1:	C-4:O-2:O-1:	C(CBrHH)(NH3)(COO)(H)	C(CCHN)(Br)(H)2	C(CCHN)(OC)(O)	C(CBrHH)(NH3)(COO)(H)	C(CCHN)(Br)(H)2	C(CCHN)(OC)(O)	113.0780	0.000	1	113.0780	0.000	1	113.0780	0.000	1	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(NH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	C(CH3)(NH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	110.7955	1.102	2	110.7955	1.215	2	112.5553	3.112	24	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(NH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OCo)(O)	C(CH3)(NH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OCo)(O)	111.6150	0.000	1	111.6150	0.000	1	112.5553	3.112	24	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(NH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	C(CH3)(NH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OH)(O)	112.8492	1.841	19	112.8492	3.388	19	112.5553	3.112	24	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)(NH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OZn)(O)	C(CH3)(NH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OZn)(O)	111.9935	0.185	2	111.9935	0.034	2	112.5553	3.112	24	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:H-1:H-1:S-1:	C-4:O-2:O-1:	C(CHHS)(NH3)(COO)(H)	C(CCHN)(H)2(S)	C(CCHN)(OH)(O)	C(CHHS)(NH3)(COO)(H)	C(CCHN)(H)2(S)	C(CCHN)(OH)(O)	112.9850	0.000	1	112.9850	0.000	1	112.9850	0.000	1	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[5,5,6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	C(CC[5,5,6]CH)(H)3	C(CC[5,5,6]CH)(OH)(O)	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	C(CC[5,5,6]CH)(H)3	C(CC[5,5,6]CH)(OH)(O)	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[5,6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	C(CC[5,6]CH)(H)3	C(CC[5,6]CH)(OH)(O)	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	C(CC[5,6]CH)(H)3	C(CC[5,6]CH)(OH)(O)	107.8660	1.513	2	107.8660	2.290	2	107.8660	2.290	2	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	C(CC[5]CH)(F)3	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	C(CC[5]CH)(F)3	C(CC[5]CH)(OC)(O)	111.6100	0.000	1	111.6100	0.000	1	111.6100	0.000	1	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(OH)(O)	110.3164	1.620	7	110.3164	2.623	7	110.6246	2.952	17	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(OC)(O)	115.5640	0.000	1	115.5640	0.000	1	110.6246	2.952	17	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CH3)(COO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CH3)(COO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(OC)(O)	109.8030	0.642	2	109.8030	0.412	2	110.6246	2.952	17	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(OC)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(OC)(O)	111.0703	0.130	4	111.0703	0.017	4	110.6246	2.952	17	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(OH)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(OH)(O)	109.6740	0.000	1	109.6740	0.000	1	110.6246	2.952	17	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[6a]N[5]2)(CH3)(COO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(OC)(O)	C(C[5]C[6a]N[5]2)(CH3)(COO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(OC)(O)	109.6390	0.987	2	109.6390	0.974	2	110.6246	2.952	17	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[6,6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)(COO)(H)	C(CC[6,6]CH)(H)3	C(CC[6,6]CH)(OC)(O)	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)(COO)(H)	C(CC[6,6]CH)(H)3	C(CC[6,6]CH)(OC)(O)	107.2060	0.000	1	107.2060	0.000	1	107.2060	0.000	1	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6,6]C[6]H)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6]C[6]H)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OC)(O)	110.0770	0.000	1	110.0770	0.000	1	109.1800	2.261	16	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6,6]O[6]H)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6]O[6]H)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OC)(O)	110.6070	0.000	1	110.6070	0.000	1	109.1800	2.261	16	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OC)(O)	107.1860	0.000	1	107.1860	0.000	1	109.1800	2.261	16	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OH)(O)	C(C[6]C[6]2H)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OH)(O)	108.9281	1.560	9	108.9281	2.435	9	109.1800	2.261	16	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]O[6]C)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OC[6])(O)	C(C[6]C[6]O[6]C)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OC[6])(O)	111.2020	0.000	1	111.2020	0.000	1	109.1800	2.261	16	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OC[6a])(O)	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OC[6a])(O)	107.7670	0.000	1	107.7670	0.000	1	109.1800	2.261	16	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OH)(O)	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(OH)(O)	109.8440	0.281	2	109.8440	0.079	2	109.1800	2.261	16	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NCaHH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OCa)(O)	C(NCaHH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OCa)(O)	109.1000	0.000	1	109.1000	0.000	1	112.3373	12.023	21	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NCoCC)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OCo)(O)	C(NCoCC)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OCo)(O)	113.2670	0.000	1	113.2670	0.000	1	112.3373	12.023	21	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NCoCH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OCo)(O)	C(NCoCH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OCo)(O)	115.9365	2.507	4	115.9365	6.283	4	112.3373	12.023	21	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NCoHH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OCo)(O)	C(NCoHH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OCo)(O)	116.2525	3.676	2	116.2525	13.515	2	112.3373	12.023	21	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NHHW)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	C(NHHW)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OC)(O)	110.5120	0.000	1	110.5120	0.000	1	112.3373	12.023	21	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NMnCC)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OMn)(O)	C(NMnCC)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OMn)(O)	113.4550	0.000	1	113.4550	0.000	1	112.3373	12.023	21	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NMoCO)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OMo)(O)	C(NMoCO)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OMo)(O)	111.7425	2.631	2	111.7425	6.923	2	112.3373	12.023	21	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NNiCH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(ONi)(O)	C(NNiCH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(ONi)(O)	110.2000	3.279	6	110.2000	10.750	6	112.3373	12.023	21	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NPtHH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OPt)(O)	C(NPtHH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OPt)(O)	113.3910	0.000	1	113.3910	0.000	1	112.3373	12.023	21	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NZnCH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OZn)(O)	C(NZnCH)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OZn)(O)	109.2110	0.492	2	109.2110	0.242	2	112.3373	12.023	21	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	S-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(SCOO)(CH3)(COO)(H)	C(CCHS)(H)3	C(CCHS)(OC)(O)	C(SCOO)(CH3)(COO)(H)	C(CCHS)(H)3	C(CCHS)(OC)(O)	110.4630	0.000	1	110.4630	0.000	1	110.4630	0.000	1	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	Si-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(SiC[6a]3)(CH3)(COO)(H)	C(CSiCH)(H)3	C(CSiCH)(OC)(O)	C(SiC[6a]3)(CH3)(COO)(H)	C(CSiCH)(H)3	C(CSiCH)(OC)(O)	112.4625	2.969	2	112.4625	8.816	2	112.0577	4.900	3	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:1:	Si-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(SiC[6a]CH)(CH3)(COO)(H)	C(CSiCH)(H)3	C(CSiCH)(OC)(O)	C(SiC[6a]CH)(CH3)(COO)(H)	C(CSiCH)(H)3	C(CSiCH)(OC)(O)	111.2480	0.000	1	111.2480	0.000	1	112.0577	4.900	3	110.7682	5.964	213	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-2:O-2:	C(CC[6a]HO)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NS)(OC)	C(CC[6a]HO)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NS)(OC)	110.4570	1.380	2	110.4570	1.905	2	110.4570	1.905	2	113.2081	7.297	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(CCCH)(OMg)2	C(CH3)2(COO)(H)	C(CCCH)(H)3	C(CCCH)(OMg)2	114.9455	2.292	4	114.9455	5.254	4	114.9455	5.254	4	113.2081	7.297	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:2:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:S-2:S-2:	C(CH3)2(CSS)(H)	C(CCCH)(H)3	C(CCCH)(SCo)2	C(CH3)2(CSS)(H)	C(CCCH)(H)3	C(CCCH)(SCo)2	112.4845	2.271	2	112.4845	5.155	2	112.4845	5.155	2	113.2081	7.297	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	B-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:H-1:	C(BC[6a]2C)(CH3)(CHN)(H)	C(CBCH)(H)3	C(CBCH)(NCC)(H)	C(BC[6a]2C)(CH3)(CHN)(H)	C(CBCH)(H)3	C(CBCH)(NCC)(H)	112.1410	0.000	1	112.1410	0.000	1	112.1410	0.000	1	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CBrCH)(CH3)(CNO)(Br)	C(CBrCC)(H)3	C(CBrCC)(NCH)(O)	C(CBrCH)(CH3)(CNO)(Br)	C(CBrCC)(H)3	C(CBrCC)(NCH)(O)	110.7390	0.000	1	110.7390	0.000	1	111.4470	8.092	7	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(Br)	C(CBrCC)(H)3	C(CBrCC)(NCC)(O)	C(CH3)2(CNO)(Br)	C(CBrCC)(H)3	C(CBrCC)(NCC)(O)	112.0040	3.828	2	112.0040	14.656	2	111.4470	8.092	7	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(Br)	C(CBrCC)(H)3	C(CBrCC)(NCH)(O)	C(CH3)2(CNO)(Br)	C(CBrCC)(H)3	C(CBrCC)(NCH)(O)	111.3455	3.303	4	111.3455	10.910	4	111.4470	8.092	7	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:F-1:F-1:F-1:	C-4:C-3:H-1:	C(CCHH)(CF3)(CCH)(H)	C(CCCH)(F)3	C(CCCH)(CCH)(H)	C(CCHH)(CF3)(CCH)(H)	C(CCCH)(F)3	C(CCCH)(CCH)(H)	107.9910	0.000	1	107.9910	0.000	1	109.6685	5.628	2	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:F-1:F-1:F-1:	C-4:C-3:H-1:	C(CC[5]HO)(CF3)(CCH)(H)	C(CCCH)(F)3	C(CCCH)(CHH)(H)	C(CC[5]HO)(CF3)(CCH)(H)	C(CCCH)(F)3	C(CCCH)(CHH)(H)	111.3460	0.000	1	111.3460	0.000	1	109.6685	5.628	2	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:F-1:F-1:F-1:	C-4:N-3:O-1:	C(CHHN)(CF3)(CNO)(H)	C(CCCH)(F)3	C(CCCH)(NCH)(O)	C(CHHN)(CF3)(CNO)(H)	C(CCCH)(F)3	C(CCCH)(NCH)(O)	110.4840	1.192	3	110.4840	1.422	3	110.4840	1.422	3	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	109.3247	1.734	30	109.3247	3.006	30	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	109.5570	0.000	1	109.5570	0.000	1	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	110.9730	0.498	2	110.9730	0.248	2	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	111.4710	2.468	2	111.4710	6.090	2	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	110.4062	1.155	13	110.4062	1.334	13	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	111.5376	1.642	7	111.5376	2.696	7	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	110.6270	0.732	3	110.6270	0.536	3	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	C(CCHN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	113.6010	0.000	1	113.6010	0.000	1	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	109.8394	0.959	9	109.8394	0.919	9	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	110.2321	2.304	22	110.2321	5.307	22	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	111.3284	1.482	10	111.3284	2.195	10	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	C(CC[5]CH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	113.5885	0.163	2	113.5885	0.027	2	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	C(CC[5]HH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	107.5510	0.000	1	107.5510	0.000	1	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	C(CC[5]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	110.1581	0.858	8	110.1581	0.737	8	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5a]HN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	C(CC[5a]HN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	109.1990	2.478	2	109.1990	6.139	2	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	110.3530	0.000	1	110.3530	0.000	1	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHN)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHN)(H)	111.2530	0.614	4	111.2530	0.377	4	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	C(CC[6a]CH)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	108.5630	0.000	1	108.5630	0.000	1	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]CN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	C(CC[6a]CN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	109.7150	0.000	1	109.7150	0.000	1	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]CO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHN)(H)	C(CC[6a]CO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHN)(H)	109.0930	0.000	1	109.0930	0.000	1	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	112.2722	1.350	4	112.2722	1.823	4	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	109.1635	0.281	2	109.1635	0.079	2	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	110.1137	0.823	4	110.1137	0.678	4	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	111.6900	3.797	2	111.6900	14.418	2	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CSiC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CSiC)(H)	112.4200	0.000	1	112.4200	0.000	1	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	109.8335	0.525	2	109.8335	0.276	2	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCN)(H)	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCN)(H)	110.2980	1.495	4	110.2980	2.235	4	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CSiS)(H)	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CSiS)(H)	109.2285	0.332	4	109.2285	0.110	4	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	C(CHHN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(H)	111.8595	0.402	2	111.8595	0.162	2	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	C(CHHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(H)	111.8965	3.344	2	111.8965	11.182	2	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	C(CHHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	111.4810	0.669	3	111.4810	0.448	3	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CSiCO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	C(CSiCO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(H)	108.4460	0.000	1	108.4460	0.000	1	110.3397	3.152	152	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:I-1:	C(CCHH)(CH3)(CCI)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(I)	C(CCHH)(CH3)(CCI)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(I)	111.9105	0.750	4	111.9105	0.562	4	111.9105	0.562	4	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(O)	109.9573	2.092	3	109.9573	4.375	3	109.8286	6.929	11	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CCHN)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(O)	C(CCHN)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(O)	107.2785	2.706	2	107.2785	7.323	2	109.8286	6.929	11	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(O)	112.6040	0.290	3	112.6040	0.084	3	109.8286	6.929	11	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CCHS)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(O)	C(CCHS)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(O)	109.1230	0.000	1	109.1230	0.000	1	109.8286	6.929	11	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CC[5]HH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(O)	C(CC[5]HH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(O)	110.8420	0.000	1	110.8420	0.000	1	109.8286	6.929	11	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CNO)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CNO)(O)	105.9090	0.000	1	105.9090	0.000	1	109.8286	6.929	11	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:H-1:	C(CC[6a]CO)(CH3)(CHN)(H)	C(CCCH)(H)3	C(CCCH)(NCO)(H)	C(CC[6a]CO)(CH3)(CHN)(H)	C(CCCH)(H)3	C(CCCH)(NCO)(H)	111.3020	0.000	2	111.3020	0.000	2	111.3255	0.001	4	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:H-1:	C(CC[6a]HO)(CH3)(CHN)(H)	C(CCCH)(H)3	C(CCCH)(NCO)(H)	C(CC[6a]HO)(CH3)(CHN)(H)	C(CCCH)(H)3	C(CCCH)(NCO)(H)	111.3490	0.000	2	111.3490	0.000	2	111.3255	0.001	4	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	109.4640	0.000	1	109.4640	0.000	1	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCC)(O)	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCC)(O)	108.5040	0.000	1	108.5040	0.000	1	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	108.8360	0.000	1	108.8360	0.000	1	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCC)(O)	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCC)(O)	109.5040	0.000	1	109.5040	0.000	1	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	110.4514	1.111	5	110.4514	1.235	5	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCHO)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	C(CCHO)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	109.2910	0.000	1	109.2910	0.000	1	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CC[5]HO)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	C(CC[5]HO)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	107.9960	0.000	1	107.9960	0.000	1	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]CH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	C(CC[6a]CH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	107.1235	1.090	2	107.1235	1.187	2	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]CO)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	C(CC[6a]CO)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	107.4890	1.420	2	107.4890	2.016	2	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCC)(O)	C(CC[6a]HH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCC)(O)	109.4310	0.000	1	109.4310	0.000	1	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	C(CC[6a]HN)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	110.8285	0.381	2	110.8285	0.145	2	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HO)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	C(CC[6a]HO)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	107.6880	0.000	1	107.6880	0.000	1	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCC)(O)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCC)(O)	109.7500	0.402	2	109.7500	0.161	2	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NCH)(O)	110.0858	1.222	18	110.0858	1.492	18	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NHN)(O)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NHN)(O)	109.5555	0.977	10	109.5555	0.954	10	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NHO)(O)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NHO)(O)	109.5032	0.877	6	109.5032	0.768	6	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NHS)(O)	C(CH3)2(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NHS)(O)	109.9320	1.391	6	109.9320	1.934	6	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CN[5a]HH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NHH)(O)	C(CN[5a]HH)(CH3)(CNO)(H)	C(CCCH)(H)3	C(CCCH)(NHH)(O)	108.8595	0.033	2	108.8595	0.001	2	109.5997	1.581	63	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(O)	C(CCCO)(H)3	C(CCCO)(CHH)(H)	C(CCHH)(CH3)(CCH)(O)	C(CCCO)(H)3	C(CCCO)(CHH)(H)	112.9810	0.000	1	112.9810	0.000	1	112.9810	0.000	1	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(NH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	C(CH3)(NH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	112.1057	2.509	27	112.1057	6.295	27	112.0507	6.147	28	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)(NH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NHH)(O)	C(CH3)(NH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NHH)(O)	110.5670	0.000	1	110.5670	0.000	1	112.0507	6.147	28	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[3]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	C(CC[3]CH)(H)3	C(CC[3]CH)(CCH)(H)	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	C(CC[3]CH)(H)3	C(CC[3]CH)(CCH)(H)	110.9250	0.000	1	110.9250	0.000	1	110.9250	0.000	1	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[3]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[3]C[3]2H)(CH3)(CNO)(H)	C(CC[3]CH)(H)3	C(CC[3]CH)(NC[6a]2)(O)	C(C[3]C[3]2H)(CH3)(CNO)(H)	C(CC[3]CH)(H)3	C(CC[3]CH)(NC[6a]2)(O)	108.9510	0.000	1	108.9510	0.000	1	108.9510	0.000	1	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:F-1:F-1:F-1:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CF3)(CCH)(H)	C(CC[5]CH)(F)3	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2C)(CF3)(CCH)(H)	C(CC[5]CH)(F)3	C(CC[5]CH)(CC[6a]H)(H)	108.1900	0.000	1	108.1900	0.000	1	108.1900	0.000	1	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCH)(H)	109.2620	1.380	27	109.2620	1.904	27	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	109.1284	0.517	5	109.1284	0.268	5	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	113.6120	0.000	1	113.6120	0.000	1	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCH)(H)	109.8295	1.043	4	109.8295	1.088	4	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCO)(H)	C(C[5]C[5]2C)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCO)(H)	107.4750	0.000	1	107.4750	0.000	1	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCC)(H)	C(C[5]C[5]2H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCC)(H)	111.1300	0.000	1	111.1300	0.000	1	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCH)(H)	108.8130	0.000	1	108.8130	0.000	1	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	113.9110	0.000	1	113.9110	0.000	1	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCH)(H)	113.8960	0.000	1	113.8960	0.000	1	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	113.5080	0.000	1	113.5080	0.000	1	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	111.1943	1.297	12	111.1943	1.682	12	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCC)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCC)(H)	111.2000	0.000	1	111.2000	0.000	1	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	110.7563	1.123	7	110.7563	1.260	7	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CHH)(H)	111.6580	0.352	2	111.6580	0.124	2	110.1772	2.962	65	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(NCO)(O)	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(NCO)(O)	106.9130	0.878	2	106.9130	0.771	2	108.6707	3.834	6	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[5]C[5,6a]C[5a]C[5])(CH3)(CNO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(NC[6a]H)(O)	C(C[5]C[5,6a]C[5a]C[5])(CH3)(CNO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(NC[6a]H)(O)	108.4820	0.148	2	108.4820	0.022	2	108.6707	3.834	6	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[5]C[5]N[5]H)(CH3)(CNO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(NCH)(O)	C(C[5]C[5]N[5]H)(CH3)(CNO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(NCH)(O)	110.6170	2.133	2	110.6170	4.548	2	108.6707	3.834	6	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[6,6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(CCH)(H)	C(CC[6,6]CH)(H)3	C(CC[6,6]CH)(CHH)(H)	C(C[6,6]C[5,6,6]C[6]2)(CH3)(CCH)(H)	C(CC[6,6]CH)(H)3	C(CC[6,6]CH)(CHH)(H)	107.5730	0.000	1	107.5730	0.000	1	107.5730	0.000	1	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6]C[5,6]C[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CCH)(H)	108.7503	0.532	3	108.7503	0.283	3	110.0471	2.324	11	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CCH)(H)	111.1580	0.823	2	111.1580	0.677	2	110.0471	2.324	11	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6]C[6]N[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]N[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CHH)(H)	109.8360	0.416	2	109.8360	0.173	2	110.0471	2.324	11	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CHH)(H)	111.7865	1.742	2	111.7865	3.033	2	110.0471	2.324	11	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6]S[6]2C)(CH3)(CCH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CHH)(H)	C(C[6]S[6]2C)(CH3)(CCH)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CHH)(H)	109.3530	2.044	2	109.3530	4.176	2	110.0471	2.324	11	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(NCHH)(CH3)(CCH)(H)	C(CCHN)(H)3	C(CCHN)(CHH)(H)	C(NCHH)(CH3)(CCH)(H)	C(CCHN)(H)3	C(CCHN)(CHH)(H)	115.4750	0.000	1	115.4750	0.000	1	115.4750	0.000	1	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(NPdCC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	C(NPdCC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(O)	109.2423	0.898	3	109.2423	0.806	3	110.2684	3.989	5	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(NPdCC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NPdC)(O)	C(NPdCC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NPdC)(O)	113.6030	0.000	1	113.6030	0.000	1	110.2684	3.989	5	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:1:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(NPdHH)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NPdC)(O)	C(NPdHH)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NPdC)(O)	110.0120	0.000	1	110.0120	0.000	1	110.2684	3.989	5	110.3191	3.621	368	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-2:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(CC)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCC)(CC)	111.6195	1.916	2	111.6195	3.669	2	111.6195	3.669	2	110.6228	3.132	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(OFe)	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(OFe)	109.8209	1.564	11	109.8209	2.448	11	109.9910	1.659	19	110.6228	3.132	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CHN)(OCo)	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CHN)(OCo)	110.1822	0.801	4	110.1822	0.641	4	109.9910	1.659	19	110.6228	3.132	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CHN)(ONi)	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CHN)(ONi)	110.2675	0.946	4	110.2675	0.895	4	109.9910	1.659	19	110.6228	3.132	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:2:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:O-2:	C(NCoCC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(OCo)	C(NCoCC)(CH3)(CNO)(H)	C(CCHN)(H)3	C(CCHN)(NCH)(OCo)	115.3550	0.000	1	115.3550	0.000	1	115.3550	0.000	1	110.6228	3.132	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:2:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-3:O-2:	C(NMgCC)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OMg2)(OMg)	C(NMgCC)(CH3)(COO)(H)	C(CCHN)(H)3	C(CCHN)(OMg2)(OMg)	112.3827	0.445	3	112.3827	0.198	3	112.3827	0.198	3	110.6228	3.132	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CCCH)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(COO)	C(CCCH)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CHH)(COO)	113.5060	1.380	2	113.5060	1.905	2	112.0627	5.291	19	112.2310	5.249	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CBrC)(CCH)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CBrC)(CCH)	111.7465	3.249	2	111.7465	10.557	2	112.0627	5.291	19	112.2310	5.249	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCH)2	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCH)2	111.7969	2.522	12	111.7969	6.361	12	112.0627	5.291	19	112.2310	5.249	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CNiN)(COO)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CNiN)(COO)	112.0605	2.589	2	112.0605	6.701	2	112.0627	5.291	19	112.2310	5.249	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CHHO)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCO)(CHH)	C(CHHO)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCO)(CHH)	113.0030	0.000	1	113.0030	0.000	1	112.0627	5.291	19	112.2310	5.249	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:N-3:	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(NCH)	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(CCCH)(CCH)(NCH)	110.7515	0.783	2	110.7515	0.613	2	110.7515	0.613	2	112.2310	5.249	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-3:C-3:	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CCCH)(OZn2)(CCC)	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CCCH)(OZn2)(CCC)	113.0005	2.434	8	113.0005	5.924	8	113.0005	5.924	8	112.2310	5.249	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:4:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(CCCH)(NAlC)(CC3)	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(CCCH)(NAlC)(CC3)	112.8227	1.743	4	112.8227	3.038	4	112.8227	3.038	4	113.1918	2.318	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:3:4:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(NCoCH)(CH3)(CCN)(H)	C(CCHN)(H)3	C(CCHN)(NCoO)(CH3)	C(NCoCH)(CH3)(CCN)(H)	C(CCHN)(H)3	C(CCHN)(NCoO)(CH3)	113.3764	1.491	8	113.3764	2.223	8	113.3764	2.223	8	113.1918	2.318	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CHOO)(CH3)(CCO)(Br)	C(CBrCC)(H)3	C(CBrCC)(CH3)(O)	C(CHOO)(CH3)(CCO)(Br)	C(CBrCC)(H)3	C(CBrCC)(CH3)(O)	114.1990	0.000	1	114.1990	0.000	1	114.1990	0.000	1	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CClHH)(CCO)(H)	C(CCCH)(Cl)(H)2	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CClHH)(CCO)(H)	C(CCCH)(Cl)(H)2	C(CCCH)(CH3)(O)	111.4470	0.000	1	111.4470	0.000	1	111.4470	0.000	1	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:F-1:F-1:F-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CF3)(CCO)(H)	C(CCCH)(F)3	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CF3)(CCO)(H)	C(CCCH)(F)3	C(CCCH)(CC3)(O)	109.3110	0.000	1	109.3110	0.000	1	109.3110	0.000	1	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:H-1:	C(CCHN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(H)	C(CCHN)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(H)	110.9770	0.000	1	110.9770	0.000	1	113.4669	22.688	11	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)2(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(H)3	C(CCCH)2(H)	111.3125	1.800	2	111.3125	3.239	2	113.4669	22.688	11	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:H-1:	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCHN)(H)	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CCHN)(H)	111.8150	2.426	4	111.8150	5.886	4	113.4669	22.688	11	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:H-1:	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHHO)(H)	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CCCH)(CHHO)(H)	122.0685	2.412	2	122.0685	5.817	2	113.4669	22.688	11	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:H-1:	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CN[5]CH)(CCCH)(H)	C(CH3)2(CCH)(H)	C(CCCH)(H)3	C(CN[5]CH)(CCCH)(H)	111.5685	4.311	2	111.5685	18.587	2	113.4669	22.688	11	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCCH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	C(CCCH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	110.7350	0.000	1	110.7350	0.000	1	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	110.4654	2.386	10	110.4654	5.694	10	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)2(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)2(O)	110.4680	1.107	5	110.4680	1.226	5	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[5]CH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[5]CH)(CCCH)(O)	112.0950	0.000	1	112.0950	0.000	1	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[5]HH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[5]HH)(CCCH)(O)	106.3000	0.000	1	106.3000	0.000	1	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[5]HO)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[5]HO)(CCCH)(O)	106.4495	0.039	2	106.4495	0.002	2	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[6]HH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[6]HH)(CCCH)(O)	109.4330	0.303	3	109.4330	0.092	3	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[6a]CH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[6a]CH)(CCCH)(O)	110.4200	2.860	2	110.4200	8.177	2	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHN)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(O)	C(CCHN)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(O)	109.0610	0.000	1	109.0610	0.000	1	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCF)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCF)(CCCH)(O)	106.2380	0.000	1	106.2380	0.000	1	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CC3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CC3)(O)	107.1994	1.599	10	107.1994	2.556	10	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	112.0045	0.344	2	112.0045	0.119	2	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(O)	108.4108	1.637	8	108.4108	2.680	8	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)2(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)2(O)	109.0704	0.823	5	109.0704	0.677	5	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[4]HO)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[4]HO)(CCCH)(O)	111.4100	0.733	2	111.4100	0.537	2	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[6]CH)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CC[6]CH)(CCCH)(O)	109.0830	0.153	2	109.0830	0.023	2	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]B[5]H)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]B[5]H)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(O)	109.2120	0.407	2	109.2120	0.166	2	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	111.6990	0.000	1	111.6990	0.000	1	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHO)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHO)(O)	108.3250	0.000	1	108.3250	0.000	1	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(O)	106.6940	0.000	1	106.6940	0.000	1	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(O)	112.1730	0.000	1	112.1730	0.000	1	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CC3)(O)	108.5965	0.857	4	108.5965	0.734	4	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HS)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HS)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(O)	108.2325	0.169	2	108.2325	0.029	2	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(O)	110.2585	2.029	4	110.2585	4.117	4	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CCCH)2(O)	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CCCH)2(O)	109.0890	0.514	4	109.0890	0.264	4	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CC[5]HH)(CCCH)(O)	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CC[5]HH)(CCCH)(O)	110.5235	1.662	2	110.5235	2.764	2	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CC[6a]3)(CCCH)(O)	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CC[6a]3)(CCCH)(O)	109.4767	1.303	4	109.4767	1.698	4	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CPtCC)(CCCH)(O)	C(CH3)2(CCO)(H)	C(CCCH)(H)3	C(CPtCC)(CCCH)(O)	109.1365	3.368	2	109.1365	11.343	2	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CHHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CC3)(O)	C(CHHO)(CH3)(CCO)(H)	C(CCCH)(H)3	C(CCCH)(CC3)(O)	108.3750	0.000	1	108.3750	0.000	1	109.2264	3.806	85	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C[5,5,6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	C(CC[5,5,6]CH)(H)3	C(CC[5,5,6]CH)(CCHO)(O)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	C(CC[5,5,6]CH)(H)3	C(CC[5,5,6]CH)(CCHO)(O)	106.0890	0.000	1	106.0890	0.000	1	106.0890	0.000	1	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C[5,6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	C(CC[5,6]CH)(H)3	C(CC[5,6]CH)(CC3)(O)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	C(CC[5,6]CH)(H)3	C(CC[5,6]CH)(CC3)(O)	108.1130	0.000	1	108.1130	0.000	1	109.3635	3.128	2	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C[5,6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(CCO)(H)	C(CC[5,6]CH)(H)3	C(CC[5,6]CH)(CCHH)(O)	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(CCO)(H)	C(CC[5,6]CH)(H)3	C(CC[5,6]CH)(CCHH)(O)	110.6140	0.000	1	110.6140	0.000	1	109.3635	3.128	2	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CH3)(O)	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CH3)(O)	105.3310	0.000	1	105.3310	0.000	1	108.1770	7.150	3	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2O)(CH3)(CCO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CH3)(O)	C(C[5]C[5]2O)(CH3)(CCO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CH3)(O)	110.6370	0.000	1	110.6370	0.000	1	108.1770	7.150	3	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C[5]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCCH)(O)	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	C(CC[5]CH)(H)3	C(CC[5]CH)(CCCH)(O)	108.5630	0.000	1	108.5630	0.000	1	108.1770	7.150	3	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[6]C[6]2C)(CH3)(CCO)(H)	C(CC[6]CH)(H)3	C(CC[5]HH)(CC[6]CH)(O)	C(C[6]C[6]2C)(CH3)(CCO)(H)	C(CC[6]CH)(H)3	C(CC[5]HH)(CC[6]CH)(O)	111.5430	0.000	1	111.5430	0.000	1	111.0780	12.854	3	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[6]C[6]N[6]H)(CH3)(CCO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CH3)(O)	C(C[6]C[6]N[6]H)(CH3)(CCO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CH3)(O)	107.2830	0.000	1	107.2830	0.000	1	111.0780	12.854	3	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:1:	C[6]-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[6]C[6]O[6]H)(CH3)(CCO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6]O[6]H)(CH3)(CCO)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)(CCHH)(O)	114.4080	0.000	1	114.4080	0.000	1	111.0780	12.854	3	109.7215	7.609	108	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CC[6a]C[6]H)(CH3)(CCN)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(NO)	C(CC[6a]C[6]H)(CH3)(CCN)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(NO)	112.2420	0.000	1	112.2420	0.000	1	112.0640	2.735	9	111.9862	3.228	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(CCCH)(CC3)(NC)	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(CCCH)(CC3)(NC)	112.0720	1.420	2	112.0720	2.016	2	112.0640	2.735	9	111.9862	3.228	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(NN)	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(NN)	111.8150	2.516	2	111.8150	6.330	2	112.0640	2.735	9	111.9862	3.228	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(CC[6]HH)(CCCH)(NN)	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(CC[6]HH)(CCCH)(NN)	111.6190	1.631	2	111.6190	2.659	2	112.0640	2.735	9	111.9862	3.228	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:2:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(CC[6a]HN)(CCCH)(NN)	C(CH3)2(CCN)(H)	C(CCCH)(H)3	C(CC[6a]HN)(CCCH)(NN)	112.6610	3.100	2	112.6610	9.610	2	112.0640	2.735	9	111.9862	3.228	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:2:	N-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(NCuCH)(CH3)(CCN)(H)	C(CCHN)(H)3	C(CCHN)2(NO)	C(NCuCH)(CH3)(CCN)(H)	C(CCHN)(H)3	C(CCHN)2(NO)	111.8113	2.358	4	111.8113	5.558	4	111.8113	5.558	4	111.9862	3.228	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(CHH)	C(CCHH)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(CHH)	111.0052	1.398	4	111.0052	1.955	4	112.7504	5.189	36	112.3705	4.074	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(CHH)	114.5830	0.000	1	114.5830	0.000	1	112.7504	5.189	36	112.3705	4.074	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCHO)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCHO)(CHH)	110.7390	0.000	1	110.7390	0.000	1	112.7504	5.189	36	112.3705	4.074	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(CCH)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(CCH)	113.1052	1.588	4	113.1052	2.522	4	112.7504	5.189	36	112.3705	4.074	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(CHH)	114.3250	0.000	1	114.3250	0.000	1	112.7504	5.189	36	112.3705	4.074	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(CCH)	C(CC[5]HH)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(CCH)	111.8923	1.370	4	111.8923	1.877	4	112.7504	5.189	36	112.3705	4.074	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HO)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(CCH)	C(CC[6a]HO)(CH3)(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CH3)(CCH)	113.7170	0.211	2	113.7170	0.044	2	112.7504	5.189	36	112.3705	4.074	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CC3)(CCC)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CC3)(CCC)	115.5535	2.881	4	115.5535	8.303	4	112.7504	5.189	36	112.3705	4.074	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(CCH)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(CCH)	112.5445	3.077	2	112.5445	9.466	2	112.7504	5.189	36	112.3705	4.074	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(CHH)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCHH)(CHH)	112.3594	2.432	11	112.3594	5.913	11	112.7504	5.189	36	112.3705	4.074	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCHO)(CHH)	C(CH3)2(CCC)(H)	C(CCCH)(H)3	C(CCCH)(CCHO)(CHH)	112.3330	2.844	2	112.3330	8.088	2	112.7504	5.189	36	112.3705	4.074	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	S-4:C-4:C-3:	C(CCHH)(CH3)(CCS)(H)	C(CCCH)(H)3	C(SC[6a]OO)(CCCH)(CCH)	C(CCHH)(CH3)(CCS)(H)	C(CCCH)(H)3	C(SC[6a]OO)(CCCH)(CCH)	111.3099	0.947	7	111.3099	0.898	7	111.5158	0.619	16	112.3705	4.074	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	S-4:C-4:C-3:	C(CCHO)(CH3)(CCS)(H)	C(CCCH)(H)3	C(SC[6a]OO)(CCCH)(CCH)	C(CCHO)(CH3)(CCS)(H)	C(CCCH)(H)3	C(SC[6a]OO)(CCCH)(CCH)	111.6760	0.649	9	111.6760	0.421	9	111.5158	0.619	16	112.3705	4.074	52	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:S-2:H-1:H-1:	O-2:C-4:O-1:	C(CHHS)2(COO)(H)	C(CCCH)(SPt)(H)2	C(OC[6a])(CCCH)(O)	C(CHHS)2(COO)(H)	C(CCCH)(SPt)(H)2	C(OC[6a])(CCCH)(O)	111.8685	1.685	2	111.8685	2.839	2	111.8685	2.839	2	111.8685	2.839	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:P-2:H-1:H-1:	N-3:C-4:O-1:	C(CHHP)2(CNO)(H)	C(CCCH)(PRe)(H)2	C(NC[6a]H)(CCCH)(O)	C(CHHP)2(CNO)(H)	C(CCCH)(PRe)(H)2	C(NC[6a]H)(CCCH)(O)	110.0945	0.670	2	110.0945	0.448	2	110.7722	0.914	4	111.3560	3.089	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:P-2:H-1:H-1:	N-3:C-4:O-1:	C(CHHP)2(CNO)(H)	C(CCCH)(PW)(H)2	C(NC[6a]H)(CCCH)(O)	C(CHHP)2(CNO)(H)	C(CCCH)(PW)(H)2	C(NC[6a]H)(CCCH)(O)	111.4500	0.675	2	111.4500	0.455	2	110.7722	0.914	4	111.3560	3.089	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:S-2:H-1:H-1:	N-3:C-4:O-1:	C(CHHS)2(CNO)(H)	C(CCCH)(SPt)(H)2	C(NC[6a]H)(CCCH)(O)	C(CHHS)2(CNO)(H)	C(CCCH)(SPt)(H)2	C(NC[6a]H)(CCCH)(O)	112.5235	2.935	2	112.5235	8.615	2	112.5235	8.615	2	111.3560	3.089	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-1:O-1:	C(CHHO)(NCHH)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(O)2	C(CHHO)(NCHH)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(O)2	110.7300	0.000	1	110.7300	0.000	1	111.4805	0.536	50	111.8640	2.074	84	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-1:O-1:	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(O)2	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(O)2	111.3005	0.735	33	111.3005	0.540	33	111.4805	0.536	50	111.8640	2.074	84	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-1:O-1:	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OP)(H)2	C(CCHN)(O)2	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OP)(H)2	C(CCHN)(O)2	111.8987	0.551	16	111.8987	0.304	16	111.4805	0.536	50	111.8640	2.074	84	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-1:O-1:	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SC)(H)2	C(CCHN)(O)2	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SC)(H)2	C(CCHN)(O)2	110.4192	2.314	5	110.4192	5.354	5	111.3361	5.015	15	111.8640	2.074	84	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-1:O-1:	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SH)(H)2	C(CCHN)(O)2	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SH)(H)2	C(CCHN)(O)2	110.1264	1.902	5	110.1264	3.617	5	111.3361	5.015	15	111.8640	2.074	84	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-1:O-1:	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SS)(H)2	C(CCHN)(O)2	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SS)(H)2	C(CCHN)(O)2	113.4626	0.224	5	113.4626	0.050	5	111.3361	5.015	15	111.8640	2.074	84	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:1:1:	N-4:C-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-1:O-1:	C(NNiCH)(CHHS)(COO)(H)	C(CCHN)(SNi)(H)2	C(CCHN)(O)2	C(NNiCH)(CHHS)(COO)(H)	C(CCHN)(SNi)(H)2	C(CCHN)(O)2	110.8360	0.000	1	110.8360	0.000	1	113.2900	1.415	19	111.8640	2.074	84	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:1:1:	N-4:C-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-1:O-1:	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(SPd)(H)2	C(CCHN)(O)2	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(SPd)(H)2	C(CCHN)(O)2	113.4159	1.097	10	113.4159	1.202	10	113.2900	1.415	19	111.8640	2.074	84	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:1:1:	N-4:C-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-1:O-1:	C(NPtHH)(CHHS)(COO)(H)	C(CCHN)(SPt)(H)2	C(CCHN)(O)2	C(NPtHH)(CHHS)(COO)(H)	C(CCHN)(SPt)(H)2	C(CCHN)(O)2	113.4394	1.089	8	113.4394	1.185	8	113.2900	1.415	19	111.8640	2.074	84	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-2:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CC)(H)2	C(CCCH)(OH)(O)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CC)(H)2	C(CCCH)(OH)(O)	110.2395	0.363	2	110.2395	0.132	2	110.0013	0.236	3	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-2:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CN)(H)2	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CN)(H)2	C(CCCH)(OC)(O)	109.5250	0.000	1	109.5250	0.000	1	110.0013	0.236	3	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-2:H-1:	C(CCHH)(CHHO)(CCH)(H)	C(CCCH)(OS)(H)2	C(CCCH)(CC)(H)	C(CCHH)(CHHO)(CCH)(H)	C(CCCH)(OS)(H)2	C(CCCH)(CC)(H)	105.9460	0.000	1	105.9460	0.000	1	105.9460	0.000	1	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CHHO)(COO)(H)	C(CCCH)(OH)(H)2	C(CCCH)(OH)(O)	C(CCHH)(CHHO)(COO)(H)	C(CCCH)(OH)(H)2	C(CCCH)(OH)(O)	111.0250	0.000	1	111.0250	0.000	1	110.5877	0.453	3	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)2(COO)(H)	C(CCCH)(OP)(H)2	C(CCCH)(OC)(O)	C(CHHO)2(COO)(H)	C(CCCH)(OP)(H)2	C(CCCH)(OC)(O)	110.3690	0.786	2	110.3690	0.618	2	110.5877	0.453	3	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)2(COO)(H)	C(CCCH)(SPt)(H)2	C(CCCH)(OH)(O)	C(CHHS)2(COO)(H)	C(CCCH)(SPt)(H)2	C(CCCH)(OH)(O)	112.2755	1.559	2	112.2755	2.431	2	112.2755	2.431	2	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:N-2:O-1:	C(CHHO)(NH3)(CNO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NC)(O)	C(CHHO)(NH3)(CNO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NC)(O)	111.1580	0.000	1	111.1580	0.000	1	111.1580	0.000	1	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OC)(O)	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OC)(O)	113.4530	0.000	1	113.4530	0.000	1	111.4825	1.110	13	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OH)(O)	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OH)(O)	111.5043	0.675	11	111.5043	0.455	11	111.4825	1.110	13	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(ORe)(O)	C(CHHO)(NH3)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(ORe)(O)	109.2720	0.000	1	109.2720	0.000	1	111.4825	1.110	13	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SH)(H)2	C(CCHN)(OC)(O)	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SH)(H)2	C(CCHN)(OC)(O)	112.7210	0.000	1	112.7210	0.000	1	112.6056	2.272	29	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SH)(H)2	C(CCHN)(OH)(O)	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SH)(H)2	C(CCHN)(OH)(O)	112.4346	1.526	22	112.4346	2.328	22	112.6056	2.272	29	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SS)(H)2	C(CCHN)(OH)(O)	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SS)(H)2	C(CCHN)(OH)(O)	113.2130	1.540	6	113.2130	2.373	6	112.6056	2.272	29	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:Se-2:H-1:H-1:	C-4:O-2:O-1:	C(CSeHH)(NH3)(COO)(H)	C(CCHN)(SeSe)(H)2	C(CCHN)(OH)(O)	C(CSeHH)(NH3)(COO)(H)	C(CCHN)(SeSe)(H)2	C(CCHN)(OH)(O)	113.2070	0.000	1	113.2070	0.000	1	113.2070	0.000	1	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CHHO)(COO)(H)	C(CC[5]CH)(OH)(H)2	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CHHO)(COO)(H)	C(CC[5]CH)(OH)(H)2	C(CC[5]CH)(OC)(O)	109.8340	0.000	1	109.8340	0.000	1	109.8340	0.000	1	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(CHHO)(COO)(H)	C(CC[6]CH)(OC)(H)2	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CHHO)(COO)(H)	C(CC[6]CH)(OC)(H)2	C(CC[6]CH)(OC)(O)	109.1010	0.000	1	109.1010	0.000	1	109.1010	0.000	1	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(NCuHH)(CHHO)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OCu)(O)	C(NCuHH)(CHHO)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(OCu)(O)	111.8710	0.806	4	111.8710	0.650	4	111.9815	2.392	8	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(NReHH)(CHHO)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(ORe)(O)	C(NReHH)(CHHO)(COO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(ORe)(O)	112.0920	2.213	4	112.0920	4.899	4	111.9815	2.392	8	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(NCoHH)(CHHS)(COO)(H)	C(CCHN)(SCo)(H)2	C(CCHN)(OH)(O)	C(NCoHH)(CHHS)(COO)(H)	C(CCHN)(SCo)(H)2	C(CCHN)(OH)(O)	113.9390	0.000	1	113.9390	0.000	1	112.9102	8.644	6	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(NMoHH)(CHHS)(COO)(H)	C(CCHN)(SMo)(H)2	C(CCHN)(OC)(O)	C(NMoHH)(CHHS)(COO)(H)	C(CCHN)(SMo)(H)2	C(CCHN)(OC)(O)	109.8370	1.715	2	109.8370	2.943	2	112.9102	8.644	6	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(SPd)(H)2	C(CCHN)(OC)(O)	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(SPd)(H)2	C(CCHN)(OC)(O)	115.2670	0.000	1	115.2670	0.000	1	112.9102	8.644	6	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C-4:O-2:O-1:	C(NPtHH)(CHHS)(COO)(H)	C(CCHN)(SPt)(H)2	C(CCHN)(OC)(O)	C(NPtHH)(CHHS)(COO)(H)	C(CCHN)(SPt)(H)2	C(CCHN)(OC)(O)	114.2905	3.311	2	114.2905	10.965	2	112.9102	8.644	6	111.9378	3.376	69	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CCCH)(CHHO)(CCH)(H)	C(CCCH)(OH)(H)2	C(CCCH)(CHH)(H)	C(CCCH)(CHHO)(CCH)(H)	C(CCCH)(OH)(H)2	C(CCCH)(CHH)(H)	107.8570	0.000	1	107.8570	0.000	1	110.0880	6.310	10	109.8818	4.333	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CCCN)(CHHO)(CCH)(H)	C(CCCH)(OH)(H)2	C(CCCH)(CHH)(H)	C(CCCN)(CHHO)(CCH)(H)	C(CCCH)(OH)(H)2	C(CCCH)(CHH)(H)	110.6395	0.043	2	110.6395	0.002	2	110.0880	6.310	10	109.8818	4.333	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CHHO)(CCH)(H)	C(CCCH)(OC)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CHHO)(CCH)(H)	C(CCCH)(OC)(H)2	C(CCCH)(CCH)(H)	108.6655	4.214	2	108.6655	17.755	2	110.0880	6.310	10	109.8818	4.333	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CH3)(CCH)(H)	C(CCCH)(OC)(H)2	C(CCCH)(CCC)(H)	C(CHHO)(CH3)(CCH)(H)	C(CCCH)(OC)(H)2	C(CCCH)(CCC)(H)	109.8920	4.202	2	109.8920	17.654	2	110.0880	6.310	10	109.8818	4.333	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CH3)(CCH)(H)	C(CCCH)(OC)(H)2	C(CCCH)(CCH)(H)	C(CHHO)(CH3)(CCH)(H)	C(CCCH)(OC)(H)2	C(CCCH)(CCH)(H)	111.5430	1.631	3	111.5430	2.660	3	110.0880	6.310	10	109.8818	4.333	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHO)(NH3)(CNO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NCH)(O)	C(CHHO)(NH3)(CNO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NCH)(O)	108.4326	1.764	5	108.4326	3.113	5	108.8690	3.633	6	109.8818	4.333	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHO)(NH3)(CNO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NHH)(O)	C(CHHO)(NH3)(CNO)(H)	C(CCHN)(OH)(H)2	C(CCHN)(NHH)(O)	111.0510	0.000	1	111.0510	0.000	1	108.8690	3.633	6	109.8818	4.333	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-2:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C(CC[5]CH)(CN)(H)2	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C(CC[5]CH)(CN)(H)2	C(CC[5]CH)(CCH)(H)	110.0205	0.023	2	110.0205	0.001	2	110.0205	0.001	2	109.8818	4.333	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CHHO)(CCH)(H)	C(CC[5]CH)(OC)(H)2	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]2H)(CHHO)(CCH)(H)	C(CC[5]CH)(OC)(H)2	C(CC[5]CH)(CHH)(H)	110.5990	0.000	1	110.5990	0.000	1	111.0355	0.381	2	109.8818	4.333	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	C(CC[5]CH)(OH)(H)2	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	C(CC[5]CH)(OH)(H)2	C(CC[5]CH)(CCH)(H)	111.4720	0.000	1	111.4720	0.000	1	111.0355	0.381	2	109.8818	4.333	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:3:1:	Si-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(SiC[6a]CC)(CHHO)(CCH)(H)	C(CSiCH)(OC)(H)2	C(CSiCH)(CFF)(H)	C(SiC[6a]CC)(CHHO)(CCH)(H)	C(CSiCH)(OC)(H)2	C(CSiCH)(CFF)(H)	111.3120	0.000	1	111.3120	0.000	1	111.3120	0.000	1	109.8818	4.333	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:C-3:	C(CHHO)(CH3)(CCC)(H)	C(CCCH)(OC)(H)2	C(CCCH)(CCO)(CHH)	C(CHHO)(CH3)(CCC)(H)	C(CCCH)(OC)(H)2	C(CCCH)(CCO)(CHH)	111.9620	0.000	1	111.9620	0.000	1	111.9620	0.000	1	111.9620	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-2:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCCH)(CC)(H)2	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCCH)(CC)(H)2	C(CCCH)(CH3)(O)	110.0385	2.385	2	110.0385	5.689	2	110.0385	5.689	2	110.3282	2.558	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:O-1:	C(CC[3]HO)(CHHO)(CCO)(H)	C(CCCH)(OC)(H)2	C(CCCH)2(O)	C(CC[3]HO)(CHHO)(CCO)(H)	C(CCCH)(OC)(H)2	C(CCCH)2(O)	109.7100	0.000	1	109.7100	0.000	1	110.6180	1.649	2	110.3282	2.558	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:O-1:	C(CHHO)(CH3)(CCO)(H)	C(CCCH)(OC)(H)2	C(CCCH)(CC3)(O)	C(CHHO)(CH3)(CCO)(H)	C(CCCH)(OC)(H)2	C(CCCH)(CC3)(O)	111.5260	0.000	1	111.5260	0.000	1	110.6180	1.649	2	110.3282	2.558	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:2:2:1:	4:4:1:	C-4:C-4:C-3:Br-1:	C-4:O-2:O-2:H-1:	C-4:C-4:O-1:	C(CHOO)(CH3)(CCO)(Br)	C(CBrCC)(OC[6])(OC)(H)	C(CBrCC)(CH3)(O)	C(CHOO)(CH3)(CCO)(Br)	C(CBrCC)(OC[6])(OC)(H)	C(CBrCC)(CH3)(O)	110.4570	0.000	1	110.4570	0.000	1	110.4570	0.000	1	110.4570	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	2:4:4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	N-2:C-4:C-4:	C(CC[6a]HH)(CCHH)(CCN)(H)	C(CCCH)(CCH)(H)2	C(NN[5])(CCCH)(CH3)	C(CC[6a]HH)(CCHH)(CCN)(H)	C(CCCH)(CCH)(H)2	C(NN[5])(CCCH)(CH3)	110.8710	0.000	1	110.8710	0.000	1	110.8710	0.000	1	110.8710	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	N-3:C-4:S-1:	C(CCHH)(CH3)(CNS)(H)	C(CCCH)(CCC)(H)2	C(NC[6a]C)(CCCH)(S)	C(CCHH)(CH3)(CNS)(H)	C(CCCH)(CCC)(H)2	C(NC[6a]C)(CCCH)(S)	110.8690	0.000	1	110.8690	0.000	1	110.8690	0.000	1	109.4275	2.791	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CHHN)(CCH)(H)	C(CCCH)(NOO)(H)2	C(CC[6a]H)(CCCH)(H)	C(CCHH)(CHHN)(CCH)(H)	C(CCCH)(NOO)(H)2	C(CC[6a]H)(CCCH)(H)	109.4850	0.000	1	109.4850	0.000	1	109.6140	0.033	2	109.4275	2.791	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHN)(CHHN)(CCH)(H)	C(CCCH)(NOO)(H)2	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CHHN)(CCH)(H)	C(CCCH)(NOO)(H)2	C(CC[6a]H)(CCCH)(H)	109.7430	0.000	1	109.7430	0.000	1	109.6140	0.033	2	109.4275	2.791	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:S-3:H-1:H-1:	N-3:C-4:O-1:	C(CHHS)2(CNO)(H)	C(CCCH)(SFe2)(H)2	C(NC[6a]H)(CCCH)(O)	C(CHHS)2(CNO)(H)	C(CCCH)(SFe2)(H)2	C(NC[6a]H)(CCCH)(O)	107.5255	0.763	2	107.5255	0.582	2	107.5255	0.582	2	109.4275	2.791	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	3:4:1:	C-4:S-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:C-4:H-1:	C(CHHN)(SCOO)(CCH)(H)	C(CCHS)(NCC)(H)2	C(CC[6a]H)(CCHS)(H)	C(CHHN)(SCOO)(CCH)(H)	C(CCHS)(NCC)(H)2	C(CC[6a]H)(CCHS)(H)	111.4170	0.000	1	111.4170	0.000	1	111.4170	0.000	1	109.4275	2.791	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	3:4:4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C(CC[3]HH)(CCHH)(CCC)(H)	C(CCCH)(CCO)(H)2	C(CC[5a]H)(CCCH)(CH3)	C(CC[3]HH)(CCHH)(CCC)(H)	C(CCCH)(CCO)(H)2	C(CC[5a]H)(CCCH)(CH3)	111.0170	0.000	1	111.0170	0.000	1	111.7300	1.017	2	111.7300	1.017	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	3:4:4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CC[6]H)(CCCH)(CH3)	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CC[6]H)(CCCH)(CH3)	112.4430	0.000	1	112.4430	0.000	1	111.7300	1.017	2	111.7300	1.017	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(O)2	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(O)2	110.7820	0.625	4	110.7820	0.391	4	110.8690	1.713	6	111.1763	5.982	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)2(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(O)2	C(CCHH)2(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(O)2	111.0430	2.703	2	111.0430	7.304	2	110.8690	1.713	6	111.1763	5.982	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NCHH)(COO)(H)	C(CCHN)(CHH)(H)2	C(CCHN)(O)2	C(CCHH)(NCHH)(COO)(H)	C(CCHN)(CHH)(H)2	C(CCHN)(O)2	114.9210	0.000	1	114.9210	0.000	1	111.9036	7.209	15	111.1763	5.982	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NCHH)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(O)2	C(CCHH)(NCHH)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(O)2	110.9270	0.000	1	110.9270	0.000	1	111.9036	7.209	15	111.1763	5.982	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CCH)(H)2	C(CCHN)(O)2	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CCH)(H)2	C(CCHN)(O)2	108.3055	0.019	2	108.3055	0.000	2	111.9036	7.209	15	111.1763	5.982	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(O)2	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(O)2	112.1530	3.244	2	112.1530	10.525	2	111.9036	7.209	15	111.1763	5.982	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(O)2	C(CCHH)(NH3)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(O)2	112.4210	2.548	9	112.4210	6.490	9	111.9036	7.209	15	111.1763	5.982	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:1:1:	N-4:C-4:C-3:H-1:	C-4:S-3:H-1:H-1:	C-4:O-1:O-1:	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(SPd2)(H)2	C(CCHN)(O)2	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(SPd2)(H)2	C(CCHN)(O)2	109.5890	0.000	1	109.5890	0.000	1	109.5513	0.045	3	111.1763	5.982	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:1:1:	N-4:C-4:C-3:H-1:	C-4:S-3:H-1:H-1:	C-4:O-1:O-1:	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(SReC)(H)2	C(CCHN)(O)2	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(SReC)(H)2	C(CCHN)(O)2	109.5325	0.298	2	109.5325	0.089	2	109.5513	0.045	3	111.1763	5.982	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:1:1:	N[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(N[6]C[6]2H)(CCHH)(COO)(H)	C(CN[6]CH)(COO)(H)2	C(CN[6]CH)(O)2	C(N[6]C[6]2H)(CCHH)(COO)(H)	C(CN[6]CH)(COO)(H)2	C(CN[6]CH)(O)2	106.9860	0.000	1	106.9860	0.000	1	106.9860	0.000	1	111.1763	5.982	25	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	B-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(BC[5]ClH)(CCHH)(COO)(H)	C(CBCH)(COO)(H)2	C(CBCH)(OC)(O)	C(BC[5]ClH)(CCHH)(COO)(H)	C(CBCH)(COO)(H)2	C(CBCH)(OC)(O)	111.1955	1.814	2	111.1955	3.290	2	111.1955	3.290	2	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(OC)(O)	106.5070	0.000	1	106.5070	0.000	1	110.7926	3.666	23	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(OCu)(O)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(OCu)(O)	112.7310	0.000	1	112.7310	0.000	1	110.7926	3.666	23	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(OH)(O)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(OH)(O)	111.6696	2.437	5	111.6696	5.940	5	110.7926	3.666	23	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCHS)(COO)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(OC)(O)	C(CCHH)(CCHS)(COO)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(OC)(O)	109.7400	0.000	1	109.7400	0.000	1	110.7926	3.666	23	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(OC)(O)	108.5495	0.286	2	108.5495	0.082	2	110.7926	3.666	23	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(OC)(O)	111.7730	0.000	1	111.7730	0.000	1	110.7926	3.666	23	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(OH)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(OH)(O)	111.1550	0.000	1	111.1550	0.000	1	110.7926	3.666	23	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(OH)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(OH)(O)	111.1125	1.426	6	111.1125	2.033	6	110.7926	3.666	23	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]CH)(CCHH)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCHH)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(OC)(O)	112.1870	0.000	1	112.1870	0.000	1	110.7926	3.666	23	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CC)(CCHH)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(OC)(O)	C(CC[6a]CC)(CCHH)(COO)(H)	C(CCCH)(COO)(H)2	C(CCCH)(OC)(O)	109.6475	0.511	2	109.6475	0.261	2	110.7926	3.666	23	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CCHH)(COO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(OC)(O)	111.3600	1.527	2	111.3600	2.333	2	110.7926	3.666	23	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CHHN)(COO)(H)	C(CCCH)(NOO)(H)2	C(CCCH)(OC)(O)	C(CCHH)(CHHN)(COO)(H)	C(CCCH)(NOO)(H)2	C(CCCH)(OC)(O)	109.6300	0.390	2	109.6300	0.152	2	110.6715	2.796	4	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CHHN)(COO)(H)	C(CCCH)(NCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)(CHHN)(COO)(H)	C(CCCH)(NCH)(H)2	C(CCCH)(OC)(O)	110.3170	0.000	1	110.3170	0.000	1	110.6715	2.796	4	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CHHN)(COO)(H)	C(CCCH)(NNiC)(H)2	C(CCCH)(ONi)(O)	C(CC[6a]HH)(CHHN)(COO)(H)	C(CCCH)(NNiC)(H)2	C(CCCH)(ONi)(O)	113.1090	0.000	1	113.1090	0.000	1	110.6715	2.796	4	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-2:O-1:	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(NC)(O)	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(NC)(O)	112.1970	0.000	1	112.1970	0.000	1	112.1970	0.000	1	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(OH)(O)	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(OH)(O)	113.1694	0.924	9	113.1694	0.853	9	113.2417	1.946	15	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OH)(O)	C(CCHH)(NH3)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OH)(O)	113.3502	2.015	6	113.3502	4.059	6	113.2417	1.946	15	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:S-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(SO3)(COO)(H)	C(CCHS)(COO)(H)2	C(CCHS)(OC)(O)	C(CCHH)(SO3)(COO)(H)	C(CCHS)(COO)(H)2	C(CCHS)(OC)(O)	114.9095	0.968	2	114.9095	0.937	2	114.9095	0.937	2	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C-4:Si-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(SiC3)(COO)(O)	C(CSiCO)(CCH)(H)2	C(CSiCO)(OC)(O)	C(CCHH)(SiC3)(COO)(O)	C(CSiCO)(CCH)(H)2	C(CSiCO)(OC)(O)	110.4900	0.000	1	110.4900	0.000	1	110.4900	0.000	1	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[3x6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[3x6]C[6,6]3)(CCHH)(COO)(H)	C(CC[3x6]CH)(COO)(H)2	C(CC[3x6]CH)(OC)(O)	C(C[3x6]C[6,6]3)(CCHH)(COO)(H)	C(CC[3x6]CH)(COO)(H)2	C(CC[3x6]CH)(OC)(O)	108.3940	0.000	1	108.3940	0.000	1	108.3940	0.000	1	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(CC[3]O)(H)2	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(CC[3]O)(H)2	C(CC[5]CH)(OC)(O)	108.4560	0.000	1	108.4560	0.000	1	109.3267	4.126	9	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	C(CC[5]CH)(CNO)(H)2	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	C(CC[5]CH)(CNO)(H)2	C(CC[5]CH)(OH)(O)	112.7170	0.000	1	112.7170	0.000	1	109.3267	4.126	9	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C(CC[5]CH)(CC[5a]O)(H)2	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C(CC[5]CH)(CC[5a]O)(H)2	C(CC[5]CH)(OC)(O)	108.5930	0.000	1	108.5930	0.000	1	109.3267	4.126	9	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C(CC[5]CH)(CC[6a]O)(H)2	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C(CC[5]CH)(CC[6a]O)(H)2	C(CC[5]CH)(OC)(O)	108.6780	1.020	2	108.6780	1.040	2	109.3267	4.126	9	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CCHH)(COO)(H)	C(CC[5]CH)(CCC)(H)2	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CCHH)(COO)(H)	C(CC[5]CH)(CCC)(H)2	C(CC[5]CH)(OC)(O)	107.1120	0.000	2	107.1120	0.000	2	109.3267	4.126	9	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(CC[6a]O)(H)2	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(CC[6a]O)(H)2	C(CC[5]CH)(OC)(O)	111.2970	0.874	2	111.2970	0.764	2	109.3267	4.126	9	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N)(CHHN)(COO)(H)	C(CC[5]CH)(NOO)(H)2	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CHHN)(COO)(H)	C(CC[5]CH)(NOO)(H)2	C(CC[5]CH)(OC)(O)	107.1680	0.000	1	107.1680	0.000	1	107.1680	0.000	1	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(COO)(H)	C(CC[6]CH)(COO)(H)2	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCHH)(COO)(H)	C(CC[6]CH)(COO)(H)2	C(CC[6]CH)(OC)(O)	108.5650	0.000	1	108.5650	0.000	1	108.5650	0.000	1	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(NCoCH)(CCHH)(COO)(H)	C(CCHN)(CCO)(H)2	C(CCHN)(OCo)(O)	C(NCoCH)(CCHH)(COO)(H)	C(CCHN)(CCO)(H)2	C(CCHN)(OCo)(O)	113.0140	0.000	1	113.0140	0.000	1	111.2326	2.000	18	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(NCoCH)(CCHH)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OCo)(O)	C(NCoCH)(CCHH)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OCo)(O)	110.6027	0.801	10	110.6027	0.642	10	111.2326	2.000	18	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(NCoHH)(CCHH)(COO)(H)	C(CCHN)(CCN)(H)2	C(CCHN)(OCo)(O)	C(NCoHH)(CCHH)(COO)(H)	C(CCHN)(CCN)(H)2	C(CCHN)(OCo)(O)	109.7240	0.000	1	109.7240	0.000	1	111.2326	2.000	18	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(NCoHH)(CCHH)(COO)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(OCo)(O)	C(NCoHH)(CCHH)(COO)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(OCo)(O)	113.3290	0.000	1	113.3290	0.000	1	111.2326	2.000	18	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(NCuHH)(CCHH)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OCu)(O)	C(NCuHH)(CCHH)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OCu)(O)	113.6100	0.000	1	113.6100	0.000	1	111.2326	2.000	18	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(NFeCH)(CCHH)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OFe)(O)	C(NFeCH)(CCHH)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(OFe)(O)	110.9555	2.010	2	110.9555	4.041	2	111.2326	2.000	18	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(NNiCH)(CCHH)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(ONi)(O)	C(NNiCH)(CCHH)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(ONi)(O)	111.2040	0.000	1	111.2040	0.000	1	111.2326	2.000	18	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(NReHH)(CCHH)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(ORe)(O)	C(NReHH)(CCHH)(COO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(ORe)(O)	113.3670	0.000	1	113.3670	0.000	1	111.2326	2.000	18	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:O-2:O-1:	C(NCoCH)(CHHN)(COO)(H)	C(CCHN)(NOO)(H)2	C(CCHN)(OCo)(O)	C(NCoCH)(CHHN)(COO)(H)	C(CCHN)(NOO)(H)2	C(CCHN)(OCo)(O)	111.7600	0.000	1	111.7600	0.000	1	111.7600	0.000	1	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:S-3:H-1:H-1:	C-4:O-2:O-1:	C(NIrHH)(CHHS)(COO)(H)	C(CCHN)(SIrC)(H)2	C(CCHN)(OIr)(O)	C(NIrHH)(CHHS)(COO)(H)	C(CCHN)(SIrC)(H)2	C(CCHN)(OIr)(O)	107.8850	0.000	1	107.8850	0.000	1	111.2762	5.123	17	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:S-3:H-1:H-1:	C-4:O-2:O-1:	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(SPd2)(H)2	C(CCHN)(OH)(O)	C(NPdHH)(CHHS)(COO)(H)	C(CCHN)(SPd2)(H)2	C(CCHN)(OH)(O)	111.1040	0.000	1	111.1040	0.000	1	111.2762	5.123	17	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:S-3:H-1:H-1:	C-4:O-2:O-1:	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(SReC)(H)2	C(CCHN)(OC)(O)	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(SReC)(H)2	C(CCHN)(OC)(O)	112.0463	1.148	4	112.0463	1.317	4	111.2762	5.123	17	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:S-3:H-1:H-1:	C-4:O-2:O-1:	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(SReC)(H)2	C(CCHN)(OH)(O)	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(SReC)(H)2	C(CCHN)(OH)(O)	111.5836	2.976	8	111.5836	8.858	8	111.2762	5.123	17	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:S-3:H-1:H-1:	C-4:O-2:O-1:	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(SReC)(H)2	C(CCHN)(ORe)(O)	C(NReHH)(CHHS)(COO)(H)	C(CCHN)(SReC)(H)2	C(CCHN)(ORe)(O)	110.6173	0.170	3	110.6173	0.029	3	111.2762	5.123	17	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:2:1:	N[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(N[6]C[6]2Ni)(CCHH)(COO)(H)	C(CN[6]CH)(COO)(H)2	C(CN[6]CH)(ONi)(O)	C(N[6]C[6]2Ni)(CCHH)(COO)(H)	C(CN[6]CH)(COO)(H)2	C(CN[6]CH)(ONi)(O)	110.1910	0.000	1	110.1910	0.000	1	110.1910	0.000	1	111.2200	4.480	97	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCC)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCC)(H)2	C(CCCH)(CCH)(H)	112.0820	2.449	2	112.0820	6.000	2	110.8183	2.021	11	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(CCC)(H)	110.6566	1.271	5	110.6566	1.616	5	110.8183	2.021	11	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(CCH)(H)	109.4470	0.000	1	109.4470	0.000	1	110.8183	2.021	11	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(COO)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(COO)(H)2	C(CCCH)(CCH)(H)	110.0790	0.407	2	110.0790	0.166	2	110.8183	2.021	11	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCHH)(CCH)(H)	C(CCCH)(CNO)(H)2	C(CCCH)(CCC)(H)	C(CN[5]HH)(CCHH)(CCH)(H)	C(CCCH)(CNO)(H)2	C(CCCH)(CCC)(H)	111.9490	0.000	1	111.9490	0.000	1	110.8183	2.021	11	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(NCC)(O)	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(NCC)(O)	108.3670	0.000	1	108.3670	0.000	1	108.7000	0.222	2	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(NCH)(O)	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(NCH)(O)	109.0330	0.000	1	109.0330	0.000	1	108.7000	0.222	2	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:Se-1:	C(CCHH)(CCHO)(CSeN)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(NCC)(Se)	C(CCHH)(CCHO)(CSeN)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(NCC)(Se)	111.5090	0.000	1	111.5090	0.000	1	111.5090	0.000	1	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CHHN)(CNO)(H)	C(CCCH)(NCH)(H)2	C(CCCH)(NCH)(O)	C(CCHH)(CHHN)(CNO)(H)	C(CCCH)(NCH)(H)2	C(CCCH)(NCH)(O)	108.0200	0.000	1	108.0200	0.000	1	109.4560	1.528	6	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CHHN)(CNO)(H)	C(CCCH)(NCH)(H)2	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CHHN)(CNO)(H)	C(CCCH)(NCH)(H)2	C(CCCH)(NCH)(O)	109.4935	0.299	2	109.4935	0.089	2	109.4560	1.528	6	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CF3)(CNO)(H)	C(CCCH)(NCH)(H)2	C(CCCH)(NCH)(O)	C(CHHN)(CF3)(CNO)(H)	C(CCCH)(NCH)(H)2	C(CCCH)(NCH)(O)	109.9097	1.560	3	109.9097	2.434	3	109.4560	1.528	6	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(NCHH)(CNO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(NCHH)(CNO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(NCH)(O)	109.9383	4.950	3	109.9383	24.504	3	110.0899	12.906	7	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(CNO)(H)2	C(CCHN)(NCH)(O)	110.9210	3.326	3	110.9210	11.066	3	110.0899	12.906	7	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(COO)(H)2	C(CCHN)(NCH)(O)	108.0510	0.000	1	108.0510	0.000	1	110.0899	12.906	7	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C(CC[5]CH)(CCO)(H)2	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C(CC[5]CH)(CCO)(H)2	C(CC[5]CH)(CC[6a]H)(H)	114.3190	0.000	1	114.3190	0.000	1	114.3190	0.000	1	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2N)(CHHN)(CCH)(H)	C(CC[5]CH)(NOO)(H)2	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2N)(CHHN)(CCH)(H)	C(CC[5]CH)(NOO)(H)2	C(CC[5]CH)(CC[6a]H)(H)	111.0100	0.000	1	111.0100	0.000	1	111.0100	0.000	1	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6]C[6]P[6]H)(CCHH)(CCH)(H)	C(CC[6]CH)(CCC)(H)2	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]P[6]H)(CCHH)(CCH)(H)	C(CC[6]CH)(CCC)(H)2	C(CC[6]CH)(CHH)(H)	109.0080	0.000	1	109.0080	0.000	1	109.0080	0.000	1	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:Br-1:	C(C[6]C[6]2H)(CHHN)(CBrC)(H)	C(CC[6]CH)(NOO)(H)2	C(CC[6]CH)(CC[6a]H)(Br)	C(C[6]C[6]2H)(CHHN)(CBrC)(H)	C(CC[6]CH)(NOO)(H)2	C(CC[6]CH)(CC[6a]H)(Br)	111.0340	0.675	4	111.0340	0.456	4	111.0340	0.456	4	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CHHN)(CCH)(H)	C(CC[6]CH)(NOO)(H)2	C(CC[6]CH)(CC[6a]H)(H)	C(C[6]C[6]2H)(CHHN)(CCH)(H)	C(CC[6]CH)(NOO)(H)2	C(CC[6]CH)(CC[6a]H)(H)	108.7930	0.767	3	108.7930	0.589	3	108.7930	0.589	3	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:O-1:	C(C[6]C[6]2H)(CHHN)(CCO)(H)	C(CC[6]CH)(NOO)(H)2	C(CC[6]CH)(CCH)(O)	C(C[6]C[6]2H)(CHHN)(CCO)(H)	C(CC[6]CH)(NOO)(H)2	C(CC[6]CH)(CCH)(O)	109.3520	0.000	1	109.3520	0.000	1	109.3520	0.000	1	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:3:1:	P-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(PC[6a]2O)(CCHH)(CNO)(H)	C(CCHP)(CNO)(H)2	C(CCHP)(NCC)(O)	C(PC[6a]2O)(CCHH)(CNO)(H)	C(CCHP)(CNO)(H)2	C(CCHP)(NCC)(O)	109.6880	0.000	1	109.6880	0.000	1	109.6880	0.000	1	110.2351	3.962	39	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCC)(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCC)(H)2	C(CCCH)(CCHH)(O)	109.2770	0.000	1	109.2770	0.000	1	110.4451	2.273	7	110.2120	1.977	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)2(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)2(O)	110.9150	0.000	1	110.9150	0.000	1	110.4451	2.273	7	110.2120	1.977	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)2(CCO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(CCCO)(O)	C(CCHH)2(CCO)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(CCCO)(O)	111.8140	0.000	2	111.8140	0.000	2	110.4451	2.273	7	110.2120	1.977	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]CC)(CCHH)(CCO)(H)	C(CCCH)(CCH)(H)2	C(CC[6a]CO)(CCCH)(O)	C(CC[5]CC)(CCHH)(CCO)(H)	C(CCCH)(CCH)(H)2	C(CC[6a]CO)(CCCH)(O)	107.6700	0.000	1	107.6700	0.000	1	110.4451	2.273	7	110.2120	1.977	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]CH)(CCHH)(CCO)(H)	C(CCCH)(CCO)(H)2	C(CC[5]CO)(CCCH)(O)	C(CC[5]CH)(CCHH)(CCO)(H)	C(CCCH)(CCO)(H)2	C(CC[5]CO)(CCCH)(O)	110.8130	0.578	2	110.8130	0.335	2	110.4451	2.273	7	110.2120	1.977	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:4:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C(CC[5]CH)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C(CC[5]CH)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	109.3960	0.683	2	109.3960	0.467	2	109.3960	0.467	2	110.2120	1.977	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:4:2:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-2:	C(CCHH)(CC3)(CCC)(H)	C(CCCH)(CCC)(H)2	C(CCCH)(CCHH)(CRu)	C(CCHH)(CC3)(CCC)(H)	C(CCCH)(CCC)(H)2	C(CCCH)(CCHH)(CRu)	111.1980	0.000	1	111.1980	0.000	1	111.1980	0.000	1	111.9110	1.017	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:4:2:	C-4:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:N-2:	C(CCHH)(CHHN)(CCN)(H)	C(CCCH)(NHS)(H)2	C(CCCH)(CCHH)(NO)	C(CCHH)(CHHN)(CCN)(H)	C(CCCH)(NHS)(H)2	C(CCCH)(CCHH)(NO)	112.6240	0.000	1	112.6240	0.000	1	112.6240	0.000	1	111.9110	1.017	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)2(CCC)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(CCHO)(CCH)	C(CCHH)2(CCC)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(CCHO)(CCH)	111.3680	0.000	1	111.3680	0.000	1	111.8876	1.056	5	111.8876	1.056	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)2(CCC)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(CH3)(CHH)	C(CCHH)2(CCC)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(CH3)(CHH)	111.7490	1.751	2	111.7490	3.065	2	111.8876	1.056	5	111.8876	1.056	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6,6]HH)(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[6,6]HH)(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(CH3)(CHH)	111.7700	0.000	1	111.7700	0.000	1	111.8876	1.056	5	111.8876	1.056	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(CH3)(CHH)	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(CH3)(CHH)	112.8020	0.000	1	112.8020	0.000	1	111.8876	1.056	5	111.8876	1.056	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C(CCCH)(CCHO)(CCH)(H)	C(CCCH)(COO)(OC)(H)	C(CC[6a]H)(CCCH)(H)	C(CCCH)(CCHO)(CCH)(H)	C(CCCH)(COO)(OC)(H)	C(CC[6a]H)(CCCH)(H)	112.1800	1.964	2	112.1800	3.859	2	111.2075	2.604	4	111.2075	2.604	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C(CC[6a]CH)(CCHO)(CCH)(H)	C(CCCH)(COO)(OH)(H)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]CH)(CCHO)(CCH)(H)	C(CCCH)(COO)(OH)(H)	C(CC[6a]H)(CCCH)(H)	110.5270	0.000	1	110.5270	0.000	1	111.2075	2.604	4	111.2075	2.604	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCHO)(CCH)(H)	C(CCCH)(COO)(OH)(H)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CCHO)(CCH)(H)	C(CCCH)(COO)(OH)(H)	C(CC[6a]H)(CCCH)(H)	109.9430	0.000	1	109.9430	0.000	1	111.2075	2.604	4	111.2075	2.604	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHN)(CCHO)(COO)(H)	C(CCCH)(CCH)(OH)(H)	C(CCCH)(OC)(O)	C(CCHN)(CCHO)(COO)(H)	C(CCCH)(CCH)(OH)(H)	C(CCCH)(OC)(O)	107.8390	0.813	2	107.8390	0.661	2	107.9273	0.354	3	107.9273	0.354	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)(COO)(H)	C(CCCH)(CCO)(OH)(H)	C(CCCH)(OH)(O)	C(CCHO)(CH3)(COO)(H)	C(CCCH)(CCO)(OH)(H)	C(CCCH)(OH)(O)	108.1040	0.000	1	108.1040	0.000	1	107.9273	0.354	3	107.9273	0.354	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:N-2:H-1:	C-4:C-3:O-1:	C(CCHN)(CH3)(CCO)(H)	C(CCCH)(CCH)(NC)(H)	C(CCCH)(CCC)(O)	C(CCHN)(CH3)(CCO)(H)	C(CCCH)(CCH)(NC)(H)	C(CCCH)(CCC)(O)	113.6120	0.000	1	113.6120	0.000	1	113.6120	0.000	1	110.2596	5.384	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHH)(CCHO)(CCH)(H)	C(CCCH)(CNO)(OH)(H)	C(CCCH)(CHH)(H)	C(CCHH)(CCHO)(CCH)(H)	C(CCCH)(CNO)(OH)(H)	C(CCCH)(CHH)(H)	110.7290	0.989	2	110.7290	0.977	2	109.7659	4.902	9	110.2596	5.384	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCC)(OC)(H)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCC)(OC)(H)	C(CCCH)(CCC)(H)	109.5580	0.000	1	109.5580	0.000	1	109.7659	4.902	9	110.2596	5.384	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCC)(OC)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCC)(OC)(H)	C(CCCH)(CCH)(H)	109.4550	0.000	1	109.4550	0.000	1	109.7659	4.902	9	110.2596	5.384	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCH)(OC)(H)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCH)(OC)(H)	C(CCCH)(CCC)(H)	106.2820	0.243	2	106.2820	0.059	2	109.7659	4.902	9	110.2596	5.384	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CNO)(OH)(H)	C(CCCH)(CHH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CNO)(OH)(H)	C(CCCH)(CHH)(H)	111.1035	0.060	2	111.1035	0.004	2	109.7659	4.902	9	110.2596	5.384	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CNO)(OS)(H)	C(CCCH)(CHH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CNO)(OS)(H)	C(CCCH)(CHH)(H)	112.6510	0.000	1	112.6510	0.000	1	109.7659	4.902	9	110.2596	5.384	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:N-3:Se-1:	C(CCHH)(CCHO)(CSeN)(H)	C(CCCH)(CCC)(OH)(H)	C(CCCH)(NCC)(Se)	C(CCHH)(CCHO)(CSeN)(H)	C(CCCH)(CCC)(OH)(H)	C(CCCH)(NCC)(Se)	111.3510	0.000	1	111.3510	0.000	1	111.3510	0.000	1	110.2596	5.384	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCC)(OSi)(H)	C(CCCH)2(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCC)(OSi)(H)	C(CCCH)2(H)	110.8480	0.000	1	110.8480	0.000	1	110.8480	0.000	1	110.5490	6.552	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCC)(OH)(H)	C(CCCH)2(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCC)(OH)(H)	C(CCCH)2(O)	107.8530	0.000	1	107.8530	0.000	1	110.3995	12.969	2	110.5490	6.552	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCH)(OC)(H)	C(CCCH)(CH3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCH)(OC)(H)	C(CCCH)(CH3)(O)	112.9460	0.000	1	112.9460	0.000	1	110.3995	12.969	2	110.5490	6.552	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCCH)(CCHO)(CCC)(H)	C(CCCH)(COO)(OH)(H)	C(CCCH)(CH3)(CHH)	C(CCCH)(CCHO)(CCC)(H)	C(CCCH)(COO)(OH)(H)	C(CCCH)(CH3)(CHH)	112.4490	0.000	1	112.4490	0.000	1	111.2870	1.175	4	111.2870	1.175	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CNO)(OH)(H)	C(CCCH)(CCHH)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CNO)(OH)(H)	C(CCCH)(CCHH)(CHH)	111.2590	0.000	1	111.2590	0.000	1	111.2870	1.175	4	111.2870	1.175	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CNO)(OH)(H)	C(CCCH)(CH3)(CCH)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CNO)(OH)(H)	C(CCCH)(CH3)(CCH)	109.8450	0.000	1	109.8450	0.000	1	111.2870	1.175	4	111.2870	1.175	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CNO)(OH)(H)	C(CCCH)(CH3)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CNO)(OH)(H)	C(CCCH)(CH3)(CHH)	111.5950	0.000	1	111.5950	0.000	1	111.2870	1.175	4	111.2870	1.175	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	N-2:C-4:H-1:	C(CCCH)2(CHN)(H)	C(CCCH)(COO)2(H)	C(NN[5])(CCCH)(H)	C(CCCH)2(CHN)(H)	C(CCCH)(COO)2(H)	C(NN[5])(CCCH)(H)	111.3250	0.000	1	111.3250	0.000	1	111.3250	0.000	1	111.3250	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C(CCCH)(CF3)(CCH)(H)	C(CCCH)(COO)2(H)	C(CC[6a]N)(CCCH)(H)	C(CCCH)(CF3)(CCH)(H)	C(CCCH)(COO)2(H)	C(CC[6a]N)(CCCH)(H)	115.5420	0.000	1	115.5420	0.000	1	112.4417	7.609	3	111.5542	8.223	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CCCH)(COO)2(H)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CCCH)(COO)2(H)	C(CC[6a]H)(CCCH)(H)	110.8915	0.894	2	110.8915	0.800	2	112.4417	7.609	3	111.5542	8.223	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	3:4:1:	P-4:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C(PC[6a]2O)(CCCH)(CCH)(H)	C(CCHP)(COO)2(H)	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2O)(CCCH)(CCH)(H)	C(CCHP)(COO)2(H)	C(CC[6a]H)(CCHP)(H)	108.8920	0.000	1	108.8920	0.000	1	108.8920	0.000	1	111.5542	8.223	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHN)(COO)(H)	C(CCCH)(CCH)(NCC)(H)	C(CCCH)(OH)(O)	C(CCCH)(CCHN)(COO)(H)	C(CCCH)(CCH)(NCC)(H)	C(CCCH)(OH)(O)	109.6300	0.000	1	109.6300	0.000	1	111.4510	3.933	3	111.5269	1.480	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHN)(COO)(H)	C(CCCH)(CCH)(NCC)(H)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHN)(COO)(H)	C(CCCH)(CCH)(NCC)(H)	C(CCCH)(OC)(O)	112.3615	1.701	2	112.3615	2.892	2	111.4510	3.933	3	111.5269	1.480	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:N-2:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(CHN)(H)	C(CC[6]CH)(COO)2(H)	C(CC[6]CH)(NO)(H)	C(C[6]C[6,6]C[6]H)(CCCH)(CHN)(H)	C(CC[6]CH)(COO)2(H)	C(CC[6]CH)(NO)(H)	112.0105	0.443	2	112.0105	0.197	2	112.0105	0.197	2	111.5269	1.480	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C(NCoHH)(CCCH)(COO)(H)	C(CCHN)(COO)2(H)	C(CCHN)(OCo)(O)	C(NCoHH)(CCCH)(COO)(H)	C(CCHN)(COO)2(H)	C(CCHN)(OCo)(O)	111.1570	0.238	2	111.1570	0.056	2	111.1570	0.056	2	111.5269	1.480	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CC3)(CCH)(H)	C(CCCH)(CCN)(NCC)(H)	C(CCCH)(CCH)(H)	C(CCHN)(CC3)(CCH)(H)	C(CCCH)(CCN)(NCC)(H)	C(CCCH)(CCH)(H)	111.3160	0.000	1	111.3160	0.000	1	111.3160	0.000	1	111.5405	0.101	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:O-1:	C(CCHN)(CH3)(CCO)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCCH)(CCC)(O)	C(CCHN)(CH3)(CCO)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCCH)(CCC)(O)	111.7650	0.000	1	111.7650	0.000	1	111.7650	0.000	1	111.5405	0.101	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C(CCCH)(CCHH)(CCO)(H)	C(CCCH)(COO)2(H)	C(CCCH)(CH3)(O)	C(CCCH)(CCHH)(CCO)(H)	C(CCCH)(COO)2(H)	C(CCCH)(CH3)(O)	109.2450	0.000	1	109.2450	0.000	1	109.2450	0.000	1	109.2065	0.003	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:	C(CCHN)(CH3)(CCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCCH)(CH3)(H)	C(CCHN)(CH3)(CCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCCH)(CH3)(H)	109.1680	0.000	1	109.1680	0.000	1	109.1680	0.000	1	109.2065	0.003	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCHN)(CCC)(H)	C(CCCH)(COO)(NHS)(H)	C(CCCH)(CH3)(CHS)	C(CCCH)(CCHN)(CCC)(H)	C(CCCH)(COO)(NHS)(H)	C(CCCH)(CH3)(CHS)	110.6990	0.000	1	110.6990	0.000	1	110.4330	1.085	3	110.4330	1.085	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:	C(CCHH)(CCHN)(CCC)(H)	C(CCCH)(COO)(NHS)(H)	C(CCCH)(CCHH)(CHS)	C(CCHH)(CCHN)(CCC)(H)	C(CCCH)(COO)(NHS)(H)	C(CCCH)(CCHH)(CHS)	110.3000	1.437	2	110.3000	2.065	2	110.4330	1.085	3	110.4330	1.085	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:2:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CCH)(COO)(OH)	C(CC[6]H)(CCCH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CCH)(COO)(OH)	C(CC[6]H)(CCCH)(H)	109.9990	0.000	1	109.9990	0.000	1	109.9990	0.000	1	109.9990	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:2:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:O-2:	C-4:C-3:H-1:	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CCH)(COO)(OH)	C(CCCH)(CCH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CCH)(COO)(OH)	C(CCCH)(CCH)(H)	111.1750	0.000	1	111.1750	0.000	1	110.4033	0.762	3	110.4033	0.762	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:2:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:O-2:	C-4:C-3:H-1:	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CCO)(CNO)(OH)	C(CCCH)(CHH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CCO)(CNO)(OH)	C(CCCH)(CHH)(H)	109.4560	0.000	1	109.4560	0.000	1	110.4033	0.762	3	110.4033	0.762	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:3:2:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:O-2:	C-4:C-3:H-1:	C(CSiHH)(CCCO)(CCH)(H)	C(CCCH)(CCH)(COO)(OH)	C(CCCH)(CHH)(H)	C(CSiHH)(CCCO)(CCH)(H)	C(CCCH)(CCH)(COO)(OH)	C(CCCH)(CHH)(H)	110.5790	0.000	1	110.5790	0.000	1	110.4033	0.762	3	110.4033	0.762	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:3:4:1:	4:4:2:	C-4:C-4:C-3:H-1:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-4:N-2:	C(CC[6a]C[6]H)(CH3)(CCN)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(CH3)(NO)	C(CC[6a]C[6]H)(CH3)(CCN)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCCH)(H)	C(CCCH)(CH3)(NO)	111.6730	0.000	1	111.6730	0.000	1	111.6730	0.000	1	111.6730	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	N-2:C-4:H-1:	C(CCHH)2(CHN)(H)	C(CCCH)(CCHH)(H)2	C(NC[5])(CCCH)(H)	C(CCHH)2(CHN)(H)	C(CCCH)(CCHH)(H)2	C(NC[5])(CCCH)(H)	108.6020	0.000	1	108.6020	0.000	1	109.7280	2.536	2	111.4617	5.159	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	N-2:C-4:H-1:	C(CCHH)2(CHN)(H)	C(CCCH)(CH3)(H)2	C(NC[5])(CCCH)(H)	C(CCHH)2(CHN)(H)	C(CCCH)(CH3)(H)2	C(NC[5])(CCCH)(H)	110.8540	0.000	1	110.8540	0.000	1	109.7280	2.536	2	111.4617	5.159	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CH3)(H)2	C(OC[3,6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CH3)(H)2	C(OC[3,6])(CCCH)(O)	115.8660	0.000	1	115.8660	0.000	1	111.3649	5.514	16	111.4617	5.159	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CH3)(H)2	C(OC[5])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CH3)(H)2	C(OC[5])(CCCH)(O)	108.4240	0.000	1	108.4240	0.000	1	111.3649	5.514	16	111.4617	5.159	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CH3)(H)2	C(OC[6,6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CH3)(H)2	C(OC[6,6])(CCCH)(O)	111.2460	0.000	1	111.2460	0.000	1	111.3649	5.514	16	111.4617	5.159	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CH3)(H)2	C(OC[6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CH3)(H)2	C(OC[6])(CCCH)(O)	111.6584	2.178	7	111.6584	4.743	7	111.3649	5.514	16	111.4617	5.159	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)2(COO)(H)	C(CCCH)(CCHH)(H)2	C(ON[5])(CCCH)(O)	C(CCHH)2(COO)(H)	C(CCCH)(CCHH)(H)2	C(ON[5])(CCCH)(O)	110.1780	0.000	1	110.1780	0.000	1	111.3649	5.514	16	111.4617	5.159	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)2(COO)(H)	C(CCCH)(CH3)(H)2	C(ON[5])(CCCH)(O)	C(CCHH)2(COO)(H)	C(CCCH)(CH3)(H)2	C(ON[5])(CCCH)(O)	115.0720	0.000	1	115.0720	0.000	1	111.3649	5.514	16	111.4617	5.159	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[5a]HH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(H)2	C(OC[6a])(CCCH)(O)	C(CC[5a]HH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(H)2	C(OC[6a])(CCCH)(O)	109.8607	0.417	4	109.8607	0.174	4	111.3649	5.514	16	111.4617	5.159	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	S-2:C-4:S-1:	C(CCHH)(CH3)(CSS)(H)	C(CCCH)(CH3)(H)2	C(SC[4])(CCCH)(S)	C(CCHH)(CH3)(CSS)(H)	C(CCCH)(CH3)(H)2	C(SC[4])(CCCH)(S)	111.6370	0.000	1	111.6370	0.000	1	111.6370	0.000	1	111.4617	5.159	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C[3x6]-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[3x6]HH)(CH3)(COO)(H)	C(C[3x6]C[6,6]2N[6,6])(CCCH)(H)2	C(OC[6])(CCCH)(O)	C(CC[3x6]HH)(CH3)(COO)(H)	C(C[3x6]C[6,6]2N[6,6])(CCCH)(H)2	C(OC[6])(CCCH)(O)	113.7850	0.000	1	113.7850	0.000	1	113.7850	0.000	1	111.4617	5.159	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[5,6,6]HH)(CH3)(COO)(H)	C(C[5,6,6]C[3,5,6]C[5,6]N[6,6])(CCCH)(H)2	C(OC[5])(CCCH)(O)	C(CC[5,6,6]HH)(CH3)(COO)(H)	C(C[5,6,6]C[3,5,6]C[5,6]N[6,6])(CCCH)(H)2	C(OC[5])(CCCH)(O)	113.9800	0.000	1	113.9800	0.000	1	113.9800	0.000	1	111.4617	5.159	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCCO)(CCHH)(CCH)(H)	C(CC[5]HH)(CCCH)(H)2	C(CC[3]O)(CCCH)(H)	C(CCCO)(CCHH)(CCH)(H)	C(CC[5]HH)(CCCH)(H)2	C(CC[3]O)(CCCH)(H)	104.2370	0.000	1	104.2370	0.000	1	108.8580	7.769	5	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CH3)(H)2	C(CC[6a]H)(CCCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CH3)(H)2	C(CC[6a]H)(CCCH)(H)	109.4913	0.747	3	109.4913	0.559	3	108.8580	7.769	5	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCHH)(CCH)(H)	C(CCCH)2(H)2	C(CC[6a]C)(CCCH)(H)	C(CC[6a]HH)(CCHH)(CCH)(H)	C(CCCH)2(H)2	C(CC[6a]C)(CCCH)(H)	111.5790	0.000	1	111.5790	0.000	1	108.8580	7.769	5	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:O-1:	C(CCHH)2(CCO)(H)	C(CCCH)(CCHO)(H)2	C(CC[6]H)(CCCH)(O)	C(CCHH)2(CCO)(H)	C(CCCH)(CCHO)(H)2	C(CC[6]H)(CCCH)(O)	113.5552	0.389	5	113.5552	0.152	5	113.5552	0.152	5	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(CCHI)(H)2	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(CCHI)(H)2	C(NC[6a]C)(CCCH)(O)	106.7320	0.000	1	106.7320	0.000	1	109.7467	2.582	10	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(CCl3)(H)2	C(NC[6a]N[5])(CCCH)(O)	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(CCl3)(H)2	C(NC[6a]N[5])(CCCH)(O)	111.9570	0.000	1	111.9570	0.000	1	109.7467	2.582	10	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(CH3)(H)2	C(NC[5]H)(CCCH)(O)	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(CH3)(H)2	C(NC[5]H)(CCCH)(O)	111.6790	0.000	1	111.6790	0.000	1	109.7467	2.582	10	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)(CH3)(CNO)(H)	C(CC[6a]HH)(CCCH)(H)2	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CH3)(CNO)(H)	C(CC[6a]HH)(CCCH)(H)2	C(NC[6a]C)(CCCH)(O)	109.9690	0.000	1	109.9690	0.000	1	109.7467	2.582	10	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)2(CNO)(H)	C(CCCH)(CCHH)(H)2	C(NC[6]H)(CCCH)(O)	C(CCHH)2(CNO)(H)	C(CCCH)(CCHH)(H)2	C(NC[6]H)(CCCH)(O)	109.4385	1.416	2	109.4385	2.006	2	109.7467	2.582	10	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)2(CNO)(H)	C(CCCH)(CCHH)(H)2	C(NC[6a]H)(CCCH)(O)	C(CCHH)2(CNO)(H)	C(CCCH)(CCHH)(H)2	C(NC[6a]H)(CCCH)(O)	109.5632	1.025	4	109.5632	1.051	4	109.7467	2.582	10	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[5]HH)(CH3)(CCH)(H)	C(C[5]C[6a]C[5]2)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	C(CC[5]HH)(CH3)(CCH)(H)	C(C[5]C[6a]C[5]2)(CCCH)(H)2	C(CC[6a]H)(CCCH)(H)	113.8680	0.000	1	113.8680	0.000	1	113.8680	0.000	1	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(NCCH)(CCH)(H)	C(CCHN)(CHHN)(H)2	C(CC[6a]H)(CCHN)(H)	C(CCHH)(NCCH)(CCH)(H)	C(CCHN)(CHHN)(H)2	C(CC[6a]H)(CCHN)(H)	113.8480	3.021	2	113.8480	9.125	2	113.8480	9.125	2	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	S-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(SC[6a]OO)(CCHH)(CCH)(H)	C(CCHS)(CH3)(H)2	C(CC[6a]H)(CCHS)(H)	C(SC[6a]OO)(CCHH)(CCH)(H)	C(CCHS)(CH3)(H)2	C(CC[6a]H)(CCHS)(H)	113.5870	0.000	1	113.5870	0.000	1	113.3777	0.222	3	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	S-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(SC[6a]OO)(CCHH)(CCH)(H)	C(CC[6a]HH)(CCHS)(H)2	C(CC[6a]H)(CCHS)(H)	C(SC[6a]OO)(CCHH)(CCH)(H)	C(CC[6a]HH)(CCHS)(H)2	C(CC[6a]H)(CCHS)(H)	113.7080	0.000	1	113.7080	0.000	1	113.3777	0.222	3	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	S-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(SN[6]OO)(CCHH)(CCH)(H)	C(CCHH)(CCHS)(H)2	C(CC[6a]H)(CCHS)(H)	C(SN[6]OO)(CCHH)(CCH)(H)	C(CCHH)(CCHS)(H)2	C(CC[6a]H)(CCHS)(H)	112.8380	0.000	1	112.8380	0.000	1	113.3777	0.222	3	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:1:	S-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(SC[6a]OO)(CCHH)(CNO)(H)	C(CCHS)(CHHS)(H)2	C(NC[6a]C)(CCHS)(O)	C(SC[6a]OO)(CCHH)(CNO)(H)	C(CCHS)(CHHS)(H)2	C(NC[6a]C)(CCHS)(O)	111.4300	0.000	1	111.4300	0.000	1	111.4300	0.000	1	111.2096	6.777	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:4:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)2(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CC[6a]C)(CCCH)(CCHH)	C(CCHH)2(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CC[6a]C)(CCCH)(CCHH)	111.4110	0.000	1	111.4110	0.000	1	113.4278	3.213	4	110.8834	15.580	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:4:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)2(CCC)(H)	C(CCCH)(CH3)(H)2	C(CC[6a]C)(CCCH)(CCHH)	C(CCHH)2(CCC)(H)	C(CCCH)(CH3)(H)2	C(CC[6a]C)(CCCH)(CCHH)	114.9310	0.270	2	114.9310	0.073	2	113.4278	3.213	4	110.8834	15.580	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:4:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)2(CCC)(H)	C(CCCH)2(H)2	C(CC[6a]C)(CCCH)(CCHH)	C(CCHH)2(CCC)(H)	C(CCCH)2(H)2	C(CC[6a]C)(CCCH)(CCHH)	112.4380	0.000	1	112.4380	0.000	1	113.4278	3.213	4	110.8834	15.580	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:4:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:C-4:	C(CMoCN)(CCHH)(CCN)(H)	C(CC[6a]CC)(CCCH)(H)2	C(NC[6a]Mo)(CCCH)(CH3)	C(CMoCN)(CCHH)(CCN)(H)	C(CC[6a]CC)(CCCH)(H)2	C(NC[6a]Mo)(CCCH)(CH3)	104.9120	0.451	2	104.9120	0.204	2	104.9120	0.204	2	110.8834	15.580	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:4:	C-4:C-4:C-3:H-1:	C[3]-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CC[3]HH)(CCHH)(CCC)(H)	C(C[3]C[3]O[3]H)(CCCH)(H)2	C(CC[5a]H)(CCCH)(CH3)	C(CC[3]HH)(CCHH)(CCC)(H)	C(C[3]C[3]O[3]H)(CCCH)(H)2	C(CC[5a]H)(CCCH)(CH3)	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	110.8834	15.580	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	3:4:4:	C-4:C-4:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CC[6]HH)(CCHH)(CCC)(H)	C(C[6]C[6]2C)(CCCH)(H)2	C(CC[6]H)(CCCH)(CH3)	C(CC[6]HH)(CCHH)(CCC)(H)	C(C[6]C[6]2C)(CCCH)(H)2	C(CC[6]H)(CCCH)(CH3)	112.2400	0.000	1	112.2400	0.000	1	112.2400	0.000	1	110.8834	15.580	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CC[6]HH)(CCHH)(CHH)(H)	C(CCCH)(CCHO)(H)2	C(CCCH)(H)2	C(CC[6]HH)(CCHH)(CHH)(H)	C(CCCH)(CCHO)(H)2	C(CCCH)(H)2	108.5280	0.000	1	108.5280	0.000	1	108.5280	0.000	1	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:O-1:	C(CCHH)(CH3)(CHO)(H)	C(CC[6a]CC)(CCCH)(H)2	C(CCCH)(H)(O)	C(CCHH)(CH3)(CHO)(H)	C(CC[6a]CC)(CCCH)(H)2	C(CCCH)(H)(O)	109.5330	0.000	1	109.5330	0.000	1	108.5210	2.048	2	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:O-1:	C(CC[6a]CH)(CCHH)(CHO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(H)(O)	C(CC[6a]CH)(CCHH)(CHO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(H)(O)	107.5090	0.000	1	107.5090	0.000	1	108.5210	2.048	2	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(CCHN)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(O)2	C(CCHH)(CCHN)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(O)2	111.0300	1.687	2	111.0300	2.846	2	111.0300	2.846	2	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:N-4:H-1:H-1:	C-4:O-1:O-1:	C(CHHN)(CH3)(COO)(H)	C(CCCH)(NH3)(H)2	C(CCCH)(O)2	C(CHHN)(CH3)(COO)(H)	C(CCCH)(NH3)(H)2	C(CCCH)(O)2	113.2110	0.000	1	113.2110	0.000	1	113.0400	0.102	3	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:N-4:H-1:H-1:	C-4:O-1:O-1:	C(CHHN)2(COO)(H)	C(CCCH)(NCHH)(H)2	C(CCCH)(O)2	C(CHHN)2(COO)(H)	C(CCCH)(NCHH)(H)2	C(CCCH)(O)2	112.9545	0.401	2	112.9545	0.161	2	113.0400	0.102	3	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:C-4:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CC[6]HH)(CCHH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCCH)(H)2	C(CCCH)(H)2	C(CC[6]HH)(CCHH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCCH)(H)2	C(CCCH)(H)2	107.0890	0.000	1	107.0890	0.000	1	107.0890	0.000	1	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(O)2	C(CCHH)(NCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(O)2	111.6460	1.581	2	111.6460	2.500	2	110.8758	3.520	142	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NCHH)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(O)2	C(CCHH)(NCHH)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(O)2	110.9826	0.823	5	110.9826	0.678	5	110.8758	3.520	142	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(O)2	C(CCHH)(NH3)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(O)2	111.6269	0.907	19	111.6269	0.822	19	110.8758	3.520	142	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCFH)(CCHN)(H)2	C(CCHN)(O)2	C(CCHH)(NH3)(COO)(H)	C(CCFH)(CCHN)(H)2	C(CCHN)(O)2	112.7875	0.176	2	112.7875	0.031	2	110.8758	3.520	142	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(O)2	C(CCHH)(NH3)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(O)2	111.0586	2.166	71	111.0586	4.691	71	110.8758	3.520	142	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(O)2	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(O)2	110.6147	1.571	17	110.6147	2.470	17	110.8758	3.520	142	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CHHO)(H)2	C(CCHN)(O)2	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CHHO)(H)2	C(CCHN)(O)2	110.6530	0.095	2	110.6530	0.009	2	110.8758	3.520	142	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(O)2	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(O)2	109.6080	1.472	23	109.6080	2.167	23	110.8758	3.520	142	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(NH3)(COO)(H)	C(CS[5]HH)(CCHN)(H)2	C(CCHN)(O)2	C(CCHH)(NH3)(COO)(H)	C(CS[5]HH)(CCHN)(H)2	C(CCHN)(O)2	111.7750	0.000	1	111.7750	0.000	1	110.8758	3.520	142	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C-4:N-4:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6]HH)(NRuHH)(COO)(H)	C(C[6]C[6]2Ru)(CCHN)(H)2	C(CCHN)(O)2	C(CC[6]HH)(NRuHH)(COO)(H)	C(C[6]C[6]2Ru)(CCHN)(H)2	C(CCHN)(O)2	113.9310	2.456	2	113.9310	6.034	2	113.9310	6.034	2	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(CCHH)(H)2	C(CC[5]CH)(O)2	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(CCHH)(H)2	C(CC[5]CH)(O)2	112.9300	0.000	1	112.9300	0.000	1	112.9300	0.000	1	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(NReHH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(O)2	C(NReHH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(O)2	109.8460	0.000	1	109.8460	0.000	1	109.8460	0.000	1	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:1:1:	P-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(PC[6]2Au)(CCHH)(CHH)(H)	C(CCHH)(CCHP)(H)2	C(CCHP)(H)2	C(PC[6]2Au)(CCHH)(CHH)(H)	C(CCHH)(CCHP)(H)2	C(CCHP)(H)2	117.2880	0.000	1	117.2880	0.000	1	117.2880	0.000	1	110.9367	3.980	156	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	B-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(BC[5]FF)(CCHH)(COO)(H)	C(CBCH)(CH3)(H)2	C(CBCH)(OC)(O)	C(BC[5]FF)(CCHH)(COO)(H)	C(CBCH)(CH3)(H)2	C(CBCH)(OC)(O)	111.2950	0.000	1	111.2950	0.000	1	111.1863	0.045	3	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	B-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(BC[5]HH)(CCHH)(COO)(H)	C(CBCH)(CH3)(H)2	C(CBCH)(OC)(O)	C(BC[5]HH)(CCHH)(COO)(H)	C(CBCH)(CH3)(H)2	C(CBCH)(OC)(O)	111.1320	0.270	2	111.1320	0.073	2	111.1863	0.045	3	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:F-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCSS)(COO)(F)	C(CCCF)(CCHN)(H)2	C(CCCF)(OC)(O)	C(CCHH)(CCSS)(COO)(F)	C(CCCF)(CCHN)(H)2	C(CCCF)(OC)(O)	110.2290	0.000	1	110.2290	0.000	1	110.2290	0.000	1	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-2:H-1:	C(CCHH)(CHHO)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CC)(H)	C(CCHH)(CHHO)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CC)(H)	111.7740	0.000	1	111.7740	0.000	1	111.7740	0.000	1	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:O-1:	C(CCHH)(CCHN)(CNO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(NC)(O)	C(CCHH)(CCHN)(CNO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(NC)(O)	108.1690	0.000	1	108.1690	0.000	1	108.1690	0.000	1	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CCHO)(H)2	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CCHO)(H)2	C(CCCH)(OC)(O)	106.3920	0.000	1	106.3920	0.000	1	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(OC)(O)	108.2850	0.000	1	108.2850	0.000	1	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCCN)(CCHH)(COO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(OC)(O)	C(CCCN)(CCHH)(COO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(OC)(O)	108.3760	0.000	1	108.3760	0.000	1	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCCO)(CCHH)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OC)(O)	C(CCCO)(CCHH)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OC)(O)	112.4060	0.000	1	112.4060	0.000	1	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCHO)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OH)(O)	C(CCHH)(CCHO)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OH)(O)	109.3825	1.829	4	109.3825	3.346	4	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CF3)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OH)(O)	C(CCHH)(CF3)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OH)(O)	111.6140	0.000	1	111.6140	0.000	1	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OC)(O)	110.0093	0.166	4	110.0093	0.028	4	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OH)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OH)(O)	112.2230	0.000	1	112.2230	0.000	1	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCCH)(OC)(O)	111.1365	0.159	2	111.1365	0.025	2	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(OC)(O)	111.2106	1.394	8	111.2106	1.944	8	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)(H)	C(CCCH)2(H)2	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	C(CCCH)2(H)2	C(CCCH)(OC)(O)	110.3950	0.000	1	110.3950	0.000	1	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CHHO)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCCH)(OH)(O)	C(CCHH)(CHHO)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCCH)(OH)(O)	111.1100	0.000	1	111.1100	0.000	1	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OH)(O)	C(CCHH)2(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OH)(O)	106.2120	0.000	1	106.2120	0.000	1	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)(H)	C(CCCH)2(H)2	C(CCCH)(OH)(O)	C(CCHH)2(COO)(H)	C(CCCH)2(H)2	C(CCCH)(OH)(O)	112.5300	0.000	1	112.5300	0.000	1	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OC)(O)	105.0510	0.000	1	105.0510	0.000	1	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OH)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OH)(O)	108.9430	0.000	1	108.9430	0.000	1	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OC)(O)	111.3580	0.000	1	111.3580	0.000	1	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CCHH)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(OC)(O)	107.6037	0.493	3	107.6037	0.243	3	109.9186	4.200	34	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	N-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)2(COO)(H)	C(NCuCH)(CCCH)(H)2	C(CCCH)(OH)(O)	C(CHHN)2(COO)(H)	C(NCuCH)(CCCH)(H)2	C(CCCH)(OH)(O)	108.7375	2.993	2	108.7375	8.959	2	109.5860	3.414	6	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	N-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)2(COO)(H)	C(NNiCH)(CCCH)(H)2	C(CCCH)(OH)(O)	C(CHHN)2(COO)(H)	C(NNiCH)(CCCH)(H)2	C(CCCH)(OH)(O)	110.0102	1.408	4	110.0102	1.983	4	109.5860	3.414	6	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	P-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]2N)(CHHP)(COO)(H)	C(PC[6a]2O)(CCCH)(H)2	C(CCCH)(OC)(O)	C(CC[6a]2N)(CHHP)(COO)(H)	C(PC[6a]2O)(CCCH)(H)2	C(CCCH)(OC)(O)	110.7630	0.000	1	110.7630	0.000	1	111.2985	0.574	2	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:H-1:	P-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHP)(CH3)(COO)(H)	C(PC[6a]3)(CCCH)(H)2	C(CCCH)(OZn)(O)	C(CHHP)(CH3)(COO)(H)	C(PC[6a]3)(CCCH)(H)2	C(CCCH)(OZn)(O)	111.8340	0.000	1	111.8340	0.000	1	111.2985	0.574	2	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:O-1:	C(CCHH)(NH3)(CNO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NC)(O)	C(CCHH)(NH3)(CNO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NC)(O)	109.2975	0.463	2	109.2975	0.215	2	110.7435	3.833	4	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:O-1:	C(CCHH)(NH3)(CNO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NH)(O)	C(CCHH)(NH3)(CNO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NH)(O)	113.3980	0.000	1	113.3980	0.000	1	110.7435	3.833	4	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:O-1:	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(NH)(O)	C(CCHH)(NH3)(CNO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(NH)(O)	110.9810	0.000	1	110.9810	0.000	1	110.7435	3.833	4	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NCHH)(COO)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(NCHH)(COO)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(OC)(O)	110.4600	0.000	1	110.4600	0.000	1	112.0362	3.876	77	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CCHH)(NH3)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OH)(O)	112.8311	1.577	35	112.8311	2.486	35	112.0362	3.876	77	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(CCHH)(NH3)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OC)(O)	111.7460	0.000	1	111.7460	0.000	1	112.0362	3.876	77	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CCHH)(NH3)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OH)(O)	111.5410	1.913	27	111.5410	3.660	27	112.0362	3.876	77	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CCHP)(H)2	C(CCHN)(OH)(O)	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CCHP)(H)2	C(CCHN)(OH)(O)	112.7010	0.000	1	112.7010	0.000	1	112.0362	3.876	77	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(OH)(O)	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CH3)(H)2	C(CCHN)(OH)(O)	109.8080	0.375	2	109.8080	0.140	2	112.0362	3.876	77	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OCd)(O)	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OCd)(O)	107.6830	0.366	2	107.6830	0.134	2	112.0362	3.876	77	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OH)(O)	C(CCHH)(NH3)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OH)(O)	111.7547	2.425	6	111.7547	5.879	6	112.0362	3.876	77	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NH3)(COO)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CCHH)(NH3)(COO)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(OH)(O)	111.4440	0.000	1	111.4440	0.000	1	112.0362	3.876	77	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(NH3)(COO)(H)	C(CSeHH)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CCHH)(NH3)(COO)(H)	C(CSeHH)(CCHN)(H)2	C(CCHN)(OH)(O)	114.2320	0.000	1	114.2320	0.000	1	112.0362	3.876	77	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:P-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHP)(NH3)(COO)(H)	C(CCHN)(PHOO)(H)2	C(CCHN)(OH)(O)	C(CHHP)(NH3)(COO)(H)	C(CCHN)(PHOO)(H)2	C(CCHN)(OH)(O)	112.7620	0.000	1	112.7620	0.000	1	112.7620	0.000	1	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:S-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SO3)(H)2	C(CCHN)(OH)(O)	C(CHHS)(NH3)(COO)(H)	C(CCHN)(SO3)(H)2	C(CCHN)(OH)(O)	115.6420	0.243	5	115.6420	0.059	5	115.6420	0.059	5	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C-4:N-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(NH3)(COO)(H)	C(C[5]C[5]O[5]C)(CCHN)(H)2	C(CCHN)(OH)(O)	C(CC[5]HH)(NH3)(COO)(H)	C(C[5]C[5]O[5]C)(CCHN)(H)2	C(CCHN)(OH)(O)	115.2600	0.000	1	115.2600	0.000	1	115.2600	0.000	1	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(CH3)(H)2	C(CC[5]CH)(OC)(O)	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(CH3)(H)2	C(CC[5]CH)(OC)(O)	108.9470	0.000	1	108.9470	0.000	1	110.0659	3.284	12	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(CCHH)(H)2	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C(CC[5]CH)(CCHH)(H)2	C(CC[5]CH)(OH)(O)	108.7530	1.485	5	108.7530	2.204	5	110.0659	3.284	12	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	C(CC[5]CH)2(H)2	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	C(CC[5]CH)2(H)2	C(CC[5]CH)(OC)(O)	111.9097	1.622	3	111.9097	2.632	3	110.0659	3.284	12	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	C(CC[5]CH)2(H)2	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	C(CC[5]CH)2(H)2	C(CC[5]CH)(OH)(O)	110.7833	0.463	3	110.7833	0.214	3	110.0659	3.284	12	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(CCHH)(COO)(H)	C(CC[6]CH)(CH3)(H)2	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CCHH)(COO)(H)	C(CC[6]CH)(CH3)(H)2	C(CC[6]CH)(OC)(O)	109.6725	2.679	2	109.6725	7.178	2	110.2505	3.637	4	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]N[6]H)(CCHH)(COO)(H)	C(CC[6]CH)(CCHH)(H)2	C(CC[6]CH)(OH)(O)	C(C[6]C[6]N[6]H)(CCHH)(COO)(H)	C(CC[6]CH)(CCHH)(H)2	C(CC[6]CH)(OH)(O)	109.7340	0.000	1	109.7340	0.000	1	110.2505	3.637	4	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]O[6]H)(CCHH)(COO)(H)	C(CC[6]CH)(CH3)(H)2	C(CC[6]CH)(OC)(O)	C(C[6]C[6]O[6]H)(CCHH)(COO)(H)	C(CC[6]CH)(CH3)(H)2	C(CC[6]CH)(OC)(O)	111.9230	0.000	1	111.9230	0.000	1	110.2505	3.637	4	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NCoCC)(CCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OCo)(O)	C(NCoCC)(CCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OCo)(O)	114.3210	0.000	1	114.3210	0.000	1	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NCoHH)(CCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OCo)(O)	C(NCoHH)(CCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OCo)(O)	113.1460	2.876	5	113.1460	8.273	5	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NCoHH)(CCHH)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OC)(O)	C(NCoHH)(CCHH)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OC)(O)	109.4735	0.351	2	109.4735	0.124	2	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NCuCH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OCu)(O)	C(NCuCH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OCu)(O)	108.9105	0.624	6	108.9105	0.390	6	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NCuHH)(CCHH)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OCu)(O)	C(NCuHH)(CCHH)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OCu)(O)	111.7497	2.117	9	111.7497	4.484	9	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NCuHH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OCu)(O)	C(NCuHH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OCu)(O)	113.5433	2.389	7	113.5433	5.708	7	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NNiCH)(CCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ONi)(O)	C(NNiCH)(CCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ONi)(O)	109.5693	1.713	3	109.5693	2.935	3	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NNiCH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(ONi)(O)	C(NNiCH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(ONi)(O)	108.4412	1.420	4	108.4412	2.016	4	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NNiHH)(CCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ONi)(O)	C(NNiHH)(CCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ONi)(O)	112.6303	1.563	3	112.6303	2.443	3	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NNiHH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(ONi)(O)	C(NNiHH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(ONi)(O)	118.6750	0.000	1	118.6750	0.000	1	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NPtHH)(CCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OPt)(O)	C(NPtHH)(CCHH)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(OPt)(O)	112.2763	1.095	6	112.2763	1.198	6	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NPtHH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OH)(O)	C(NPtHH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(OH)(O)	115.1275	0.218	2	115.1275	0.048	2	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NReHH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(ORe)(O)	C(NReHH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(ORe)(O)	108.6690	0.341	2	108.6690	0.116	2	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NRuHH)(CCHH)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(ORu)(O)	C(NRuHH)(CCHH)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(ORu)(O)	110.0250	0.000	1	110.0250	0.000	1	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NRuHH)(CCHH)(COO)(H)	C(CCHN)(CHHN)(H)2	C(CCHN)(ORu)(O)	C(NRuHH)(CCHH)(COO)(H)	C(CCHN)(CHHN)(H)2	C(CCHN)(ORu)(O)	107.1390	0.000	1	107.1390	0.000	1	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NRuHH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(ORu)(O)	C(NRuHH)(CCHH)(COO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(ORu)(O)	109.1940	0.458	2	109.1940	0.210	2	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(NZnHH)(CCHH)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OZn)(O)	C(NZnHH)(CCHH)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OZn)(O)	112.5760	3.435	2	112.5760	11.800	2	111.4738	7.571	57	111.3534	5.799	209	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:2:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-2:O-2:	C(CC[6a]CH)(CCHH)(CNO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(NS)(OC)	C(CC[6a]CH)(CCHH)(CNO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(NS)(OC)	109.5900	0.000	1	109.5900	0.000	1	109.5900	0.000	1	112.6943	10.974	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:2:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(NH3)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ONb)(OC)	C(CCHH)(NH3)(COO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(ONb)(OC)	112.3110	0.000	1	112.3110	0.000	1	112.3110	0.000	1	112.6943	10.974	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:2:2:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-2:	C(NCuHH)(CCHH)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OCu)(OH)	C(NCuHH)(CCHH)(COO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(OCu)(OH)	116.1820	0.000	1	116.1820	0.000	1	116.1820	0.000	1	112.6943	10.974	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:Br-1:	C-4:C-4:Br-1:H-1:	C-4:N-3:O-1:	C(CBrCH)(CH3)(CNO)(Br)	C(CBrCC)(CH3)(Br)(H)	C(CBrCC)(NCH)(O)	C(CBrCH)(CH3)(CNO)(Br)	C(CBrCC)(CH3)(Br)(H)	C(CBrCC)(NCH)(O)	113.3640	0.000	1	113.3640	0.000	1	113.3640	0.000	1	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:F-1:	C(CC[6a]HO)(CCHH)(CCF)(H)	C(CC[6a]HH)(CCCH)(H)2	C(CCCH)(CCH)(F)	C(CC[6a]HO)(CCHH)(CCF)(H)	C(CC[6a]HH)(CCCH)(H)2	C(CCCH)(CCH)(F)	112.2240	0.000	1	112.2240	0.000	1	112.2240	0.000	1	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCC)(H)	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCC)(H)	109.4720	0.000	1	109.4720	0.000	1	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(CCH)(H)	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(CCH)(H)	109.1715	0.497	4	109.1715	0.247	4	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CHHO)(H)2	C(CCCH)(CCH)(H)	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CHHO)(H)2	C(CCCH)(CCH)(H)	109.8740	0.093	2	109.8740	0.009	2	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCCN)(CCHH)(CCH)(H)	C(CC[6a]HH)(CCCH)(H)2	C(CCCH)(CCH)(H)	C(CCCN)(CCHH)(CCH)(H)	C(CC[6a]HH)(CCCH)(H)2	C(CCCH)(CCH)(H)	110.9410	0.000	1	110.9410	0.000	1	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCHO)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CHH)(H)	C(CCHH)(CCHO)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CHH)(H)	111.9500	0.143	2	111.9500	0.020	2	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CF3)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CF3)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCH)(H)	117.4110	0.000	1	117.4110	0.000	1	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCC)(H)	109.3330	0.000	1	109.3330	0.000	1	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCH)(H)	109.8310	0.000	1	109.8310	0.000	1	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCHN)(H)2	C(CCCH)(CHH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCHN)(H)2	C(CCCH)(CHH)(H)	110.4710	0.000	1	110.4710	0.000	1	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(CCC)(H)	110.2430	0.000	1	110.2430	0.000	1	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(CCH)(H)	110.8930	0.000	1	110.8930	0.000	1	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CCCH)2(H)2	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)2(H)2	C(CCCH)(CCC)(H)	108.1820	0.730	2	108.1820	0.533	2	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CC[5a]HN)(CCCH)(H)2	C(CCCH)(CHH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CC[5a]HN)(CCCH)(H)2	C(CCCH)(CHH)(H)	110.1310	0.000	1	110.1310	0.000	1	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CC[6]HH)(CCCH)(H)2	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CC[6]HH)(CCCH)(H)2	C(CCCH)(CCC)(H)	110.7542	0.858	4	110.7542	0.737	4	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(H)	C(CC[6a]HN)(CCCH)(H)2	C(CCCH)(CHH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CC[6a]HN)(CCCH)(H)2	C(CCCH)(CHH)(H)	109.4490	0.000	1	109.4490	0.000	1	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CHHO)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CHHO)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCH)(H)	113.6330	4.603	2	113.6330	21.190	2	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CHH)(H)	109.6770	0.643	2	109.6770	0.414	2	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCHH)(CCH)(H)	C(CCCH)2(H)2	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(H)	C(CCCH)2(H)2	C(CCCH)(CHH)(H)	110.5970	0.000	1	110.5970	0.000	1	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]CH)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CHH)(H)	C(CN[5]CH)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CHH)(H)	111.0610	1.045	2	111.0610	1.092	2	110.5558	4.103	31	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:I-1:	C(CCHH)(CH3)(CCI)(H)	C(CCCH)(CCHO)(H)2	C(CCCH)(CHH)(I)	C(CCHH)(CH3)(CCI)(H)	C(CCCH)(CCHO)(H)2	C(CCCH)(CHH)(I)	113.0375	0.539	4	113.0375	0.290	4	113.0375	0.290	4	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCH)(O)	109.8750	0.000	1	109.8750	0.000	1	112.3630	3.280	4	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)2(H)2	C(CCCH)(CCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)2(H)2	C(CCCH)(CCH)(O)	113.3660	0.000	1	113.3660	0.000	1	112.3630	3.280	4	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CC[5]CH)(CCCH)(H)2	C(CCCH)(CCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CC[5]CH)(CCCH)(H)2	C(CCCH)(CCH)(O)	112.2280	0.000	1	112.2280	0.000	1	112.3630	3.280	4	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]ClH)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCH)(O)	C(CC[6a]ClH)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCH)(O)	113.9830	0.000	1	113.9830	0.000	1	112.3630	3.280	4	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CCHN)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NCH)(O)	C(CCHH)(CCHN)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NCH)(O)	109.7610	0.000	1	109.7610	0.000	1	110.1272	5.786	20	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NCH)(O)	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NCH)(O)	104.0670	0.000	1	104.0670	0.000	1	110.1272	5.786	20	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NHH)(O)	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NHH)(O)	108.2405	0.107	2	108.2405	0.011	2	110.1272	5.786	20	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(NCH)(O)	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(NCH)(O)	110.8250	0.000	1	110.8250	0.000	1	110.1272	5.786	20	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NCH)(O)	C(CCHH)(CH3)(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NCH)(O)	112.8167	3.742	3	112.8167	14.005	3	110.1272	5.786	20	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)(CNO)(H)	C(CC[6a]HH)(CCCH)(H)2	C(CCCH)(NCH)(O)	C(CCHH)(CH3)(CNO)(H)	C(CC[6a]HH)(CCCH)(H)2	C(CCCH)(NCH)(O)	110.2040	0.000	1	110.2040	0.000	1	110.1272	5.786	20	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CHHN)(CNO)(H)	C(CCCH)(CHHO)(H)2	C(CCCH)(NCH)(O)	C(CCHH)(CHHN)(CNO)(H)	C(CCCH)(CHHO)(H)2	C(CCCH)(NCH)(O)	110.5240	0.000	1	110.5240	0.000	1	110.1272	5.786	20	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)2(CNO)(H)	C(CCCH)(CC3)(H)2	C(CCCH)(NCH)(O)	C(CCHH)2(CNO)(H)	C(CCCH)(CC3)(H)2	C(CCCH)(NCH)(O)	110.3790	0.601	2	110.3790	0.361	2	110.1272	5.786	20	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)2(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NCH)(O)	C(CCHH)2(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NCH)(O)	108.3220	0.041	2	108.3220	0.002	2	110.1272	5.786	20	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)2(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NHH)(O)	C(CCHH)2(CNO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(NHH)(O)	110.1310	0.000	1	110.1310	0.000	1	110.1272	5.786	20	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)2(CNO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(NHH)(O)	C(CCHH)2(CNO)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(NHH)(O)	108.9520	0.000	1	108.9520	0.000	1	110.1272	5.786	20	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)2(CNO)(H)	C(CCCH)2(H)2	C(CCCH)(NCH)(O)	C(CCHH)2(CNO)(H)	C(CCCH)2(H)2	C(CCCH)(NCH)(O)	111.4365	0.337	4	111.4365	0.114	4	110.1272	5.786	20	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CC3)(CCH)(H)	C(C[5]C[5]2Ti)(CCCH)(H)2	C(CCCH)(CCH)(H)	C(CC[5]HH)(CC3)(CCH)(H)	C(C[5]C[5]2Ti)(CCCH)(H)2	C(CCCH)(CCH)(H)	112.2713	2.480	4	112.2713	6.149	4	111.8518	5.491	5	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)(H)	C(C[5]C[5,6a]N[5]H)(CCCH)(H)2	C(CCCH)(CHH)(H)	C(CC[5]HH)(CH3)(CCH)(H)	C(C[5]C[5,6a]N[5]H)(CCCH)(H)2	C(CCCH)(CHH)(H)	110.1740	0.000	1	110.1740	0.000	1	111.8518	5.491	5	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:O-1:	C(CC[5]HH)(CH3)(CCO)(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C(CCCH)(CCH)(O)	C(CC[5]HH)(CH3)(CCO)(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C(CCCH)(CCH)(O)	113.5750	0.000	1	113.5750	0.000	1	113.5750	0.000	1	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	S-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHN)(CHHS)(CCH)(H)	C(SC[6a]OO)(CCCH)(H)2	C(CCCH)(CHH)(H)	C(CCHN)(CHHS)(CCH)(H)	C(SC[6a]OO)(CCCH)(H)2	C(CCCH)(CHH)(H)	108.2600	0.000	1	108.2600	0.000	1	108.2600	0.000	1	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:H-1:	Si-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CSiHH)(CCCO)(CCH)(H)	C(SiC[6a]CC)(CCCH)(H)2	C(CCCH)(CHH)(H)	C(CSiHH)(CCCO)(CCH)(H)	C(SiC[6a]CC)(CCCH)(H)2	C(CCCH)(CHH)(H)	111.5610	0.000	1	111.5610	0.000	1	111.5610	0.000	1	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:O-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(O)	C(CC[6]HH)(CCCO)(H)2	C(CCCO)(CHH)(H)	C(CCHH)(CH3)(CCH)(O)	C(CC[6]HH)(CCCO)(H)2	C(CCCO)(CHH)(H)	107.8170	0.000	1	107.8170	0.000	1	107.8170	0.000	1	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(NCCH)(CCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(CCH)(H)	C(CCHH)(NCCH)(CCH)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(CCH)(H)	115.0730	0.000	1	115.0730	0.000	1	115.0730	0.000	1	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(NCHH)(CNO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(NCHH)(CNO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCH)(O)	111.4480	0.000	1	111.4480	0.000	1	111.3909	2.631	28	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(NCHH)(CNO)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(NCHH)(CNO)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(NCH)(O)	111.5360	0.000	1	111.5360	0.000	1	111.3909	2.631	28	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(NH3)(CNO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(NH3)(CNO)(H)	C(CCCH)(CCHN)(H)2	C(CCHN)(NCH)(O)	110.8789	1.562	16	110.8789	2.440	16	111.3909	2.631	28	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(NH3)(CNO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(NH3)(CNO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NCH)(O)	112.8826	1.513	5	112.8826	2.290	5	111.3909	2.631	28	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(NH3)(CNO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NHH)(O)	C(CCHH)(NH3)(CNO)(H)	C(CCHH)(CCHN)(H)2	C(CCHN)(NHH)(O)	110.0855	1.694	2	110.0855	2.868	2	111.3909	2.631	28	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(NH3)(CNO)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(NCH)(O)	C(CCHH)(NH3)(CNO)(H)	C(CC[6a]HH)(CCHN)(H)2	C(CCHN)(NCH)(O)	112.4380	0.416	3	112.4380	0.173	3	111.3909	2.631	28	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C(CC[6a]HH)(CC[5]CH)(H)2	C(CC[5]CH)(CHP)(H)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C(CC[6a]HH)(CC[5]CH)(H)2	C(CC[5]CH)(CHP)(H)	110.4590	0.000	1	110.4590	0.000	1	109.9160	0.193	7	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(CC[5]CH)(CCH)(H)	109.4365	0.097	2	109.4365	0.009	2	109.9160	0.193	7	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C(CC[5]CH)(CH3)(H)2	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C(CC[5]CH)(CH3)(H)2	C(CC[5]CH)(CHH)(H)	109.9700	0.577	2	109.9700	0.333	2	109.9160	0.193	7	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[6a]C[5]N[5])(CCHH)(CCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(CC[5]CH)(CCH)(H)	C(C[5]C[6a]C[5]N[5])(CCHH)(CCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(CC[5]CH)(CCH)(H)	110.0700	0.071	2	110.0700	0.005	2	109.9160	0.193	7	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[6]C[6,6a]C[6]C)(CCHH)(CCH)(H)	C(CC[6]CH)(CH3)(H)2	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6a]C[6]C)(CCHH)(CCH)(H)	C(CC[6]CH)(CH3)(H)2	C(CC[6]CH)(CCH)(H)	109.8030	0.000	1	109.8030	0.000	1	109.8030	0.000	1	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6]C[6]2H)(CCHH)(CNO)(H)	C(CC[6]CH)(CH3)(H)2	C(CC[6]CH)(NCH)(O)	C(C[6]C[6]2H)(CCHH)(CNO)(H)	C(CC[6]CH)(CH3)(H)2	C(CC[6]CH)(NCH)(O)	108.3210	0.879	5	108.3210	0.773	5	108.2305	0.668	6	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(C[6]C[6]O[6]H)(CCHH)(CNO)(H)	C(CC[6]CH)(CH3)(H)2	C(CC[6]CH)(NCO)(O)	C(C[6]C[6]O[6]H)(CCHH)(CNO)(H)	C(CC[6]CH)(CH3)(H)2	C(CC[6]CH)(NCO)(O)	107.7780	0.000	1	107.7780	0.000	1	108.2305	0.668	6	110.7969	4.409	113	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:2:	N-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:N-3:O-2:	C(NNiCC)(CCHH)(CNO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(NCH)(ONi)	C(NNiCC)(CCHH)(CNO)(H)	C(CCHN)(CHHS)(H)2	C(CCHN)(NCH)(ONi)	111.2265	5.672	2	111.2265	32.168	2	111.2265	32.168	2	112.7007	22.604	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:2:	S-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:N-2:	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHH)(CCHS)(H)2	C(CCHS)(COO)(NN)	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHH)(CCHS)(H)2	C(CCHS)(COO)(NN)	115.6490	0.000	1	115.6490	0.000	1	115.6490	0.000	1	112.7007	22.604	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)2(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CHH)(COO)	C(CCHH)2(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CHH)(COO)	108.7520	1.028	2	108.7520	1.057	2	110.2498	4.383	14	110.5282	3.642	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)2(CCC)(H)	C(CCCH)(CCHO)(H)2	C(CCCH)(CHH)(COO)	C(CCHH)2(CCC)(H)	C(CCCH)(CCHO)(H)2	C(CCCH)(CHH)(COO)	113.1950	0.000	1	113.1950	0.000	1	110.2498	4.383	14	110.5282	3.642	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)2(CCC)(H)	C(CC[5]HO)(CCCH)(H)2	C(CCCH)(CHH)(COO)	C(CCHH)2(CCC)(H)	C(CC[5]HO)(CCCH)(H)2	C(CCCH)(CHH)(COO)	113.9220	0.000	1	113.9220	0.000	1	110.2498	4.383	14	110.5282	3.642	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CC[3]HO)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CHH)(CNO)	C(CC[3]HO)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CHH)(CNO)	110.9160	0.000	1	110.9160	0.000	1	110.2498	4.383	14	110.5282	3.642	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CC[5,6]CH)(CCHH)(CCC)(H)	C(CC[6]HO)(CCCH)(H)2	C(CCCH)(CCH)(CHH)	C(CC[5,6]CH)(CCHH)(CCC)(H)	C(CC[6]HO)(CCCH)(H)2	C(CCCH)(CCH)(CHH)	109.2910	0.000	1	109.2910	0.000	1	110.2498	4.383	14	110.5282	3.642	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CHH)(COO)	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CHH)(COO)	110.7667	1.029	6	110.7667	1.058	6	110.2498	4.383	14	110.5282	3.642	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CIrCH)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CIrC)(COO)	C(CIrCH)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CIrC)(COO)	107.0345	0.583	2	107.0345	0.340	2	110.2498	4.383	14	110.5282	3.642	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:3:3:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-3:C-3:	C(CC[5]HH)(CCHH)(CCC)(H)	C(C[5]C[5]2H)(CCCH)(H)2	C(CCCH)(CHH)(COO)	C(CC[5]HH)(CCHH)(CCC)(H)	C(C[5]C[5]2H)(CCCH)(H)2	C(CCCH)(CHH)(COO)	111.5025	0.144	4	111.5025	0.021	4	111.5025	0.021	4	110.5282	3.642	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:H-1:	C(CN[5]HH)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHH)(H)	C(CN[5]HH)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHH)(H)	99.3268	0.000	1	99.3268	0.000	1	99.3268	0.000	1	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCCH)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHS)(O)	C(CCCH)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHS)(O)	111.9650	0.000	1	111.9650	0.000	1	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCCO)(CCHH)(CCO)(H)	C(CC[5]HH)(CCCH)(H)2	C(CC[3]HO)(CCCH)(O)	C(CCCO)(CCHH)(CCO)(H)	C(CC[5]HH)(CCCH)(H)2	C(CC[3]HO)(CCCH)(O)	106.6770	0.000	1	106.6770	0.000	1	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CCHO)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHO)(O)	C(CCHH)(CCHO)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHO)(O)	108.0730	0.000	1	108.0730	0.000	1	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCCO)(H)2	C(CCCH)2(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCCO)(H)2	C(CCCH)2(O)	112.5420	0.000	1	112.5420	0.000	1	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCCO)(H)2	C(CC[5]CH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCCO)(H)2	C(CC[5]CH)(CCCH)(O)	112.5920	0.000	1	112.5920	0.000	1	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHH)(O)	109.9771	1.920	8	109.9771	3.688	8	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)2(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)2(O)	110.7490	0.000	1	110.7490	0.000	1	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CC[5]HH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CC[5]HH)(CCCH)(O)	113.3610	0.000	1	113.3610	0.000	1	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CC[5]HO)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CC[5]HO)(CCCH)(O)	112.9465	0.176	2	112.9465	0.031	2	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CC[6]HH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CC[6]HH)(CCCH)(O)	112.0930	0.000	1	112.0930	0.000	1	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CH3)(H)2	C(CC[6]HH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CH3)(H)2	C(CC[6]HH)(CCCH)(O)	112.3680	0.000	1	112.3680	0.000	1	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CH3)(H)2	C(CC[6a]CH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CH3)(H)2	C(CC[6a]CH)(CCCH)(O)	111.7915	0.247	2	111.7915	0.061	2	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CHHN)(H)2	C(CCCH)2(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CHHN)(H)2	C(CCCH)2(O)	111.1595	1.974	2	111.1595	3.895	2	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CCCH)2(H)2	C(CC[6]HH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)2(H)2	C(CC[6]HH)(CCCH)(O)	108.7040	0.000	1	108.7040	0.000	1	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(H)	C(CC[5]HH)(CCCH)(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CC[5]HH)(CCCH)(H)2	C(CCCH)(CCHH)(O)	115.0850	0.000	1	115.0850	0.000	1	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)2(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)2(O)	C(CCHH)2(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)2(O)	110.1240	2.514	2	110.1240	6.323	2	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)2(CCO)(H)	C(CCCH)2(H)2	C(CCCH)(CCCO)(O)	C(CCHH)2(CCO)(H)	C(CCCH)2(H)2	C(CCCH)(CCCO)(O)	108.5220	0.000	2	108.5220	0.000	2	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHH)(O)	C(CC[6a]HN)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHH)(O)	105.8590	0.000	1	105.8590	0.000	1	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHH)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHH)(O)	111.9735	0.290	4	111.9735	0.084	4	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHO)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHO)(O)	109.9580	0.000	1	109.9580	0.000	1	110.7664	4.724	35	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:O-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CN[5]HH)(CCCH)(H)(O)	C(CCCH)(CH3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CN[5]HH)(CCCH)(H)(O)	C(CCCH)(CH3)(O)	112.0850	1.583	2	112.0850	2.504	2	112.0850	2.504	2	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2O)(CCHH)(CCO)(H)	C(CC[5]CH)(CCHH)(H)2	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2O)(CCHH)(CCO)(H)	C(CC[5]CH)(CCHH)(H)2	C(CC[5]CH)(CCHH)(O)	109.3690	0.000	1	109.3690	0.000	1	109.3690	0.000	1	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(C[6]C[5a,6]N[6]H)(CCHH)(CCO)(H)	C(CC[6]CH)(CCHH)(H)2	C(CC[6]CH)(CCHH)(O)	C(C[6]C[5a,6]N[6]H)(CCHH)(CCO)(H)	C(CC[6]CH)(CCHH)(H)2	C(CC[6]CH)(CCHH)(O)	107.0500	0.000	1	107.0500	0.000	1	110.4078	11.802	6	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(CCO)(H)	C(CC[6]CH)(CCHH)(H)2	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6,6a]C[6]H)(CCHH)(CCO)(H)	C(CC[6]CH)(CCHH)(H)2	C(CC[6]CH)(CCHH)(O)	111.8340	4.214	3	111.8340	17.761	3	110.4078	11.802	6	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(C[6]C[6]O[6]H)(CCHH)(CCO)(H)	C(CC[6]CH)(CH3)(H)2	C(CC[6]CH)(CCCH)(O)	C(C[6]C[6]O[6]H)(CCHH)(CCO)(H)	C(CC[6]CH)(CH3)(H)2	C(CC[6]CH)(CCCH)(O)	109.9475	2.385	2	109.9475	5.689	2	110.4078	11.802	6	110.4919	8.086	45	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:2:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:N-2:	C(CCHH)(CHHN)(CCN)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(CCHH)(NO)	C(CCHH)(CHHN)(CCN)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(CCHH)(NO)	111.9920	0.000	1	111.9920	0.000	1	111.9920	0.000	1	113.8900	7.205	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:2:	S-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:N-2:	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHH)(CCHS)(H)2	C(CCHH)(CCHS)(NO)	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHH)(CCHS)(H)2	C(CCHH)(CCHS)(NO)	115.7880	0.000	1	115.7880	0.000	1	115.7880	0.000	1	113.8900	7.205	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCCH)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CC[6a]CH)(CCCH)(CHH)	C(CCCH)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CC[6a]CH)(CCCH)(CHH)	112.6520	0.141	2	112.6520	0.020	2	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCHN)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHH)(CHS)	C(CCHH)(CCHN)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHH)(CHS)	114.6670	1.062	2	114.6670	1.128	2	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CH3)(CHH)	C(CCHH)(CH3)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CH3)(CHH)	113.1030	0.981	2	113.1030	0.963	2	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)(H)	C(CCCH)(CCHO)(H)2	C(CCCH)(CH3)(CHH)	C(CCHH)(CH3)(CCC)(H)	C(CCCH)(CCHO)(H)2	C(CCCH)(CH3)(CHH)	110.3410	0.000	1	110.3410	0.000	1	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)(H)	C(CC[5a]HN)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CCHH)(CH3)(CCC)(H)	C(CC[5a]HN)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	114.5250	0.000	1	114.5250	0.000	1	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)2(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHO)(CCH)	C(CCHH)2(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CCHO)(CCH)	115.2790	0.000	1	115.2790	0.000	1	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)2(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CH3)(CHH)	C(CCHH)2(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CH3)(CHH)	119.2610	0.000	1	119.2610	0.000	1	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)2(CCC)(H)	C(CCCH)(CCHO)(H)2	C(CCCH)(CH3)(CHH)	C(CCHH)2(CCC)(H)	C(CCCH)(CCHO)(H)2	C(CCCH)(CH3)(CHH)	110.5580	0.000	1	110.5580	0.000	1	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)2(CCC)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(CH3)(CHH)	C(CCHH)2(CCC)(H)	C(CCCH)(CH3)(H)2	C(CCCH)(CH3)(CHH)	112.6290	1.164	2	112.6290	1.355	2	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)2(CCC)(H)	C(CC[3,5]HH)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CCHH)2(CCC)(H)	C(CC[3,5]HH)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	111.8770	0.000	1	111.8770	0.000	1	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)2(CCC)(H)	C(CC[5]HH)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CCHH)2(CCC)(H)	C(CC[5]HH)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	111.7230	0.000	1	111.7230	0.000	1	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[3,5]HH)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[3,5]HH)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CH3)(CHH)	111.3950	2.041	3	111.3950	4.166	3	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(H)2	C(CCCH)(CH3)(CHH)	112.9740	0.000	1	112.9740	0.000	1	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HO)(CCHH)(CCC)(H)	C(CC[5]HH)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5]HO)(CCHH)(CCC)(H)	C(CC[5]HH)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	109.4900	0.000	1	109.4900	0.000	1	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5a]HH)(CCHH)(CCC)(H)	C(CC[3,5]HH)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCHH)(CCC)(H)	C(CC[3,5]HH)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	112.4300	0.000	1	112.4300	0.000	1	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5a]HH)(CCHH)(CCC)(H)	C(CC[5]HH)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCHH)(CCC)(H)	C(CC[5]HH)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	111.5380	0.000	1	111.5380	0.000	1	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5a]HH)(CCHH)(CCC)(H)	C(CC[5]HO)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCHH)(CCC)(H)	C(CC[5]HO)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	113.1907	2.167	3	113.1907	4.694	3	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5a]HO)(CCHH)(CCC)(H)	C(CC[5,5]HH)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5a]HO)(CCHH)(CCC)(H)	C(CC[5,5]HH)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	110.5840	0.000	1	110.5840	0.000	1	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5a]HO)(CCHH)(CCC)(H)	C(CC[5]HO)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5a]HO)(CCHH)(CCC)(H)	C(CC[5]HO)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	109.9155	0.598	4	109.9155	0.358	4	112.3367	4.976	30	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	S-4:C-4:C-3:	C(CCHH)(CH3)(CCS)(H)	C(CCCH)(CCHH)(H)2	C(SC[6a]OO)(CCCH)(CCH)	C(CCHH)(CH3)(CCS)(H)	C(CCCH)(CCHH)(H)2	C(SC[6a]OO)(CCCH)(CCH)	112.3910	0.946	2	112.3910	0.895	2	111.8260	0.503	7	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	S-4:C-4:C-3:	C(CCHH)(CH3)(CCS)(H)	C(CCCH)(CCHO)(H)2	C(SC[6a]OO)(CCCH)(CCH)	C(CCHH)(CH3)(CCS)(H)	C(CCCH)(CCHO)(H)2	C(SC[6a]OO)(CCCH)(CCH)	111.6000	0.554	5	111.6000	0.307	5	111.8260	0.503	7	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C[3,5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[3,5]HH)(CCHH)(CCC)(H)	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[3,5]HH)(CCHH)(CCC)(H)	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C(CCCH)(CH3)(CHH)	109.9597	1.339	3	109.9597	1.792	3	109.9597	1.792	3	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCHH)(CCC)(H)	C(C[5]C[5]2H)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5]HH)(CCHH)(CCC)(H)	C(C[5]C[5]2H)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	109.2990	0.000	1	109.2990	0.000	1	113.6700	6.812	5	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CH3)(CCC)(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C(CCCH)(CCHH)(CCH)	C(CC[5]HH)(CH3)(CCC)(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C(CCCH)(CCHH)(CCH)	114.7627	1.059	4	114.7627	1.122	4	113.6700	6.812	5	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	C[6,6]-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6,6]HH)(CCHH)(CCC)(H)	C(C[6,6]C[6,6]C[6]2)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	C(CC[6,6]HH)(CCHH)(CCC)(H)	C(C[6,6]C[6,6]C[6]2)(CCCH)(H)2	C(CCCH)(CH3)(CHH)	114.0800	0.000	1	114.0800	0.000	1	114.0800	0.000	1	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:H-1:	S-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[3]HO)(CHHS)(CCC)(H)	C(SC[6a]OO)(CCCH)(H)2	C(CCCH)(CHHO)(CHH)	C(CC[3]HO)(CHHS)(CCC)(H)	C(SC[6a]OO)(CCCH)(H)2	C(CCCH)(CHHO)(CHH)	110.2890	0.327	2	110.2890	0.107	2	110.2890	0.107	2	112.2035	4.607	48	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	N-2:C-4:O-1:	C(CC[6a]2H)(CCHO)(CNO)(H)	C(CCCH)(CH3)(OS)(H)	C(NC[6a])(CCCH)(O)	C(CC[6a]2H)(CCHO)(CNO)(H)	C(CCCH)(CH3)(OS)(H)	C(NC[6a])(CCCH)(O)	110.5625	0.654	2	110.5625	0.428	2	110.5625	0.428	2	110.5625	0.428	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHO)(OH)(H)	C(CC[6a]H)(CCCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHO)(OH)(H)	C(CC[6a]H)(CCCH)(H)	112.6460	0.000	1	112.6460	0.000	1	112.6460	0.000	1	111.0106	6.224	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	N-3:C-4:O-1:	C(CCHO)(CCHS)(CNO)(H)	C(CCCH)(CH3)(OH)(H)	C(NC[6a]H)(CCCH)(O)	C(CCHO)(CCHS)(CNO)(H)	C(CCCH)(CH3)(OH)(H)	C(NC[6a]H)(CCCH)(O)	110.2990	0.000	1	110.2990	0.000	1	110.0334	4.832	5	111.0106	6.224	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	N-3:C-4:O-1:	C(CCHO)(CH3)(CNO)(H)	C(CN[5]HH)(CCCH)(OH)(H)	C(NC[6a]H)(CCCH)(O)	C(CCHO)(CH3)(CNO)(H)	C(CN[5]HH)(CCCH)(OH)(H)	C(NC[6a]H)(CCCH)(O)	107.5100	0.000	1	107.5100	0.000	1	110.0334	4.832	5	111.0106	6.224	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	N-3:C-4:O-1:	C(CC[6a]2H)(CCHO)(CNO)(H)	C(CCCH)(CH3)(OH)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]2H)(CCHO)(CNO)(H)	C(CCCH)(CH3)(OH)(H)	C(NC[6a]H)(CCCH)(O)	108.5860	0.000	1	108.5860	0.000	1	110.0334	4.832	5	111.0106	6.224	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	N-3:C-4:O-1:	C(CC[6a]C[6]H)(CCHO)(CNO)(H)	C(CCCH)(CH3)(OH)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]C[6]H)(CCHO)(CNO)(H)	C(CCCH)(CH3)(OH)(H)	C(NC[6a]H)(CCCH)(O)	110.4840	0.000	1	110.4840	0.000	1	110.0334	4.832	5	111.0106	6.224	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	N-3:C-4:O-1:	C(CC[6a]HS)(CCHO)(CNO)(H)	C(CCCH)(CH3)(OH)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HS)(CCHO)(CNO)(H)	C(CCCH)(CH3)(OH)(H)	C(NC[6a]H)(CCCH)(O)	113.2880	0.000	1	113.2880	0.000	1	110.0334	4.832	5	111.0106	6.224	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	3:4:1:	C-4:N-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(NCHH)(CCH)(H)	C(CCHN)(CCHO)(OH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHO)(NCHH)(CCH)(H)	C(CCHN)(CCHO)(OH)(H)	C(CC[6a]H)(CCHN)(H)	114.2610	0.000	1	114.2610	0.000	1	114.2610	0.000	1	111.0106	6.224	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	3:4:4:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-3:C-4:C-4:	C(CCCH)(CCHO)(CCC)(H)	C(CCCH)(CCHH)(OH)(H)	C(CC[5]H)(CCCH)(CH3)	C(CCCH)(CCHO)(CCC)(H)	C(CCCH)(CCHH)(OH)(H)	C(CC[5]H)(CCCH)(CH3)	110.1270	0.000	1	110.1270	0.000	1	110.1270	0.000	1	110.1270	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:C-4:N-2:H-1:	C-4:O-1:O-1:	C(CCHN)(CH3)(COO)(H)	C(CCCH)2(NC)(H)	C(CCCH)(O)2	C(CCHN)(CH3)(COO)(H)	C(CCCH)2(NC)(H)	C(CCCH)(O)2	110.7680	0.000	1	110.7680	0.000	1	110.7680	0.000	1	111.7150	1.478	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-1:O-1:	C(CCHO)(NH3)(COO)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(O)2	C(CCHO)(NH3)(COO)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(O)2	111.7784	1.256	20	111.7784	1.576	20	111.7600	1.505	21	111.7150	1.478	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-1:O-1:	C(CCHO)(NH3)(COO)(H)	C(CC[6]HH)(CCHN)(OC)(H)	C(CCHN)(O)2	C(CCHO)(NH3)(COO)(H)	C(CC[6]HH)(CCHN)(OC)(H)	C(CCHN)(O)2	111.3920	0.000	1	111.3920	0.000	1	111.7600	1.505	21	111.7150	1.478	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:Br-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)(COO)(Br)	C(CBrCC)(CCCH)(OC)(H)	C(CBrCC)(OC)(O)	C(CCHO)(CH3)(COO)(Br)	C(CBrCC)(CCCH)(OC)(H)	C(CBrCC)(OC)(O)	108.5910	0.000	1	108.5910	0.000	1	108.5910	0.000	1	111.0934	4.132	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:F-1:	C-4:C-4:S-2:S-1:	C-4:O-2:O-1:	C(CCHH)(CCSS)(COO)(F)	C(CCCF)(CH3)(SC)(S)	C(CCCF)(OC)(O)	C(CCHH)(CCSS)(COO)(F)	C(CCCF)(CH3)(SC)(S)	C(CCCF)(OC)(O)	109.4650	0.000	1	109.4650	0.000	1	109.4650	0.000	1	111.0934	4.132	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHH)(CCHO)(COO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(OH)(O)	C(CCHH)(CCHO)(COO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(OH)(O)	108.7173	1.841	4	108.7173	3.389	4	110.9454	5.584	11	111.0934	4.132	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)(COO)(H)	C(CCCH)(CC3)(OH)(H)	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	C(CCCH)(CC3)(OH)(H)	C(CCCH)(OC)(O)	111.8180	0.000	1	111.8180	0.000	1	110.9454	5.584	11	111.0934	4.132	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)(COO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(OC)(O)	114.9970	0.000	1	114.9970	0.000	1	110.9454	5.584	11	111.0934	4.132	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)(COO)(H)	C(CCCH)2(OC)(H)	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	C(CCCH)2(OC)(H)	C(CCCH)(OC)(O)	112.0607	1.257	3	112.0607	1.580	3	110.9454	5.584	11	111.0934	4.132	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)(COO)(H)	C(CCCH)2(OSi)(H)	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	C(CCCH)2(OSi)(H)	C(CCCH)(OC)(O)	110.3890	0.000	1	110.3890	0.000	1	110.9454	5.584	11	111.0934	4.132	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)(COO)(H)	C(CC[5]HO)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	C(CC[5]HO)(CCCH)(OH)(H)	C(CCCH)(OC)(O)	112.1440	0.000	1	112.1440	0.000	1	110.9454	5.584	11	111.0934	4.132	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:C-2:H-1:	C(CC[6]HO)(CH3)(CCH)(H)	C(C[6]C[3,6]C[6]H)(CCCH)(OSi)(H)	C(CCCH)(CC)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(C[6]C[3,6]C[6]H)(CCCH)(OSi)(H)	C(CCCH)(CC)(H)	113.4990	0.000	1	113.4990	0.000	1	113.4990	0.000	1	111.0934	4.132	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(NH3)(COO)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(OH)(O)	C(CCHO)(NH3)(COO)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(OH)(O)	111.9325	1.606	8	111.9325	2.579	8	111.4194	3.200	10	111.0934	4.132	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(NH3)(COO)(H)	C(CCHN)(CH3)(OP)(H)	C(CCHN)(OH)(O)	C(CCHO)(NH3)(COO)(H)	C(CCHN)(CH3)(OP)(H)	C(CCHN)(OH)(O)	109.3670	0.462	2	109.3670	0.214	2	111.4194	3.200	10	111.0934	4.132	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(NCuHH)(CCHO)(COO)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(OCu)(O)	C(NCuHH)(CCHO)(COO)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(OCu)(O)	111.1405	1.627	2	111.1405	2.647	2	111.1405	2.647	2	111.0934	4.132	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:N-2:H-1:	C-4:C-3:H-1:	C(CCHN)(CHHS)(CCH)(H)	C(CCCH)(CCHH)(NN)(H)	C(CCCH)(CHH)(H)	C(CCHN)(CHHS)(CCH)(H)	C(CCCH)(CCHH)(NN)(H)	C(CCCH)(CHH)(H)	112.5390	0.000	1	112.5390	0.000	1	112.5390	0.000	1	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)(CCH)(H)	108.5450	0.988	3	108.5450	0.976	3	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)(CHH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)(CHH)(H)	109.5610	0.000	1	109.5610	0.000	1	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(CCH)(H)	112.7780	0.000	1	112.7780	0.000	1	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHO)(OC)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHO)(OC)(H)	C(CCCH)(CCH)(H)	114.4740	0.023	2	114.4740	0.001	2	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHO)(OH)(H)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CCHO)(OH)(H)	C(CCCH)(CCC)(H)	109.7755	0.957	4	109.7755	0.917	4	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CH3)(OC)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CH3)(OC)(H)	C(CCCH)(CCH)(H)	110.1020	0.000	1	110.1020	0.000	1	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CHHO)(OC)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)(CHHO)(OC)(H)	C(CCCH)(CCH)(H)	112.0980	0.232	2	112.0980	0.054	2	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)2(OC)(H)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)2(OC)(H)	C(CCCH)(CCC)(H)	110.4290	0.000	1	110.4290	0.000	1	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)2(OH)(H)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)2(OH)(H)	C(CCCH)(CCC)(H)	112.2540	0.000	1	112.2540	0.000	1	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)2(OH)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)2(OH)(H)	C(CCCH)(CCH)(H)	111.9056	3.267	11	111.9056	10.671	11	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)2(OH)(H)	C(CCCH)(CHH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)2(OH)(H)	C(CCCH)(CHH)(H)	111.4020	0.468	2	111.4020	0.219	2	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CC[5]CH)(CCCH)(OC)(H)	C(CCCH)(CHH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CC[5]CH)(CCCH)(OC)(H)	C(CCCH)(CHH)(H)	110.3060	0.000	1	110.3060	0.000	1	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CC[5]CH)(CCCH)(OH)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CC[5]CH)(CCCH)(OH)(H)	C(CCCH)(CCH)(H)	111.2370	0.000	1	111.2370	0.000	1	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CC[5]CH)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CC[5]CH)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	110.5920	0.000	1	110.5920	0.000	1	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CC[6]CH)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CC[6]CH)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	110.1060	0.000	1	110.1060	0.000	1	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CC[6a]HO)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CC[6a]HO)(CCCH)(OH)(H)	C(CCCH)(CHH)(H)	113.2740	0.000	1	113.2740	0.000	1	111.2437	5.583	34	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)(CCH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)(CCH)(O)	107.5100	0.000	1	107.5100	0.000	1	108.5273	0.777	3	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(CCH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(CCH)(O)	109.0360	0.049	2	109.0360	0.002	2	108.5273	0.777	3	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(NCH)(O)	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(NCH)(O)	107.6050	0.000	1	107.6050	0.000	1	108.7426	3.071	7	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(NHH)(O)	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(NHH)(O)	108.5450	0.843	2	108.5450	0.710	2	108.7426	3.071	7	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(CHHO)(OC)(H)	C(CCCH)(NCH)(O)	C(CCHH)(CCHO)(CNO)(H)	C(CCCH)(CHHO)(OC)(H)	C(CCCH)(NCH)(O)	110.8680	0.000	1	110.8680	0.000	1	108.7426	3.071	7	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CH3)(CNO)(H)	C(CCCH)(CCHN)(OH)(H)	C(CCCH)(NCH)(O)	C(CCHO)(CH3)(CNO)(H)	C(CCCH)(CCHN)(OH)(H)	C(CCCH)(NCH)(O)	105.7680	0.000	1	105.7680	0.000	1	108.7426	3.071	7	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CCHO)(CNO)(H)	C(CCCH)(CH3)(OH)(H)	C(CCCH)(NCH)(O)	C(CC[6a]HN)(CCHO)(CNO)(H)	C(CCCH)(CH3)(OH)(H)	C(CCCH)(NCH)(O)	109.9335	0.373	2	109.9335	0.139	2	108.7426	3.071	7	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[5]HO)(CF3)(CCH)(H)	C(C[5]C[5]O[5]H)(CCCH)(OC)(H)	C(CCCH)(CHH)(H)	C(CC[5]HO)(CF3)(CCH)(H)	C(C[5]C[5]O[5]H)(CCCH)(OC)(H)	C(CCCH)(CHH)(H)	113.5170	0.000	1	113.5170	0.000	1	114.3099	10.807	9	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[5]HO)(CH3)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(OC)(H)	C(CCCH)(CCH)(H)	C(CC[5]HO)(CH3)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(OC)(H)	C(CCCH)(CCH)(H)	114.4090	3.500	8	114.4090	12.249	8	114.3099	10.807	9	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CC[5]HO)(CH3)(CNO)(H)	C(C[5]C[5]N[5]H)(CCCH)(OC)(H)	C(CCCH)(NCH)(O)	C(CC[5]HO)(CH3)(CNO)(H)	C(C[5]C[5]N[5]H)(CCCH)(OC)(H)	C(CCCH)(NCH)(O)	111.1770	0.000	1	111.1770	0.000	1	111.1770	0.000	1	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CCCH)(CCH)(H)	C(C[6]C[6]2H)(CCCH)(OC)(H)	C(CCCH)(CHH)(H)	C(CC[6]HO)(CCCH)(CCH)(H)	C(C[6]C[6]2H)(CCCH)(OC)(H)	C(CCCH)(CHH)(H)	111.2120	0.000	1	111.2120	0.000	1	114.2358	3.118	6	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CH3)(CCH)(H)	C(C[6]C[6]2H)(CCCH)(OC)(H)	C(CCCH)(CHH)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(C[6]C[6]2H)(CCCH)(OC)(H)	C(CCCH)(CHH)(H)	113.1490	0.000	1	113.1490	0.000	1	114.2358	3.118	6	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CH3)(CCH)(H)	C(C[6]C[6]2H)(CCCH)(OH)(H)	C(CCCH)(CHN)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(C[6]C[6]2H)(CCCH)(OH)(H)	C(CCCH)(CHN)(H)	115.2635	0.589	4	115.2635	0.347	4	114.2358	3.118	6	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(NH3)(CNO)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(NCH)(O)	C(CCHO)(NH3)(CNO)(H)	C(CCHN)(CH3)(OH)(H)	C(CCHN)(NCH)(O)	111.4090	0.000	1	111.4090	0.000	1	111.4090	0.000	1	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CCHO)(CCH)(H)	C(CC[6]CH)(CCCH)(OC)(H)	C(CC[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCHO)(CCH)(H)	C(CC[6]CH)(CCCH)(OC)(H)	C(CC[6]CH)(CCH)(H)	110.1050	0.000	1	110.1050	0.000	1	110.5845	0.460	2	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(CCHO)(CCH)(H)	C(CC[6]CH)(CHHO)(OH)(H)	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCHO)(CCH)(H)	C(CC[6]CH)(CHHO)(OH)(H)	C(CC[6]CH)(CHH)(H)	111.0640	0.000	1	111.0640	0.000	1	110.5845	0.460	2	111.5557	8.053	64	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:3:3:	C-4:C-4:C-3:H-1:	C[3]-4:C-4:O-2:H-1:	C-4:C-3:C-3:	C(CC[3]HO)(CCHH)(CCC)(H)	C(C[3]C[3]O[3]H)(CCCH)(OH)(H)	C(CCCH)(CHH)(CNO)	C(CC[3]HO)(CCHH)(CCC)(H)	C(C[3]C[3]O[3]H)(CCCH)(OH)(H)	C(CCCH)(CHH)(CNO)	112.3380	0.000	1	112.3380	0.000	1	112.3380	0.000	1	112.3380	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:H-1:	C(CCHO)(CH3)(CCH)(H)	C(CCCH)2(OSi)(H)	C(CCCH)2(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)2(OSi)(H)	C(CCCH)2(H)	114.4870	0.000	1	114.4870	0.000	1	114.4870	0.000	1	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHH)(CCHO)(CCO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(CCHO)(O)	C(CCHH)(CCHO)(CCO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)(CCHO)(O)	107.4690	0.000	1	107.4690	0.000	1	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCCO)(OH)(H)	C(CCCH)2(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCCO)(OH)(H)	C(CCCH)2(O)	109.3220	0.000	1	109.3220	0.000	1	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)(CH3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)(CH3)(O)	109.7100	0.000	1	109.7100	0.000	1	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)2(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)2(O)	108.4410	0.000	1	108.4410	0.000	1	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(OC)(H)	C(CC[4]HO)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(OC)(H)	C(CC[4]HO)(CCCH)(O)	114.8600	0.648	2	114.8600	0.420	2	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)2(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHH)(OH)(H)	C(CCCH)2(O)	114.5970	0.000	1	114.5970	0.000	1	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHN)(OC)(H)	C(CCCH)(CH3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHN)(OC)(H)	C(CCCH)(CH3)(O)	110.6855	1.125	2	110.6855	1.266	2	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHN)(OH)(H)	C(CCCH)(CH3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHN)(OH)(H)	C(CCCH)(CH3)(O)	111.7180	0.228	2	111.7180	0.052	2	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHO)(OC)(H)	C(CCCH)2(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)(CCHO)(OC)(H)	C(CCCH)2(O)	113.0120	0.000	1	113.0120	0.000	1	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)2(OC)(H)	C(CCCH)(CC3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)2(OC)(H)	C(CCCH)(CC3)(O)	110.9680	0.000	1	110.9680	0.000	1	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)2(OH)(H)	C(CCCH)(CC3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)2(OH)(H)	C(CCCH)(CC3)(O)	109.8723	1.643	9	109.8723	2.700	9	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CCCH)2(OH)(H)	C(CCCH)(CCHH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)2(OH)(H)	C(CCCH)(CCHH)(O)	108.0610	0.000	1	108.0610	0.000	1	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CC[5]HO)(CCCH)(OH)(H)	C(CCCH)(CCHH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CC[5]HO)(CCCH)(OH)(H)	C(CCCH)(CCHH)(O)	108.4600	0.000	1	108.4600	0.000	1	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)(CCO)(H)	C(CC[6]CH)(CCCH)(OH)(H)	C(CC[6]CH)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CC[6]CH)(CCCH)(OH)(H)	C(CC[6]CH)(CCCH)(O)	109.6580	1.352	2	109.6580	1.828	2	110.4898	4.802	26	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[3]-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[3]HO)(CHHO)(CCO)(H)	C(C[3]C[3]O[3]C)(CCCH)(OH)(H)	C(CCCH)2(O)	C(CC[3]HO)(CHHO)(CCO)(H)	C(C[3]C[3]O[3]C)(CCCH)(OH)(H)	C(CCCH)2(O)	111.0150	0.000	1	111.0150	0.000	1	111.0150	0.000	1	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	C(C[6]C[6]2H)(CCCH)(OH)(H)	C(CCCH)(CCHH)(O)	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	C(C[6]C[6]2H)(CCCH)(OH)(H)	C(CCCH)(CCHH)(O)	109.0460	0.000	1	109.0460	0.000	1	109.0460	0.000	1	110.5959	4.931	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)(CCHO)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)(CCHO)(CHH)	115.6650	0.000	1	115.6650	0.000	1	111.8727	9.378	4	112.1065	5.079	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CHHO)(OC)(H)	C(CCCH)(CH3)(CCH)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CHHO)(OC)(H)	C(CCCH)(CH3)(CCH)	111.6040	0.000	1	111.6040	0.000	1	111.8727	9.378	4	112.1065	5.079	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CH3)(CCC)(H)	C(CCCH)2(OH)(H)	C(CCCH)(CH3)(CCH)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)2(OH)(H)	C(CCCH)(CH3)(CCH)	112.0440	0.000	1	112.0440	0.000	1	111.8727	9.378	4	112.1065	5.079	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CH3)(CCC)(H)	C(CC[6a]CH)(CCCH)(OSi)(H)	C(CCCH)(CH3)(CCH)	C(CCHO)(CH3)(CCC)(H)	C(CC[6a]CH)(CCCH)(OSi)(H)	C(CCCH)(CH3)(CCH)	108.1780	0.000	1	108.1780	0.000	1	111.8727	9.378	4	112.1065	5.079	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	S-4:C-4:C-3:	C(CCCH)(CCHO)(CCS)(H)	C(CCCH)2(OH)(H)	C(SC[6a]OO)(CCCH)(CCH)	C(CCCH)(CCHO)(CCS)(H)	C(CCCH)2(OH)(H)	C(SC[6a]OO)(CCCH)(CCH)	107.0660	0.000	1	107.0660	0.000	1	112.1424	5.318	10	112.1065	5.079	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	S-4:C-4:C-3:	C(CCHO)(CH3)(CCS)(H)	C(CCCH)(CCHH)(OH)(H)	C(SC[6a]OO)(CCCH)(CCH)	C(CCHO)(CH3)(CCS)(H)	C(CCCH)(CCHH)(OH)(H)	C(SC[6a]OO)(CCCH)(CCH)	113.9160	0.000	1	113.9160	0.000	1	112.1424	5.318	10	112.1065	5.079	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	S-4:C-4:C-3:	C(CCHO)(CH3)(CCS)(H)	C(CCCH)2(OC)(H)	C(SC[6a]OO)(CCCH)(CCH)	C(CCHO)(CH3)(CCS)(H)	C(CCCH)2(OC)(H)	C(SC[6a]OO)(CCCH)(CCH)	110.0260	0.000	1	110.0260	0.000	1	112.1424	5.318	10	112.1065	5.079	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	S-4:C-4:C-3:	C(CCHO)(CH3)(CCS)(H)	C(CCCH)2(OH)(H)	C(SC[6a]OO)(CCCH)(CCH)	C(CCHO)(CH3)(CCS)(H)	C(CCCH)2(OH)(H)	C(SC[6a]OO)(CCCH)(CCH)	113.7555	1.092	4	113.7555	1.193	4	112.1424	5.318	10	112.1065	5.079	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	S-4:C-4:C-3:	C(CCHO)(CH3)(CCS)(H)	C(CCCH)2(OSi)(H)	C(SC[6a]OO)(CCCH)(CCH)	C(CCHO)(CH3)(CCS)(H)	C(CCCH)2(OSi)(H)	C(SC[6a]OO)(CCCH)(CCH)	111.7980	0.249	3	111.7980	0.062	3	112.1424	5.318	10	112.1065	5.079	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C[3]-4:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CC[3]HO)(CHHS)(CCC)(H)	C(C[3]C[3]O[3]H)(CCCH)(OSi)(H)	C(CCCH)(CHHO)(CHH)	C(CC[3]HO)(CHHS)(CCC)(H)	C(C[3]C[3]O[3]H)(CCCH)(OSi)(H)	C(CCCH)(CHHO)(CHH)	113.1975	0.268	2	113.1975	0.072	2	113.1975	0.072	2	112.1065	5.079	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:2:1:	4:4:3:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CC[5]HO)(CCHH)(CCC)(H)	C(C[5]C[5]2C)(CCCH)(OH)(H)	C(CCCH)(CH3)(CHH)	C(CC[5]HO)(CCHH)(CCC)(H)	C(C[5]C[5]2C)(CCCH)(OH)(H)	C(CCCH)(CH3)(CHH)	110.5000	0.000	1	110.5000	0.000	1	110.5000	0.000	1	112.1065	5.079	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C(CCCH)(CCHO)(CCH)(H)	C(CCCH)(CCHO)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CCCH)(CCHO)(CCH)(H)	C(CCCH)(CCHO)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	112.4285	0.207	2	112.4285	0.043	2	111.8450	0.906	4	110.9751	3.256	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C(CCCH)(CH3)(CCH)(H)	C(CB[5]HH)(CCCH)(CHO)(H)	C(CC[6a]H)(CCCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CB[5]HH)(CCCH)(CHO)(H)	C(CC[6a]H)(CCCH)(H)	112.0720	0.000	1	112.0720	0.000	1	111.8450	0.906	4	110.9751	3.256	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C(CN[5]HH)(CCCH)(CCH)(H)	C(CC[6a]HH)(CCCH)(CNO)(H)	C(CC[6a]H)(CCCH)(H)	C(CN[5]HH)(CCCH)(CCH)(H)	C(CC[6a]HH)(CCCH)(CNO)(H)	C(CC[6a]H)(CCCH)(H)	110.4510	0.000	1	110.4510	0.000	1	111.8450	0.906	4	110.9751	3.256	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CCCH)(CNO)(H)	C(CN[5]HH)(CCCH)(CCH)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HH)(CCCH)(CNO)(H)	C(CN[5]HH)(CCCH)(CCH)(H)	C(NC[6a]H)(CCCH)(O)	107.2880	0.000	1	107.2880	0.000	1	107.2880	0.000	1	110.9751	3.256	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	N-3:C-4:S-1:	C(CCCH)(CH3)(CNS)(H)	C(CCCH)(CH3)(CCH)(H)	C(NC[6a]C)(CCCH)(S)	C(CCCH)(CH3)(CNS)(H)	C(CCCH)(CH3)(CCH)(H)	C(NC[6a]C)(CCCH)(S)	110.7840	0.000	1	110.7840	0.000	1	110.7840	0.000	1	110.9751	3.256	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:C-4:O-1:	C(CCHN)(CH3)(CNO)(H)	C(CCCH)(CCHH)(NOO)(H)	C(NC[6a]C)(CCCH)(O)	C(CCHN)(CH3)(CNO)(H)	C(CCCH)(CCHH)(NOO)(H)	C(NC[6a]C)(CCCH)(O)	111.3740	0.000	1	111.3740	0.000	1	111.3740	0.000	1	110.9751	3.256	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:H-1:O-1:	C(CB[5]HH)(CCCH)(CHO)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(H)(O)	C(CB[5]HH)(CCCH)(CHO)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(H)(O)	111.8970	0.000	1	111.8970	0.000	1	111.8970	0.000	1	110.9673	6.963	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C(CCCH)(CC3)(COO)(H)	C(CCCH)(CC3)(COO)(H)	C(CCCH)(O)2	C(CCCH)(CC3)(COO)(H)	C(CCCH)(CC3)(COO)(H)	C(CCCH)(O)2	114.3770	0.475	2	114.3770	0.226	2	110.8123	8.154	6	110.9673	6.963	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-1:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(O)2	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(O)2	109.0300	0.899	4	109.0300	0.808	4	110.8123	8.154	6	110.9673	6.963	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:N-2:O-1:	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(NC)(O)	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(NC)(O)	110.0340	0.000	1	110.0340	0.000	1	110.0340	0.000	1	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CC3)(COO)(H)	C(CCCH)(CC3)(COO)(H)	C(CCCH)(OCa)(O)	C(CCCH)(CC3)(COO)(H)	C(CCCH)(CC3)(COO)(H)	C(CCCH)(OCa)(O)	115.7450	0.000	1	115.7450	0.000	1	111.5547	9.836	14	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CC3)(COO)(H)	C(CCCH)(CC3)(COO)(H)	C(CCCH)(OH)(O)	C(CCCH)(CC3)(COO)(H)	C(CCCH)(CC3)(COO)(H)	C(CCCH)(OH)(O)	114.9863	1.619	3	114.9863	2.621	3	111.5547	9.836	14	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(OC)(O)	109.4960	0.000	1	109.4960	0.000	1	111.5547	9.836	14	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(OCu)(O)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(OCu)(O)	112.0400	0.000	1	112.0400	0.000	1	111.5547	9.836	14	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(OH)(O)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(OH)(O)	110.1046	2.675	7	110.1046	7.155	7	111.5547	9.836	14	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHN)(COO)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CCCH)(OH)(O)	C(CCCH)(CCHN)(COO)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CCCH)(OH)(O)	108.7940	0.000	1	108.7940	0.000	1	111.5547	9.836	14	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-2:O-1:	C(CCHH)(CCHN)(CNO)(H)	C(CCCH)(CCHH)(NOO)(H)	C(CCCH)(NC)(O)	C(CCHH)(CCHN)(CNO)(H)	C(CCCH)(CCHH)(NOO)(H)	C(CCCH)(NC)(O)	108.5810	0.000	1	108.5810	0.000	1	108.5810	0.000	1	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(CCHO)(COO)(H)	C(CCCH)(CCHH)(NCC)(H)	C(CCCH)(OC)(O)	C(CCHN)(CCHO)(COO)(H)	C(CCCH)(CCHH)(NCC)(H)	C(CCCH)(OC)(O)	108.6465	0.576	2	108.6465	0.332	2	110.4167	3.183	9	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(CH3)(COO)(H)	C(CCCH)2(NCH)(H)	C(CCCH)(OC)(O)	C(CCHN)(CH3)(COO)(H)	C(CCCH)2(NCH)(H)	C(CCCH)(OC)(O)	111.1570	0.000	1	111.1570	0.000	1	110.4167	3.183	9	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(CH3)(COO)(H)	C(CC[6a]HO)(CCCH)(NCC)(H)	C(CCCH)(OC)(O)	C(CCHN)(CH3)(COO)(H)	C(CC[6a]HO)(CCCH)(NCC)(H)	C(CCCH)(OC)(O)	112.5660	0.813	2	112.5660	0.661	2	110.4167	3.183	9	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(CHHS)(COO)(H)	C(CCCH)2(NHS)(H)	C(CCCH)(OC)(O)	C(CCHN)(CHHS)(COO)(H)	C(CCCH)2(NHS)(H)	C(CCCH)(OC)(O)	108.7770	0.000	1	108.7770	0.000	1	110.4167	3.183	9	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHN)(COO)(H)	C(CSiHH)(CCCH)(NHS)(H)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHN)(COO)(H)	C(CSiHH)(CCCH)(NHS)(H)	C(CCCH)(OC)(O)	108.9360	0.000	1	108.9360	0.000	1	110.4167	3.183	9	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CCHN)(COO)(H)	C(CCCH)2(NCC)(H)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCHN)(COO)(H)	C(CCCH)2(NCC)(H)	C(CCCH)(OC)(O)	111.2275	1.490	2	111.2275	2.220	2	110.4167	3.183	9	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CCCH)(COO)(H)	C(CC[5]CH)(CCCH)(CCC)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CCCH)(COO)(H)	C(CC[5]CH)(CCCH)(CCC)(H)	C(CC[5]CH)(OC)(O)	112.4680	0.000	1	112.4680	0.000	1	112.4680	0.000	1	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	N-4:C-4:C-3:H-1:	P-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(NC[6a]PdH)(CCHP)(COO)(H)	C(PC[6a]2Pd)(CCHN)(COO)(H)	C(CCHN)(OC)(O)	C(NC[6a]PdH)(CCHP)(COO)(H)	C(PC[6a]2Pd)(CCHN)(COO)(H)	C(CCHN)(OC)(O)	111.5200	0.365	3	111.5200	0.133	3	111.4222	0.127	4	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	N-4:C-4:C-3:H-1:	P-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(NPdCC)(CCHP)(COO)(H)	C(PC[6a]2Pd)(CCHN)(COO)(H)	C(CCHN)(OC)(O)	C(NPdCC)(CCHP)(COO)(H)	C(PC[6a]2Pd)(CCHN)(COO)(H)	C(CCHN)(OC)(O)	111.1290	0.000	1	111.1290	0.000	1	111.4222	0.127	4	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	P-4:C-4:C-3:H-1:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(PC[6a]2Pd)(CCHN)(COO)(H)	C(NC[6a]PdH)(CCHP)(COO)(H)	C(CCHP)(OC)(O)	C(PC[6a]2Pd)(CCHN)(COO)(H)	C(NC[6a]PdH)(CCHP)(COO)(H)	C(CCHP)(OC)(O)	110.9883	3.328	3	110.9883	11.073	3	110.8208	7.495	4	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:2:1:	P-4:C-4:C-3:H-1:	N-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(PC[6a]2Pd)(CCHN)(COO)(H)	C(NPdCC)(CCHP)(COO)(H)	C(CCHP)(OC)(O)	C(PC[6a]2Pd)(CCHN)(COO)(H)	C(NPdCC)(CCHP)(COO)(H)	C(CCHP)(OC)(O)	110.3180	0.000	1	110.3180	0.000	1	110.8208	7.495	4	111.0462	5.857	34	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	112.6683	3.537	4	112.6683	12.508	4	111.7978	6.190	9	111.4907	8.072	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(CCH)(H)	110.5610	1.256	2	110.5610	1.577	2	111.7978	6.190	9	111.4907	8.072	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CH3)(CNS)(H)	C(CCCH)(CHH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CH3)(CNS)(H)	C(CCCH)(CHH)(H)	112.0050	0.000	1	112.0050	0.000	1	111.7978	6.190	9	111.4907	8.072	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CCH)(H)	C(CC[6a]HH)(CCCH)(CNO)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CC[6a]HH)(CCCH)(CNO)(H)	C(CCCH)(CCH)(H)	109.8590	0.000	1	109.8590	0.000	1	111.7978	6.190	9	111.4907	8.072	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CCCH)(CCHN)(COO)(H)	C(CCCH)(CHH)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CCCH)(CCHN)(COO)(H)	C(CCCH)(CHH)(H)	112.5210	0.000	1	112.5210	0.000	1	111.7978	6.190	9	111.4907	8.072	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(NCH)(O)	C(CCCH)(CH3)(CNO)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(NCH)(O)	108.0100	0.000	1	108.0100	0.000	1	108.3625	0.249	2	111.4907	8.072	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CCCH)(CNO)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CCCH)(CNO)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(NCH)(O)	108.7150	0.000	1	108.7150	0.000	1	108.3625	0.249	2	111.4907	8.072	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CCHH)(CCHN)(CNO)(H)	C(CCCH)(CCHH)(NCH)(H)	C(CCCH)(NCH)(O)	C(CCHH)(CCHN)(CNO)(H)	C(CCCH)(CCHH)(NCH)(H)	C(CCCH)(NCH)(O)	112.7800	0.000	1	112.7800	0.000	1	112.7800	0.000	1	111.4907	8.072	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C(CC[5]CH)(CCHH)(CCO)(H)	C(CC[5]CH)(CHO)(H)	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C(CC[5]CH)(CCHH)(CCO)(H)	C(CC[5]CH)(CHO)(H)	107.3590	0.479	2	107.3590	0.230	2	107.3590	0.230	2	111.4907	8.072	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2Hf)(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Hf)(CC[5]CH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Hf)(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Hf)(CC[5]CH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	114.0130	1.297	2	114.0130	1.682	2	114.1073	1.207	4	111.4907	8.072	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2Zr)(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Zr)(CC[5]CH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Zr)(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Zr)(CC[5]CH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	114.2015	1.380	2	114.2015	1.903	2	114.1073	1.207	4	111.4907	8.072	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:3:3:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C(CC[5]CH)(CCCH)(CCC)(H)	C(C[5]C[5]2H)(CCCH)(COO)(H)	C(CCCH)(CHH)(CHO)	C(CC[5]CH)(CCCH)(CCC)(H)	C(C[5]C[5]2H)(CCCH)(COO)(H)	C(CCCH)(CHH)(CHO)	112.4590	0.000	1	112.4590	0.000	1	112.4590	0.000	1	112.4590	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:1:	4:4:1:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CC[5]CH)(CCHH)(CCO)(H)	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C(CC[5]CO)(CCCH)(O)	C(CC[5]CH)(CCHH)(CCO)(H)	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C(CC[5]CO)(CCCH)(O)	114.1680	2.219	2	114.1680	4.924	2	114.1680	4.924	2	114.1680	4.924	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:2:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:N-2:	C-3:C-4:H-1:	C(CCCN)(CH3)(CCH)(H)	C(CCCH)(CH3)(COO)(NH)	C(CC[6a]H)(CCCH)(H)	C(CCCN)(CH3)(CCH)(H)	C(CCCH)(CH3)(COO)(NH)	C(CC[6a]H)(CCCH)(H)	110.6880	0.000	1	110.6880	0.000	1	110.6880	0.000	1	110.6880	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:2:	4:2:1:	C-4:C-4:C-3:Br-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(CH3)(COO)(Br)	C(CBrCC)(CH3)(COO)(OH)	C(CBrCC)(OH)(O)	C(CCCO)(CH3)(COO)(Br)	C(CBrCC)(CH3)(COO)(OH)	C(CBrCC)(OH)(O)	109.0420	2.660	2	109.0420	7.076	2	109.0420	7.076	2	109.3587	3.839	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:2:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(CCHH)(COO)(H)	C(CCCH)(CCHH)(COO)(OH)	C(CCCH)(OC)(O)	C(CCCO)(CCHH)(COO)(H)	C(CCCH)(CCHH)(COO)(OH)	C(CCCH)(OC)(O)	109.9920	0.000	1	109.9920	0.000	1	109.9920	0.000	1	109.3587	3.839	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:2:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CH3)(CCO)(OH)	C(CCCH)(CHH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CH3)(CCO)(OH)	C(CCCH)(CHH)(H)	110.3240	0.000	1	110.3240	0.000	1	110.3240	0.000	1	110.8405	0.534	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:2:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:Si-4:C-3:O-2:	C-4:C-3:H-1:	C(CSiCO)(CH3)(CCH)(H)	C(CCCH)(SiC3)(COO)(OH)	C(CCCH)(CCH)(H)	C(CSiCO)(CH3)(CCH)(H)	C(CCCH)(SiC3)(COO)(OH)	C(CCCH)(CCH)(H)	111.3570	0.000	1	111.3570	0.000	1	111.3570	0.000	1	110.8405	0.534	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:3:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-3:C-4:H-1:	C(CCCN)(CH3)(CCH)(H)	C(CCCH)(CHHO)(COO)(NHH)	C(CC[6a]H)(CCCH)(H)	C(CCCN)(CH3)(CCH)(H)	C(CCCH)(CHHO)(COO)(NHH)	C(CC[6a]H)(CCCH)(H)	111.3445	0.269	2	111.3445	0.073	2	111.3445	0.073	2	111.3445	0.073	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:3:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:	C(CCCN)(CCHH)(CCH)(H)	C(CC[6a]HH)(CCCH)(CNO)(NCH)	C(CCCH)(CCH)(H)	C(CCCN)(CCHH)(CCH)(H)	C(CC[6a]HH)(CCCH)(CNO)(NCH)	C(CCCH)(CCH)(H)	112.9390	0.000	1	112.9390	0.000	1	112.9390	0.000	1	111.5060	4.107	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:3:3:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(CCHH)(COO)(NCH)	C(CCCH)(NCH)(O)	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(CCHH)(COO)(NCH)	C(CCCH)(NCH)(O)	110.0730	0.000	1	110.0730	0.000	1	110.0730	0.000	1	111.5060	4.107	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	2:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	N-2:C-4:H-1:	C(CCCH)2(CHN)(H)	C(CCCH)(CH3)2(H)	C(NN[5])(CCCH)(H)	C(CCCH)2(CHN)(H)	C(CCCH)(CH3)2(H)	C(NN[5])(CCCH)(H)	111.0600	0.000	1	111.0600	0.000	1	111.0600	0.000	1	111.0600	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	2:4:4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	N-2:C-4:C-4:	C(CCCH)(CH3)(CCN)(H)	C(CB[5]CH)(CCCH)(CH3)(H)	C(NN[5])(CCCH)2	C(CCCH)(CH3)(CCN)(H)	C(CB[5]CH)(CCCH)(CH3)(H)	C(NN[5])(CCCH)2	112.1480	0.000	1	112.1480	0.000	1	112.1480	0.000	1	112.1480	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	3:4:1:	C-4:C-4:C-3:F-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CCCH)(CH3)(CNO)(F)	C(CCCF)(CH3)2(H)	C(NC[6a]H)(CCCF)(O)	C(CCCH)(CH3)(CNO)(F)	C(CCCF)(CH3)2(H)	C(NC[6a]H)(CCCF)(O)	108.1550	0.000	1	108.1550	0.000	1	108.1550	0.000	1	110.8450	3.233	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CCCH)(CNO)(H)	C(CC[6a]HH)(CCCH)(CCHH)(H)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HH)(CCCH)(CNO)(H)	C(CC[6a]HH)(CCCH)(CCHH)(H)	C(NC[6a]H)(CCCH)(O)	110.8070	0.000	1	110.8070	0.000	1	110.8070	0.000	1	110.8450	3.233	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	3:4:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:O-1:	C(NNiHH)(CCCH)(CNO)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]Ni)(CCHN)(O)	C(NNiHH)(CCCH)(CNO)(H)	C(CCHN)(CH3)2(H)	C(NC[6a]Ni)(CCHN)(O)	111.5270	1.535	4	111.5270	2.355	4	111.5270	2.355	4	110.8450	3.233	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	3:4:4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-3:C-4:C-4:	C(CCCH)(CCHO)(CCC)(H)	C(CC[5]HH)(CCCH)(CH3)(H)	C(CC[5]H)(CCCH)(CH3)	C(CCCH)(CCHO)(CCC)(H)	C(CC[5]HH)(CCCH)(CH3)(H)	C(CC[5]H)(CCCH)(CH3)	117.1000	0.000	1	117.1000	0.000	1	117.1000	0.000	1	117.1000	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:H-1:O-1:	C(CC[6a]HN)(CCCH)(CHO)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(H)(O)	C(CC[6a]HN)(CCCH)(CHO)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(H)(O)	109.9980	0.000	1	109.9980	0.000	1	109.9980	0.000	1	111.6083	1.491	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:C-4:N-4:H-1:	C-4:O-1:O-1:	C(CCHH)(CCHN)(COO)(H)	C(CCCH)(CCHH)(NH3)(H)	C(CCCH)(O)2	C(CCHH)(CCHN)(COO)(H)	C(CCCH)(CCHH)(NH3)(H)	C(CCCH)(O)2	110.5660	0.409	2	110.5660	0.167	2	110.5660	0.167	2	111.6083	1.491	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CCCH)(NCHH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(O)2	C(CCCH)(NCHH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(O)2	113.4785	0.598	2	113.4785	0.357	2	111.6923	1.473	44	111.6083	1.491	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CCCH)(NCHH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(O)2	C(CCCH)(NCHH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(O)2	112.5667	0.719	3	112.5667	0.516	3	111.6923	1.473	44	111.6083	1.491	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CCCH)(NH3)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(O)2	C(CCCH)(NH3)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(O)2	111.7026	1.163	25	111.7026	1.352	25	111.6923	1.473	44	111.6083	1.491	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CCCH)(NH3)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(O)2	C(CCCH)(NH3)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(O)2	111.2311	1.172	14	111.2311	1.375	14	111.6923	1.473	44	111.6083	1.491	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(OC)(O)	112.8625	1.225	2	112.8625	1.502	2	111.0847	4.764	4	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(CH3)(COO)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(OC)(O)	C(CCCH)(CH3)(COO)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(OC)(O)	109.3070	0.386	2	109.3070	0.149	2	111.0847	4.764	4	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	C-4:C-4:C-3:H-1:	C[6]-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6]CH)(CH3)(COO)(H)	C(C[6]C[6]N[6]H)(CCCH)(CH3)(H)	C(CCCH)(OC)(O)	C(CC[6]CH)(CH3)(COO)(H)	C(C[6]C[6]N[6]H)(CCCH)(CH3)(H)	C(CCCH)(OC)(O)	113.7540	0.000	1	113.7540	0.000	1	113.7540	0.000	1	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(NCHH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	C(CCCH)(NCHH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	109.8860	1.274	2	109.8860	1.624	2	112.5432	2.471	24	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(NH3)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OH)(O)	C(CCCH)(NH3)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OH)(O)	114.4960	1.242	5	114.4960	1.543	5	112.5432	2.471	24	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(NH3)(COO)(H)	C(CCHH)(CCHN)(CHHP)(H)	C(CCHN)(OH)(O)	C(CCCH)(NH3)(COO)(H)	C(CCHH)(CCHN)(CHHP)(H)	C(CCHN)(OH)(O)	111.7050	1.295	2	111.7050	1.678	2	112.5432	2.471	24	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(NH3)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	C(CCCH)(NH3)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	113.4660	0.000	1	113.4660	0.000	1	112.5432	2.471	24	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(NH3)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OH)(O)	C(CCCH)(NH3)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OH)(O)	112.2799	0.955	13	112.2799	0.912	13	112.5432	2.471	24	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(NH3)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OZn)(O)	C(CCCH)(NH3)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OZn)(O)	112.2700	0.000	1	112.2700	0.000	1	112.5432	2.471	24	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CCCH)(COO)(H)	C(CC[5]CH)(CH3)2(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2H)(CCCH)(COO)(H)	C(CC[5]CH)(CH3)2(H)	C(CC[5]CH)(OH)(O)	115.5070	0.000	1	115.5070	0.000	1	115.5070	0.000	1	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(NC[5]HH)(CCCH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OC)(O)	C(NC[5]HH)(CCCH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OC)(O)	113.4390	0.000	1	113.4390	0.000	1	111.6659	1.613	16	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(NCoHH)(CCCH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OC)(O)	C(NCoHH)(CCCH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OC)(O)	109.0520	0.000	1	109.0520	0.000	1	111.6659	1.613	16	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(NCoHH)(CCCH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OCo)(O)	C(NCoHH)(CCCH)(COO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(OCo)(O)	112.8820	1.130	2	112.8820	1.277	2	111.6659	1.613	16	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(NCoHH)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OCo)(O)	C(NCoHH)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OCo)(O)	111.6410	0.000	1	111.6410	0.000	1	111.6659	1.613	16	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(NCuHH)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OCu)(O)	C(NCuHH)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OCu)(O)	113.8030	0.000	1	113.8030	0.000	1	111.6659	1.613	16	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(NFeHH)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	C(NFeHH)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	110.9753	0.401	6	110.9753	0.161	6	111.6659	1.613	16	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(NNiHH)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(ONi)(O)	C(NNiHH)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(ONi)(O)	110.9200	0.000	1	110.9200	0.000	1	111.6659	1.613	16	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(NReHH)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(ORe)(O)	C(NReHH)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(ORe)(O)	112.6410	0.000	1	112.6410	0.000	1	111.6659	1.613	16	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(NRuHH)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	C(NRuHH)(CCCH)(COO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(OC)(O)	111.7715	0.470	2	111.7715	0.221	2	111.6659	1.613	16	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:2:1:	P-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(PC[6a]3)(CCCH)(COO)(H)	C(CPtCH)(CCHH)(CCHP)(H)	C(CCHP)(OC)(O)	C(PC[6a]3)(CCCH)(COO)(H)	C(CPtCH)(CCHH)(CCHP)(H)	C(CCHP)(OC)(O)	109.7590	0.000	1	109.7590	0.000	1	109.7590	0.000	1	112.1500	2.758	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(CH3)(H)	C(CCCH)(CCC)(H)	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CCHH)(CH3)(H)	C(CCCH)(CCC)(H)	107.5990	0.000	1	107.5990	0.000	1	111.9468	2.887	33	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCHH)(CCH)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CCH)(H)	111.8860	1.300	6	111.8860	1.691	6	111.9468	2.887	33	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CCH)(H)	112.2485	1.626	23	112.2485	2.644	23	111.9468	2.887	33	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CHHO)(CCH)(H)	C(CCCH)(CCHO)(CH3)(H)	C(CCCH)(CHH)(H)	C(CCCH)(CHHO)(CCH)(H)	C(CCCH)(CCHO)(CH3)(H)	C(CCCH)(CHH)(H)	109.8300	0.000	1	109.8300	0.000	1	111.9468	2.887	33	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CCCH)(CCH)(H)	C(CC[6a]HO)(CCCH)(CH3)(H)	C(CCCH)(CHH)(H)	C(CC[6]HO)(CCCH)(CCH)(H)	C(CC[6a]HO)(CCCH)(CH3)(H)	C(CCCH)(CHH)(H)	111.5450	0.000	1	111.5450	0.000	1	111.9468	2.887	33	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCCH)(CCH)(H)	C(CCCH)(CCHO)(CH3)(H)	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCCH)(CCH)(H)	C(CCCH)(CCHO)(CH3)(H)	C(CCCH)(CHH)(H)	112.2380	0.000	1	112.2380	0.000	1	111.9468	2.887	33	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CH3)(CCH)(H)	C(C[5]C[5]O[5]H)(CCCH)(CH3)(H)	C(CCCH)(CHH)(H)	C(CC[5]CH)(CH3)(CCH)(H)	C(C[5]C[5]O[5]H)(CCCH)(CH3)(H)	C(CCCH)(CHH)(H)	109.7885	0.598	2	109.7885	0.357	2	109.7885	0.357	2	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(NCHH)(CNO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	C(CCCH)(NCHH)(CNO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	110.2310	0.000	1	110.2310	0.000	1	111.8679	1.523	12	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(NH3)(CNO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NCH)(O)	C(CCCH)(NH3)(CNO)(H)	C(CCHH)(CCHN)(CH3)(H)	C(CCHN)(NCH)(O)	112.0236	1.155	5	112.0236	1.334	5	111.8679	1.523	12	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(NH3)(CNO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	C(CCCH)(NH3)(CNO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NCH)(O)	112.0110	1.303	6	112.0110	1.698	6	111.8679	1.523	12	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(C[3]C[3]2H)(CCCH)(CNO)(H)	C(CC[3]CH)(CH3)2(H)	C(CC[3]CH)(NC[6a]2)(O)	C(C[3]C[3]2H)(CCCH)(CNO)(H)	C(CC[3]CH)(CH3)2(H)	C(CC[3]CH)(NC[6a]2)(O)	110.2600	0.000	1	110.2600	0.000	1	110.2600	0.000	1	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(NNiCH)(CCCH)(CNO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NNiC)(O)	C(NNiCH)(CCCH)(CNO)(H)	C(CCHN)(CH3)2(H)	C(CCHN)(NNiC)(O)	113.2295	1.363	2	113.2295	1.857	2	113.2295	1.857	2	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	S-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHO)(CCHS)(CH3)(H)	C(CCHS)(CCH)(H)	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHO)(CCHS)(CH3)(H)	C(CCHS)(CCH)(H)	114.3870	0.136	2	114.3870	0.018	2	114.0853	0.282	3	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	S-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHO)(CCHS)(CH3)(H)	C(CCHS)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHO)(CCHS)(CH3)(H)	C(CCHS)(CCS)(H)	113.4820	0.000	1	113.4820	0.000	1	114.0853	0.282	3	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:1:	Si-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(SiC[6a]CC)(CCCH)(CCH)(H)	C(CSiCH)(CCHH)2(H)	C(CSiCH)(CCO)(H)	C(SiC[6a]CC)(CCCH)(CCH)(H)	C(CSiCH)(CCHH)2(H)	C(CSiCH)(CCO)(H)	116.3090	0.000	1	116.3090	0.000	1	116.3090	0.000	1	112.0652	3.008	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:2:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:O-2:	C(C[5]C[5]2H)(CCCH)(CCO)(H)	C(CC[5]CH)(CH3)2(H)	C(CC[5]CH)(CCH)(OSi)	C(C[5]C[5]2H)(CCCH)(CCO)(H)	C(CC[5]CH)(CH3)2(H)	C(CC[5]CH)(CCH)(OSi)	114.8320	0.000	1	114.8320	0.000	1	114.8320	0.000	1	114.8320	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:C-3:	C(CCCH)(CH3)(CCC)(H)	C(CCCH)(CCCO)(CH3)(H)	C(CCCH)(CHH)(COO)	C(CCCH)(CH3)(CCC)(H)	C(CCCH)(CCCO)(CH3)(H)	C(CCCH)(CHH)(COO)	108.2090	0.314	2	108.2090	0.099	2	109.2777	3.475	3	109.9210	3.972	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:3:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-3:C-3:	C(CC[5]CH)(CCCH)(CCC)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CHH)(CHO)	C(CC[5]CH)(CCCH)(CCC)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CHH)(CHO)	111.4150	0.000	1	111.4150	0.000	1	109.2777	3.475	3	109.9210	3.972	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:3:3:	C-4:C-4:C-3:H-1:	C[5,6]-4:C-4:C-4:H-1:	C-4:C-3:C-3:	C(CC[5,6]CH)(CCHH)(CCC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(CH3)(H)	C(CCCH)(CCH)(CHH)	C(CC[5,6]CH)(CCHH)(CCC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(CH3)(H)	C(CCCH)(CCH)(CHH)	111.8510	0.000	1	111.8510	0.000	1	111.8510	0.000	1	109.9210	3.972	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CCHH)(CCO)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CCHS)(O)	C(CCCH)(CCHH)(CCO)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CCHS)(O)	109.1530	0.000	1	109.1530	0.000	1	112.6227	10.656	3	111.5992	7.365	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CCCH)(CH3)(CCO)(H)	C(CCCH)(CHHN)(CH3)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(CH3)(CCO)(H)	C(CCCH)(CHHN)(CH3)(H)	C(CCCH)(CCHH)(O)	113.0820	0.000	1	113.0820	0.000	1	112.6227	10.656	3	111.5992	7.365	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[5,6]HH)(CCCH)(CCO)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CCHH)(O)	C(CC[5,6]HH)(CCCH)(CCO)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CCHH)(O)	115.6330	0.000	1	115.6330	0.000	1	112.6227	10.656	3	111.5992	7.365	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2Fe)(CC[5]CH)(CCO)(H)	C(C[5]C[5]2Fe)(CC[5]CH)(CCHH)(H)	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2Fe)(CC[5]CH)(CCO)(H)	C(C[5]C[5]2Fe)(CC[5]CH)(CCHH)(H)	C(CC[5]CH)(CCHH)(O)	110.4470	0.000	1	110.4470	0.000	1	110.4470	0.000	1	111.5992	7.365	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-1:	C(C[6]C[6]N[6]H)(CCCH)(CCO)(H)	C(CC[6]CH)(CCHH)2(H)	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6]N[6]H)(CCCH)(CCO)(H)	C(CC[6]CH)(CCHH)2(H)	C(CC[6]CH)(CCHH)(O)	109.6810	0.000	1	109.6810	0.000	1	109.6810	0.000	1	111.5992	7.365	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CCCH)(CCHH)(CCC)(H)	C(CCCH)(CCHH)2(H)	C(CC[6a]CH)(CCCH)(CHH)	C(CCCH)(CCHH)(CCC)(H)	C(CCCH)(CCHH)2(H)	C(CC[6a]CH)(CCCH)(CHH)	108.7950	0.420	2	108.7950	0.176	2	111.6492	11.810	4	112.0026	9.482	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CCCH)(CCHN)(CCC)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CH3)(CHS)	C(CCCH)(CCHN)(CCC)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CH3)(CHS)	115.6580	0.000	1	115.6580	0.000	1	111.6492	11.810	4	112.0026	9.482	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:C-3:	C(CCCH)(CCHO)(CCC)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CH3)(CHH)	C(CCCH)(CCHO)(CCC)(H)	C(CCCH)(CH3)2(H)	C(CCCH)(CH3)(CHH)	113.3490	0.000	1	113.3490	0.000	1	111.6492	11.810	4	112.0026	9.482	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:1:	4:4:3:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	S-4:C-4:C-3:	C(CCCH)(CCHO)(CCS)(H)	C(CCCH)(CH3)2(H)	C(SC[6a]OO)(CCCH)(CCH)	C(CCCH)(CCHO)(CCS)(H)	C(CCCH)(CH3)2(H)	C(SC[6a]OO)(CCCH)(CCH)	113.4160	0.000	1	113.4160	0.000	1	113.4160	0.000	1	112.0026	9.482	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:2:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:O-2:	C-3:C-4:H-1:	C(CCCO)(CCHH)(CCH)(H)	C(CC[5]HH)(CCCH)(CCHH)(OH)	C(CC[3]O)(CCCH)(H)	C(CCCO)(CCHH)(CCH)(H)	C(CC[5]HH)(CCCH)(CCHH)(OH)	C(CC[3]O)(CCCH)(H)	112.9760	0.000	1	112.9760	0.000	1	112.9760	0.000	1	112.9760	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:2:	4:1:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:S-2:	C-4:O-1:O-1:	C(CCCS)(NCHH)(COO)(H)	C(CCHN)(CH3)2(SC)	C(CCHN)(O)2	C(CCCS)(NCHH)(COO)(H)	C(CCHN)(CH3)2(SC)	C(CCHN)(O)2	113.1180	0.160	2	113.1180	0.026	2	113.1180	0.026	2	113.5908	0.462	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:2:	4:1:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:S-2:	C-4:O-1:O-1:	C(NPdHH)(CCCS)(COO)(H)	C(CCHN)(CH3)2(SPd)	C(CCHN)(O)2	C(NPdHH)(CCCS)(COO)(H)	C(CCHN)(CH3)2(SPd)	C(CCHN)(O)2	113.8377	0.898	3	113.8377	0.806	3	113.8273	0.538	4	113.5908	0.462	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:2:	4:1:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:S-2:	C-4:O-1:O-1:	C(NReHH)(CCCS)(COO)(H)	C(CCHN)(CH3)2(SRe)	C(CCHN)(O)2	C(NReHH)(CCCS)(COO)(H)	C(CCHN)(CH3)2(SRe)	C(CCHN)(O)2	113.7960	0.000	1	113.7960	0.000	1	113.8273	0.538	4	113.5908	0.462	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:2:	4:2:1:	C-4:N-4:C-3:H-1:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	C(CCCO)(NH3)(COO)(H)	C(CCHN)(CFFH)(CH3)(OH)	C(CCHN)(OC)(O)	C(CCCO)(NH3)(COO)(H)	C(CCHN)(CFFH)(CH3)(OH)	C(CCHN)(OC)(O)	113.9210	0.000	1	113.9210	0.000	1	113.9210	0.000	1	112.1917	2.277	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:2:	4:2:1:	N-4:C-4:C-3:H-1:	C-4:C-4:C-4:S-2:	C-4:O-2:O-1:	C(NReHH)(CCCS)(COO)(H)	C(CCHN)(CH3)2(SRe)	C(CCHN)(ORe)(O)	C(NReHH)(CCCS)(COO)(H)	C(CCHN)(CH3)2(SRe)	C(CCHN)(ORe)(O)	111.3270	0.262	2	111.3270	0.068	2	111.3270	0.068	2	112.1917	2.277	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:2:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:N-2:	C-4:C-3:H-1:	C(CCCN)(CHHO)(CCH)(H)	C(CCCH)(CF3)(CH3)(NS)	C(CCCH)(CHH)(H)	C(CCCN)(CHHO)(CCH)(H)	C(CCCH)(CF3)(CH3)(NS)	C(CCCH)(CHH)(H)	110.7360	0.000	1	110.7360	0.000	1	110.7360	0.000	1	111.1080	2.176	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:2:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CH3)2(OH)	C(CCCH)(CCH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CCCH)(CH3)2(OH)	C(CCCH)(CCH)(H)	113.2440	0.000	1	113.2440	0.000	1	111.3945	6.841	2	111.1080	2.176	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:2:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[4]CH)(CCCO)(CCH)(H)	C(CCCH)(CH3)2(OH)	C(CCCH)(CCH)(H)	C(CC[4]CH)(CCCO)(CCH)(H)	C(CCCH)(CH3)2(OH)	C(CCCH)(CCH)(H)	109.5450	0.000	1	109.5450	0.000	1	111.3945	6.841	2	111.1080	2.176	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:C-4:O-2:	C-4:C-3:H-1:	C(C[6]C[4,6]C[6]H)(CCCO)(CCH)(H)	C(CC[6]CH)(CH3)2(OH)	C(CC[6]CH)(CCH)(H)	C(C[6]C[4,6]C[6]H)(CCCO)(CCH)(H)	C(CC[6]CH)(CH3)2(OH)	C(CC[6]CH)(CCH)(H)	110.1300	0.000	1	110.1300	0.000	1	111.0075	1.540	2	111.1080	2.176	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:C-4:O-2:	C-4:C-3:H-1:	C(C[6]C[6]N[6]H)(CCCO)(CCH)(H)	C(CC[6]CH)(CCHH)2(OH)	C(CC[6]CH)(CC[4]H)(H)	C(C[6]C[6]N[6]H)(CCCO)(CCH)(H)	C(CC[6]CH)(CCHH)2(OH)	C(CC[6]CH)(CC[4]H)(H)	111.8850	0.000	1	111.8850	0.000	1	111.0075	1.540	2	111.1080	2.176	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:2:	4:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:O-2:	C-4:C-4:O-1:	C(CCCO)(CCHH)(CCO)(H)	C(CC[5,5]HH)(CCCH)(CCHH)(OH)	C(CC[3]HO)(CCCH)(O)	C(CCCO)(CCHH)(CCO)(H)	C(CC[5,5]HH)(CCCH)(CCHH)(OH)	C(CC[3]HO)(CCCH)(O)	110.3980	0.000	1	110.3980	0.000	1	110.3980	0.000	1	110.3980	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:3:	3:4:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:C-4:O-1:	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(CCHH)2(NHS)	C(NC[6a]C)(CCCH)(O)	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(CCHH)2(NHS)	C(NC[6a]C)(CCCH)(O)	111.2660	0.000	1	111.2660	0.000	1	111.2660	0.000	1	111.2660	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:3:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:O-2:O-1:	C(CCCN)(CCHH)(COO)(H)	C(CCCH)(CF3)(CH3)(NHS)	C(CCCH)(OC)(O)	C(CCCN)(CCHH)(COO)(H)	C(CCCH)(CF3)(CH3)(NHS)	C(CCCH)(OC)(O)	111.5540	0.000	1	111.5540	0.000	1	111.5540	0.000	1	111.5540	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:3:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:C-3:H-1:	C(CCCN)(CHHO)(CCH)(H)	C(CCCH)(CF3)(CH3)(NHS)	C(CCCH)(CHH)(H)	C(CCCN)(CHHO)(CCH)(H)	C(CCCH)(CF3)(CH3)(NHS)	C(CCCH)(CHH)(H)	110.1470	0.000	1	110.1470	0.000	1	110.1470	0.000	1	110.1470	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:4:	4:1:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:O-1:O-1:	C(CCCH)(CC3)(COO)(H)	C(CCCH)(CH3)3	C(CCCH)(O)2	C(CCCH)(CC3)(COO)(H)	C(CCCH)(CH3)3	C(CCCH)(O)2	111.7865	0.954	2	111.7865	0.910	2	111.7865	0.910	2	111.7865	0.910	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:4:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(CCCH)(CC3)(COO)(H)	C(CCCH)(CH3)3	C(CCCH)(OCa)(O)	C(CCCH)(CC3)(COO)(H)	C(CCCH)(CH3)3	C(CCCH)(OCa)(O)	111.3830	0.000	1	111.3830	0.000	1	111.7722	4.963	4	111.7722	4.963	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:4:	4:2:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:O-2:O-1:	C(CCCH)(CC3)(COO)(H)	C(CCCH)(CH3)3	C(CCCH)(OH)(O)	C(CCCH)(CC3)(COO)(H)	C(CCCH)(CH3)3	C(CCCH)(OH)(O)	111.9020	2.710	3	111.9020	7.344	3	111.7722	4.963	4	111.7722	4.963	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:4:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CCHN)(CC3)(CCH)(H)	C(CCCH)(CH3)3	C(CCCH)(CCH)(H)	C(CCHN)(CC3)(CCH)(H)	C(CCCH)(CH3)3	C(CCCH)(CCH)(H)	113.2050	0.000	1	113.2050	0.000	1	112.1236	0.908	5	111.6812	1.901	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:4:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CC[5]HH)(CC3)(CCH)(H)	C(CCCH)(CH3)3	C(CCCH)(CCH)(H)	C(CC[5]HH)(CC3)(CCH)(H)	C(CCCH)(CH3)3	C(CCCH)(CCH)(H)	111.8533	0.851	4	111.8533	0.724	4	112.1236	0.908	5	111.6812	1.901	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:4:	4:3:1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:N-4:	C-4:N-3:O-1:	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(CCHH)2(NH3)	C(CCCH)(NCC)(O)	C(CCCN)(CH3)(CNO)(H)	C(CCCH)(CCHH)2(NH3)	C(CCCH)(NCC)(O)	109.4690	0.000	1	109.4690	0.000	1	109.4690	0.000	1	111.6812	1.901	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:4:	4:4:1:	C-4:C-4:C-3:H-1:	C[5]-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(CC[5]CC)(CCHH)(CCO)(H)	C(C[5]C[5,6a]C[5]H)(CCCH)(CH3)2	C(CC[6a]CO)(CCCH)(O)	C(CC[5]CC)(CCHH)(CCO)(H)	C(C[5]C[5,6a]C[5]H)(CCCH)(CH3)2	C(CC[6a]CO)(CCCH)(O)	112.3860	0.000	1	112.3860	0.000	1	112.3860	0.000	1	111.1984	0.686	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:4:	4:4:1:	C[3]-4:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:O-1:	C(C[3]C[3]2H)(CC3)(CCO)(H)	C(CC[3]CH)(CCHH)(CH3)2	C(CC[3]CH)(CC3)(O)	C(C[3]C[3]2H)(CC3)(CCO)(H)	C(CC[3]CH)(CCHH)(CH3)2	C(CC[3]CH)(CC3)(O)	110.9015	0.572	4	110.9015	0.327	4	110.9015	0.327	4	111.1984	0.686	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:1:	4:4:4:4:	4:4:2:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:C-2:	C(CCHH)(CC3)(CCC)(H)	C(CCCH)(CHHO)(CH3)2	C(CCCH)(CCHH)(CRu)	C(CCHH)(CC3)(CCC)(H)	C(CCCH)(CHHO)(CH3)2	C(CCCH)(CCHH)(CRu)	113.9780	0.000	1	113.9780	0.000	1	113.9780	0.000	1	113.9780	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	2:4:2:1:	4:2:1:	C-4:C-4:C-3:O-2:	O-2:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CHOO)(CH3)(COO)(OH)	C(OC[6])(CCCO)(OC)(H)	C(CCCO)(OC)(O)	C(CHOO)(CH3)(COO)(OH)	C(OC[6])(CCCO)(OC)(H)	C(CCCO)(OC)(O)	107.2025	0.333	2	107.2025	0.111	2	107.2025	0.111	2	107.2025	0.111	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	2:4:1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(H)2	C(OC[6])(CCCO)(O)	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(H)2	C(OC[6])(CCCO)(O)	111.3755	0.349	2	111.3755	0.122	2	111.3755	0.122	2	111.3755	0.122	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CF3)(CCH)(OH)	C(CC[5]C)(CCCO)(H)2	C(CC[6a]H)(CCCO)(H)	C(CCHH)(CF3)(CCH)(OH)	C(CC[5]C)(CCCO)(H)2	C(CC[6a]H)(CCCO)(H)	112.8220	0.000	1	112.8220	0.000	1	112.8220	0.000	1	112.8220	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:1:1:	C-4:C-4:C-3:S-2:	N-3:C-4:H-1:H-1:	C-4:H-1:H-1:	C(CHHN)(CH3)(CHH)(SS)	C(NC[6]H)(CCCS)(H)2	C(CCCS)(H)2	C(CHHN)(CH3)(CHH)(SS)	C(NC[6]H)(CCCS)(H)2	C(CCCS)(H)2	109.5630	0.000	1	109.5630	0.000	1	109.5630	0.000	1	109.5630	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-2:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)2(COO)(CN)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6a]HH)2(COO)(CN)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	108.3060	1.674	2	108.3060	2.804	2	108.3060	2.804	2	110.0499	2.918	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:N-2:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCCH)(COO)(NPd)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCCH)(COO)(NPd)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	109.3760	0.000	1	109.3760	0.000	1	108.8755	0.500	4	110.0499	2.918	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:N-2:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCCN)(COO)(NC)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCCN)(COO)(NC)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	108.4230	0.823	2	108.4230	0.677	2	108.8755	0.500	4	110.0499	2.918	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:N-2:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHN)(COO)(NC)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OH)(O)	C(CC[6a]HH)(CCHN)(COO)(NC)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OH)(O)	109.2800	0.000	1	109.2800	0.000	1	108.8755	0.500	4	110.0499	2.918	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CF3)(COO)(OH)	C(CC[6a]C)(CCCO)(H)2	C(CCCO)(OC)(O)	C(CCHH)(CF3)(COO)(OH)	C(CC[6a]C)(CCCO)(H)2	C(CCCO)(OC)(O)	111.8195	0.684	4	111.8195	0.468	4	111.8195	0.468	4	110.0499	2.918	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(CF3)(COO)(OH)	C(C[5]C[5]O[5])(CCCO)(H)2	C(CCCO)(OC)(O)	C(CC[5]HH)(CF3)(COO)(OH)	C(C[5]C[5]O[5])(CCCO)(H)2	C(CCCO)(OC)(O)	111.9390	0.000	1	111.9390	0.000	1	111.9390	0.000	1	110.0499	2.918	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CCCO)(OC)(O)	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CCCO)(OC)(O)	110.9600	0.000	1	110.9600	0.000	1	110.9600	0.000	1	110.0499	2.918	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(CF3)(COO)(OH)	C(C[6]C[6]2)(CCCO)(H)2	C(CCCO)(OC)(O)	C(CC[6]HH)(CF3)(COO)(OH)	C(C[6]C[6]2)(CCCO)(H)2	C(CCCO)(OC)(O)	110.7800	0.000	1	110.7800	0.000	1	110.7800	0.000	1	110.0499	2.918	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:Br-1:H-1:	C-4:O-2:O-1:	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C(CCCO)(OC)(O)	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C(CCCO)(OC)(O)	108.1580	0.000	1	108.1580	0.000	1	108.1580	0.000	1	110.0499	2.918	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CCCO)(OH)(O)	C(CC[6a]HH)(CCHH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CCCO)(OH)(O)	108.3360	0.126	2	108.3360	0.016	2	109.1347	1.922	3	110.0499	2.918	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHN)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CCCO)(OC)(O)	C(CC[6a]HH)(CCHN)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CCCO)(OC)(O)	110.7320	0.000	1	110.7320	0.000	1	109.1347	1.922	3	110.0499	2.918	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:2:1:	C-4:S-4:C-3:C-2:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	C(C[6a]C[6a]2)(CCCS)(H)2	C(CCCS)(OC)(O)	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	C(C[6a]C[6a]2)(CCCS)(H)2	C(CCCS)(OC)(O)	112.2650	0.000	1	112.2650	0.000	1	112.2650	0.000	1	110.0499	2.918	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CH3)(CCO)(OH)	C(C[6a]C[6a]N[6a])(CCCO)(H)2	C(CCCO)(CH3)(O)	C(CC[6a]HH)(CH3)(CCO)(OH)	C(C[6a]C[6a]N[6a])(CCCO)(H)2	C(CCCO)(CH3)(O)	110.1030	0.000	1	110.1030	0.000	1	110.1030	0.000	1	110.1030	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:2:1:	2:4:1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:O-2:H-1:	O-2:C-4:O-1:	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(OH)(H)	C(OC[6])(CCCO)(O)	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(OH)(H)	C(OC[6])(CCCO)(O)	107.9690	0.110	2	107.9690	0.012	2	107.9690	0.012	2	107.2773	1.441	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:2:1:	2:4:1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:O-2:H-1:	S-2:C-4:O-1:	C(CC[6a]HO)(CH3)(COS)(OH)	C(C[6a]C[6a]2)(CCCO)(OC)(H)	C(SC[6a])(CCCO)(O)	C(CC[6a]HO)(CH3)(COS)(OH)	C(C[6a]C[6a]2)(CCCO)(OC)(H)	C(SC[6a])(CCCO)(O)	105.8940	0.000	1	105.8940	0.000	1	105.8940	0.000	1	107.2773	1.441	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:2:1:	4:2:1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CBrCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(OH)(H)	C(CCCO)(OC)(O)	C(CC[6a]HO)(CBrCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(OH)(H)	C(CCCO)(OC)(O)	111.6810	0.000	1	111.6810	0.000	1	111.6810	0.000	1	111.6810	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:2:1:	4:3:1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCHH)(CCH)(OH)	C(C[6a]C[6a]2)(CCCO)(OH)(H)	C(CCCO)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(OH)	C(C[6a]C[6a]2)(CCCO)(OH)(H)	C(CCCO)(CHH)(H)	108.5575	0.040	2	108.5575	0.002	2	108.5575	0.002	2	108.5575	0.002	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C(CCCO)(OC)(O)	107.6663	0.943	3	107.6663	0.889	3	107.6663	0.889	3	107.8593	0.742	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CH3)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(NHS)(H)	C(CCCO)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(NHS)(H)	C(CCCO)(OC)(O)	108.4380	0.000	1	108.4380	0.000	1	108.4380	0.000	1	107.8593	0.742	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:O-2:	C[5a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]CH)(CCHH)(COO)(OSi)	C(C[5a]C[5a]O[5a])(CCCO)(CCHH)(H)	C(CCCO)(OC)(O)	C(CC[5a]CH)(CCHH)(COO)(OSi)	C(C[5a]C[5a]O[5a])(CCCO)(CCHH)(H)	C(CCCO)(OC)(O)	106.5290	0.000	1	106.5290	0.000	1	106.5290	0.000	1	108.5383	5.534	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(CH3)(H)	C(CCCO)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(CH3)(H)	C(CCCO)(OC)(O)	109.5590	3.237	2	109.5590	10.479	2	109.5590	10.479	2	108.5383	5.534	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:O-2:	C[6a]-3:N-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CH3)(COO)(OC)	C(C[6a]C[6a]2)(NC[6a]HH)(CCCO)(H)	C(CCCO)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(OC)	C(C[6a]C[6a]2)(NC[6a]HH)(CCCO)(H)	C(CCCO)(OC)(O)	108.5060	0.000	1	108.5060	0.000	1	108.5060	0.000	1	108.5383	5.534	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	3:4:4:2:	4:3:1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CCHH)(CCH)(OC)	C(C[6a]C[6a]2)(CCCO)(CH3)(OC)	C(CCCO)(CHH)(H)	C(CC[6a]CO)(CCHH)(CCH)(OC)	C(C[6a]C[6a]2)(CCCO)(CH3)(OC)	C(CCCO)(CHH)(H)	108.5060	0.000	1	108.5060	0.000	1	108.5060	0.000	1	108.5060	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CClCH)(CH3)(COO)(OH)	C(CCCO)(H)3	C(OC[6])(CCCO)(O)	C(CClCH)(CH3)(COO)(OH)	C(CCCO)(H)3	C(OC[6])(CCCO)(O)	109.6430	0.000	1	109.6430	0.000	1	109.6430	0.000	1	109.1435	0.499	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	S-2:C-4:O-1:	C(CC[6a]HO)(CH3)(COS)(OH)	C(CCCO)(H)3	C(SC[6a])(CCCO)(O)	C(CC[6a]HO)(CH3)(COS)(OH)	C(CCCO)(H)3	C(SC[6a])(CCCO)(O)	108.6440	0.000	1	108.6440	0.000	1	108.6440	0.000	1	109.1435	0.499	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:N-2:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(NN)	C(CCCN)(H)3	C(NC[6a]H)(CCCN)(O)	C(CH3)2(CNO)(NN)	C(CCCN)(H)3	C(NC[6a]H)(CCCN)(O)	108.4710	1.520	6	108.4710	2.310	6	108.4710	2.310	6	108.7665	3.181	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-3:C-4:H-1:	C(CCHH)(CF3)(CCH)(OH)	C(CCCO)(F)3	C(CC[6a]H)(CCCO)(H)	C(CCHH)(CF3)(CCH)(OH)	C(CCCO)(F)3	C(CC[6a]H)(CCCO)(H)	107.5655	0.547	2	107.5655	0.299	2	107.5655	0.299	2	108.7665	3.181	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CCCH)(CH3)(CCH)(OC)	C(CCCO)(H)3	C(CC[6a]H)(CCCO)(H)	C(CCCH)(CH3)(CCH)(OC)	C(CCCO)(H)3	C(CC[6a]H)(CCCO)(H)	112.8860	0.000	1	112.8860	0.000	1	110.1936	4.829	8	108.7665	3.181	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CC[5]H)(CCCO)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CC[5]H)(CCCO)(H)	113.8340	0.000	1	113.8340	0.000	1	110.1936	4.829	8	108.7665	3.181	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CC[6]H)(CCCO)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CC[6]H)(CCCO)(H)	109.4030	0.000	1	109.4030	0.000	1	110.1936	4.829	8	108.7665	3.181	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CCHO)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CC[6]H)(CCCO)(H)	C(CCHO)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CC[6]H)(CCCO)(H)	109.4983	1.540	3	109.4983	2.371	3	110.1936	4.829	8	108.7665	3.181	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)2(CCH)(OH)	C(CCCO)(H)3	C(CC[6a]P)(CCCO)(H)	C(CH3)2(CCH)(OH)	C(CCCO)(H)3	C(CC[6a]P)(CCCO)(H)	108.4655	0.718	2	108.4655	0.515	2	110.1936	4.829	8	108.7665	3.181	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-3:C-4:O-1:	C(CCCH)(CH3)(CCO)(OH)	C(CCCO)(H)3	C(CN[5]O)(CCCO)(O)	C(CCCH)(CH3)(CCO)(OH)	C(CCCO)(H)3	C(CN[5]O)(CCCO)(O)	110.2560	0.000	1	110.2560	0.000	1	110.2560	0.000	1	108.7665	3.181	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(OFe)	C(CCCO)(H)3	C(NC[6a]Fe)(CCCO)(O)	C(CH3)2(CNO)(OFe)	C(CCCO)(H)3	C(NC[6a]Fe)(CCCO)(O)	108.9788	0.893	6	108.9788	0.797	6	108.1275	1.597	11	108.7665	3.181	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CHHS)(CH3)(CNO)(OH)	C(CCCO)(H)3	C(NC[6a]H)(CCCO)(O)	C(CHHS)(CH3)(CNO)(OH)	C(CCCO)(H)3	C(NC[6a]H)(CCCO)(O)	107.1058	0.778	5	107.1058	0.605	5	108.1275	1.597	11	108.7665	3.181	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:S-2:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(SNi)	C(CCCS)(H)3	C(NC[6a]Ni)(CCCS)(O)	C(CH3)2(CNO)(SNi)	C(CCCS)(H)3	C(NC[6a]Ni)(CCCS)(O)	107.9155	1.657	2	107.9155	2.745	2	107.9155	2.745	2	108.7665	3.181	30	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:2:	C-4:C-4:C-3:C-2:	C-4:H-1:H-1:H-1:	C-3:C-4:S-2:	C(CH3)2(CCS)(CN)	C(CC3)(H)3	C(CC[6a]S)(CC3)(SMo)	C(CH3)2(CCS)(CN)	C(CC3)(H)3	C(CC[6a]S)(CC3)(SMo)	112.6525	5.769	2	112.6525	33.285	2	112.5140	21.816	4	112.5140	21.816	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:2:	C-4:C-4:C-3:C-2:	C-4:H-1:H-1:H-1:	C-3:C-4:S-2:	C(CH3)2(CCS)(CN)	C(CC3)(H)3	C(CC[6a]S)(CC3)(SW)	C(CH3)2(CCS)(CN)	C(CC3)(H)3	C(CC[6a]S)(CC3)(SW)	112.3755	5.665	2	112.3755	32.088	2	112.5140	21.816	4	112.5140	21.816	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	3:4:4:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(CH3)2(CCN)(OPd)	C(CCCO)(H)3	C(NC[6a]Pd)(CCCO)(CH3)	C(CH3)2(CCN)(OPd)	C(CCCO)(H)3	C(NC[6a]Pd)(CCCO)(CH3)	110.8875	2.068	2	110.8875	4.278	2	110.8875	4.278	2	110.8875	4.278	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:C-2:	C-4:H-1:H-1:H-1:	C-4:H-1:O-1:	C(CH3)2(CHO)(CC)	C(CC3)(H)3	C(CC3)(H)(O)	C(CH3)2(CHO)(CC)	C(CC3)(H)3	C(CC3)(H)(O)	109.7575	2.411	2	109.7575	5.811	2	109.7575	5.811	2	109.4517	10.844	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:N-2:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)2(CHH)(NC)	C(CCCN)(H)3	C(CCCN)(H)2	C(CH3)2(CHH)(NC)	C(CCCN)(H)3	C(CCCN)(H)2	111.5365	0.743	2	111.5365	0.552	2	111.5365	0.552	2	109.4517	10.844	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:O-2:	C-4:Cl-1:Cl-1:Cl-1:	C-4:F-1:F-1:	C(CCl3)(CF3)(CFF)(OAl)	C(CCCO)(Cl)3	C(CCCO)(F)2	C(CCl3)(CF3)(CFF)(OAl)	C(CCCO)(Cl)3	C(CCCO)(F)2	103.6730	0.000	1	103.6730	0.000	1	103.6730	0.000	1	109.4517	10.844	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:F-1:F-1:	C(CCl3)(CF3)(CFF)(OAl)	C(CCCO)(F)3	C(CCCO)(F)2	C(CCl3)(CF3)(CFF)(OAl)	C(CCCO)(F)3	C(CCCO)(F)2	104.1770	0.000	1	104.1770	0.000	1	107.1237	44.890	3	109.4517	10.844	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:F-1:F-1:	C(CF3)2(CFF)(OAl)	C(CCCO)(F)3	C(CCCO)(F)2	C(CF3)2(CFF)(OAl)	C(CCCO)(F)3	C(CCCO)(F)2	108.5970	8.761	2	108.5970	76.756	2	107.1237	44.890	3	109.4517	10.844	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:O-2:	C-4:F-1:F-1:H-1:	C-4:O-1:O-1:	C(CCHH)(CFFH)(COO)(OH)	C(CCCO)(F)2(H)	C(CCCO)(O)2	C(CCHH)(CFFH)(COO)(OH)	C(CCCO)(F)2(H)	C(CCCO)(O)2	105.6800	0.000	1	105.6800	0.000	1	105.6800	0.000	1	109.4517	10.844	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)2(CHH)(OC)	C(CCCO)(H)3	C(CCCO)(H)2	C(CH3)2(CHH)(OC)	C(CCCO)(H)3	C(CCCO)(H)2	111.4698	1.539	8	111.4698	2.367	8	111.4698	2.367	8	109.4517	10.844	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CCCH)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(O)2	C(CCCH)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(O)2	108.8440	0.000	1	108.8440	0.000	1	108.8440	0.000	1	109.4517	10.844	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:S-2:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CHHN)(CH3)(CHH)(SS)	C(CCCS)(H)3	C(CCCS)(H)2	C(CHHN)(CH3)(CHH)(SS)	C(CCCS)(H)3	C(CCCS)(H)2	111.5230	0.000	1	111.5230	0.000	1	111.5230	0.000	1	109.4517	10.844	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:1:1:	C[5]-4:C-4:C-3:S-2:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(C[5]N[5]S[5]H)(CH3)(CHH)(SRe)	C(CC[5]CS)(H)3	C(CC[5]CS)(H)2	C(C[5]N[5]S[5]H)(CH3)(CHH)(SRe)	C(CC[5]CS)(H)3	C(CC[5]CS)(H)2	109.1030	0.000	1	109.1030	0.000	1	109.1030	0.000	1	109.4517	10.844	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:1:1:	C[6]-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-1:O-1:	C(C[6]C[6]2H)(CF3)(COO)(OH)	C(CC[6]CO)(F)3	C(CC[6]CO)(O)2	C(C[6]C[6]2H)(CF3)(COO)(OH)	C(CC[6]CO)(F)3	C(CC[6]CO)(O)2	106.8275	1.378	2	106.8275	1.899	2	106.8275	1.899	2	109.4517	10.844	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:1:1:	P-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(PCOO)(CH3)(COO)(OH)	C(CCOP)(H)3	C(CCOP)(O)2	C(PCOO)(CH3)(COO)(OH)	C(CCOP)(H)3	C(CCOP)(O)2	109.1950	0.000	1	109.1950	0.000	1	109.1950	0.000	1	109.4517	10.844	23	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(CC)	C(CC3)(H)3	C(CC3)(OH)(O)	C(CH3)2(COO)(CC)	C(CC3)(H)3	C(CC3)(OH)(O)	109.1440	1.243	2	109.1440	1.545	2	109.1440	1.545	2	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CH3)(COO)(NH)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NH)	C(CCCN)(H)3	C(CCCN)(OC)(O)	108.3450	0.000	1	108.3450	0.000	1	109.9131	2.076	28	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCCN)(CH3)(COO)(NC)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CCCN)(CH3)(COO)(NC)	C(CCCN)(H)3	C(CCCN)(OC)(O)	111.1035	0.590	2	111.1035	0.349	2	109.9131	2.076	28	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(NC)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CH3)2(COO)(NC)	C(CCCN)(H)3	C(CCCN)(OC)(O)	109.7194	1.289	8	109.7194	1.662	8	109.9131	2.076	28	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(NC)	C(CCCN)(H)3	C(CCCN)(OCa)(O)	C(CH3)2(COO)(NC)	C(CCCN)(H)3	C(CCCN)(OCa)(O)	109.2005	4.410	2	109.2005	19.450	2	109.9131	2.076	28	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(NN)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CH3)2(COO)(NN)	C(CCCN)(H)3	C(CCCN)(OC)(O)	110.2001	0.589	12	110.2001	0.347	12	109.9131	2.076	28	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(NS)	C(CCCN)(H)3	C(CCCN)(OH)(O)	C(CH3)2(COO)(NS)	C(CCCN)(H)3	C(CCCN)(OH)(O)	108.9020	3.256	2	108.9020	10.598	2	109.9131	2.076	28	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CSiHH)(CH3)(COO)(NC)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NC)	C(CCCN)(H)3	C(CCCN)(OC)(O)	110.6540	0.000	1	110.6540	0.000	1	109.9131	2.076	28	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CCCO)(CF3)(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OC)(O)	C(CCCO)(CF3)(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OC)(O)	106.5795	0.378	2	106.5795	0.143	2	108.6942	1.505	12	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CCHH)(CF3)(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OC)(O)	C(CCHH)(CF3)(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OC)(O)	108.9462	0.582	4	108.9462	0.339	4	108.6942	1.505	12	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CC[5]HH)(CF3)(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OC)(O)	C(CC[5]HH)(CF3)(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OC)(O)	108.4760	0.000	1	108.4760	0.000	1	108.6942	1.505	12	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CC[6]HH)(CF3)(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OC)(O)	C(CC[6]HH)(CF3)(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OC)(O)	109.9720	0.000	1	109.9720	0.000	1	108.6942	1.505	12	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CF3)(CH3)(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OH)(O)	C(CF3)(CH3)(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OH)(O)	108.3445	0.404	2	108.3445	0.163	2	108.6942	1.505	12	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CF3)2(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OH)(O)	C(CF3)2(COO)(OH)	C(CCCO)(F)3	C(CCCO)(OH)(O)	110.1245	0.146	2	110.1245	0.021	2	108.6942	1.505	12	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CBrCC)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OH)(O)	C(CBrCC)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OH)(O)	109.0810	0.284	2	109.0810	0.081	2	110.2442	2.097	16	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OC)(O)	C(CCCH)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OC)(O)	110.0935	1.180	2	110.0935	1.393	2	110.2442	2.097	16	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OC)(O)	108.5775	2.268	2	108.5775	5.142	2	110.2442	2.097	16	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CH3)(COO)(OC)	C(CCCO)(H)3	C(CCCO)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(OC)	C(CCCO)(H)3	C(CCCO)(OC)(O)	108.9430	0.000	1	108.9430	0.000	1	110.2442	2.097	16	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OC)(O)	111.3890	0.000	1	111.3890	0.000	1	110.2442	2.097	16	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CF3)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OH)(O)	C(CF3)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OH)(O)	112.4380	0.382	2	112.4380	0.146	2	110.2442	2.097	16	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(ON)	C(CCCO)(H)3	C(CCCO)(OH)(O)	C(CH3)2(COO)(ON)	C(CCCO)(H)3	C(CCCO)(OH)(O)	111.1105	0.179	2	111.1105	0.032	2	110.2442	2.097	16	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(ON)	C(CCCO)(H)3	C(CCCO)(OPd)(O)	C(CH3)2(COO)(ON)	C(CCCO)(H)3	C(CCCO)(OPd)(O)	109.7830	1.168	2	109.7830	1.365	2	110.2442	2.097	16	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CHOO)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OC)(O)	C(CHOO)(CH3)(COO)(OH)	C(CCCO)(H)3	C(CCCO)(OC)(O)	110.7040	0.117	2	110.7040	0.014	2	110.2442	2.097	16	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:S-2:	C-4:H-1:H-1:H-1:	C-4:N-2:H-1:	C(CH3)2(CHN)(SS)	C(CCCS)(H)3	C(CCCS)(NC)(H)	C(CH3)2(CHN)(SS)	C(CCCS)(H)3	C(CCCS)(NC)(H)	111.5127	2.007	4	111.5127	4.028	4	111.5127	4.028	4	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:S-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(SC)	C(CCCS)(H)3	C(CCCS)(OH)(O)	C(CH3)2(COO)(SC)	C(CCCS)(H)3	C(CCCS)(OH)(O)	109.4337	2.323	6	109.4337	5.394	6	109.4337	5.394	6	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CH3)(COO)(OH)	C(CC[5]CO)(H)3	C(CC[5]CO)(OC)(O)	C(C[5]C[5]2H)(CH3)(COO)(OH)	C(CC[5]CO)(H)3	C(CC[5]CO)(OC)(O)	109.6700	0.000	1	109.6700	0.000	1	109.6295	0.003	2	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	C(CC[5]CO)(H)3	C(CC[5]CO)(OC)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	C(CC[5]CO)(H)3	C(CC[5]CO)(OC)(O)	109.5890	0.000	1	109.5890	0.000	1	109.6295	0.003	2	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C[6,6]-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6,6]C[6,6]2H)(CH3)(COO)(OH)	C(CC[6,6]CO)(H)3	C(CC[6,6]CO)(OH)(O)	C(C[6,6]C[6,6]2H)(CH3)(COO)(OH)	C(CC[6,6]CO)(H)3	C(CC[6,6]CO)(OH)(O)	106.7890	1.370	2	106.7890	1.878	2	106.7890	1.878	2	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C[6]-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(C[6]C[5a,6]C[6]H)(CF3)(COO)(OH)	C(CC[6]CO)(F)3	C(CC[6]CO)(OC)(O)	C(C[6]C[5a,6]C[6]H)(CF3)(COO)(OH)	C(CC[6]CO)(F)3	C(CC[6]CO)(OC)(O)	108.8350	0.000	1	108.8350	0.000	1	107.9468	0.524	4	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	C[6]-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(CF3)(COO)(OH)	C(CC[6]CO)(F)3	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CF3)(COO)(OH)	C(CC[6]CO)(F)3	C(CC[6]CO)(OC)(O)	107.6507	0.510	3	107.6507	0.260	3	107.9468	0.524	4	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:1:	Si-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(SiC3)(CH3)(COO)(OH)	C(CSiCO)(H)3	C(CSiCO)(OH)(O)	C(SiC3)(CH3)(COO)(OH)	C(CSiCO)(H)3	C(CSiCO)(OH)(O)	110.9235	0.680	2	110.9235	0.462	2	110.9235	0.462	2	109.6566	2.766	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:2:	C-4:C-4:C-3:C-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)2(COO)(CH)	C(CC3)(H)3	C(CC3)(ONi)2	C(CH3)2(COO)(CH)	C(CC3)(H)3	C(CC3)(ONi)2	111.3700	0.826	2	111.3700	0.682	2	110.1920	3.443	4	109.1014	3.447	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:2:	C-4:C-4:C-3:C-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)2(COO)(CH)	C(CC3)(H)3	C(CC3)(ORu)2	C(CH3)2(COO)(CH)	C(CC3)(H)3	C(CC3)(ORu)2	109.0140	2.024	2	109.0140	4.096	2	110.1920	3.443	4	109.1014	3.447	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:2:2:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)2(COO)(OMg)	C(CCCO)(H)3	C(CCCO)(OMg)(OC)	C(CH3)2(COO)(OMg)	C(CCCO)(H)3	C(CCCO)(OMg)(OC)	108.0108	1.196	4	108.0108	1.429	4	108.0108	1.429	4	109.1014	3.447	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:C-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(CH)	C(CC3)(H)3	C(CC3)(NCO)(O)	C(CH3)2(CNO)(CH)	C(CC3)(H)3	C(CC3)(NCO)(O)	106.5650	3.268	2	106.5650	10.681	2	107.4800	6.207	4	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:C-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(CN)	C(CC3)(H)3	C(CC3)(NHH)(O)	C(CH3)2(CNO)(CN)	C(CC3)(H)3	C(CC3)(NHH)(O)	108.3950	2.143	2	108.3950	4.590	2	107.4800	6.207	4	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:N-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(NC)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NC)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	108.6920	1.480	4	108.6920	2.190	4	108.8574	3.678	22	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:N-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(NN)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NN)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	108.9741	1.985	16	108.9741	3.941	16	108.8574	3.678	22	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:N-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(NS)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NS)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	108.2540	3.240	2	108.2540	10.497	2	108.8574	3.678	22	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:Cl-1:H-1:H-1:	C-4:N-3:O-1:	C(CClHH)(CH3)(CNO)(OH)	C(CCCO)(Cl)(H)2	C(CCCO)(NCH)(O)	C(CClHH)(CH3)(CNO)(OH)	C(CCCO)(Cl)(H)2	C(CCCO)(NCH)(O)	109.4690	0.000	1	109.4690	0.000	1	109.4690	0.000	1	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:C-3:H-1:	C(CF3)2(CCH)(OH)	C(CCCO)(F)3	C(CCCO)(CHO)(H)	C(CF3)2(CCH)(OH)	C(CCCO)(F)3	C(CCCO)(CHO)(H)	109.0145	0.262	2	109.0145	0.069	2	109.0145	0.069	2	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C-4:N-3:O-1:	C(CCHH)(CF3)(CNO)(OC)	C(CCCO)(F)3	C(CCCO)(NCH)(O)	C(CCHH)(CF3)(CNO)(OC)	C(CCCO)(F)3	C(CCCO)(NCH)(O)	106.8930	0.000	1	106.8930	0.000	1	106.8930	0.000	1	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC3)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CSiH)(H)	C(CC3)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CSiH)(H)	108.6590	0.000	1	108.6590	0.000	1	109.9910	4.580	22	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CCC)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CCC)(H)	112.8310	0.000	1	112.8310	0.000	1	109.9910	4.580	22	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CCH)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CCH)(H)	111.7913	2.595	3	111.7913	6.733	3	109.9910	4.580	22	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CHH)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CHH)(H)	109.8475	0.685	2	109.8475	0.469	2	109.9910	4.580	22	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)(OC)	C(CCCO)(H)3	C(CCCO)(CCH)(H)	C(CH3)2(CCH)(OC)	C(CCCO)(H)3	C(CCCO)(CCH)(H)	111.4850	3.519	2	111.4850	12.380	2	109.9910	4.580	22	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)(OC)	C(CCCO)(H)3	C(CCCO)(CHH)(H)	C(CH3)2(CCH)(OC)	C(CCCO)(H)3	C(CCCO)(CHH)(H)	111.7110	4.228	2	111.7110	17.880	2	109.9910	4.580	22	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CBrP)(H)	C(CH3)2(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CBrP)(H)	108.8230	0.479	2	108.8230	0.230	2	109.9910	4.580	22	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CCP)(H)	C(CH3)2(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CCP)(H)	108.6868	0.875	8	108.6868	0.765	8	109.9910	4.580	22	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CCH)(H)	C(CHHN)(CH3)(CCH)(OH)	C(CCCO)(H)3	C(CCCO)(CCH)(H)	109.7120	0.000	1	109.7120	0.000	1	109.9910	4.580	22	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCHO)(CH3)(CNO)(OH)	C(CCCO)(H)3	C(CCCO)(NCH)(O)	C(CCHO)(CH3)(CNO)(OH)	C(CCCO)(H)3	C(CCCO)(NCH)(O)	107.2970	0.000	1	107.2970	0.000	1	107.3966	7.699	8	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CClHH)(CH3)(CNO)(OH)	C(CCCO)(H)3	C(CCCO)(NCH)(O)	C(CClHH)(CH3)(CNO)(OH)	C(CCCO)(H)3	C(CCCO)(NCH)(O)	107.3890	0.000	1	107.3890	0.000	1	107.3966	7.699	8	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(ON)	C(CCCO)(H)3	C(CCCO)(NHH)(O)	C(CH3)2(CNO)(ON)	C(CCCO)(H)3	C(CCCO)(NHH)(O)	109.3535	2.020	2	109.3535	4.081	2	107.3966	7.699	8	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CH3)(CNO)(OC)	C(CCCO)(H)3	C(CCCO)(NCoC)(O)	C(CHHN)(CH3)(CNO)(OC)	C(CCCO)(H)3	C(CCCO)(NCoC)(O)	106.4450	3.583	4	106.4450	12.841	4	107.3966	7.699	8	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:S-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)(CNO)(SC)	C(CCCS)(H)3	C(CCCS)(NCC)(O)	C(CCHH)(CH3)(CNO)(SC)	C(CCCS)(H)3	C(CCCS)(NCC)(O)	110.2110	0.000	1	110.2110	0.000	1	110.2110	0.000	1	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:C-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[5]C[5]2H)(CH3)(CNO)(CC)	C(CC[5]CC)(H)3	C(CC[5]CC)(NCC)(O)	C(C[5]C[5]2H)(CH3)(CNO)(CC)	C(CC[5]CC)(H)3	C(CC[5]CC)(NCC)(O)	107.2920	0.000	1	107.2920	0.000	1	107.2920	0.000	1	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	C(CC[5]CO)(H)3	C(CC[5]CO)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	C(CC[5]CO)(H)3	C(CC[5]CO)(CCH)(H)	112.6860	0.536	2	112.6860	0.287	2	113.0390	0.517	3	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)(OC)	C(CC[5]CO)(H)3	C(CC[5]CO)(CHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(OC)	C(CC[5]CO)(H)3	C(CC[5]CO)(CHH)(H)	113.7450	0.000	1	113.7450	0.000	1	113.0390	0.517	3	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	C[6]-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(CH3)(CCH)(OH)	C(CC[6]CO)(H)3	C(CC[6]CO)(CHH)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)(OH)	C(CC[6]CO)(H)3	C(CC[6]CO)(CHH)(H)	109.3370	0.624	4	109.3370	0.389	4	109.3370	0.389	4	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:1:	P-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(PCOO)(CH3)(CNO)(OH)	C(CCOP)(H)3	C(CCOP)(NCH)(O)	C(PCOO)(CH3)(CNO)(OH)	C(CCOP)(H)3	C(CCOP)(NCH)(O)	106.6040	0.000	1	106.6040	0.000	1	106.6040	0.000	1	109.1246	5.263	70	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:3:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)2(CCC)(OH)	C(CCCO)(H)3	C(CCCO)(CCH)(CHH)	C(CH3)2(CCC)(OH)	C(CCCO)(H)3	C(CCCO)(CCH)(CHH)	112.1131	2.785	8	112.1131	7.756	8	112.1131	7.756	8	111.4619	8.015	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:3:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-3:N-3:	C(CH3)2(CCN)(OSi)	C(CCCO)(H)3	C(CCCO)(CBrC)(NCC)	C(CH3)2(CCN)(OSi)	C(CCCO)(H)3	C(CCCO)(CBrC)(NCC)	108.8570	0.938	2	108.8570	0.879	2	108.8570	0.879	2	111.4619	8.015	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:4:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(CH3)2(CCN)(OCo)	C(CCCO)(H)3	C(CCCO)(NCoC)(CH3)	C(CH3)2(CCN)(OCo)	C(CCCO)(H)3	C(CCCO)(NCoC)(CH3)	109.4433	1.004	4	109.4433	1.007	4	109.4027	1.000	10	109.4555	3.043	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:4:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(CH3)2(CCN)(OFe)	C(CCCO)(H)3	C(CCCO)(NFeC)(CH3)	C(CH3)2(CCN)(OFe)	C(CCCO)(H)3	C(CCCO)(NFeC)(CH3)	109.3757	1.092	6	109.3757	1.193	6	109.4027	1.000	10	109.4555	3.043	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:4:	C-4:C-4:C-3:S-2:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(CH3)2(CCN)(SCo)	C(CCCS)(H)3	C(CCCS)(NCoC)(CH3)	C(CH3)2(CCN)(SCo)	C(CCCS)(H)3	C(CCCS)(NCoC)(CH3)	108.4808	1.723	4	108.4808	2.970	4	109.4995	4.986	12	109.4555	3.043	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:4:	C-4:C-4:C-3:S-2:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(CH3)2(CCN)(SFe)	C(CCCS)(H)3	C(CCCS)(NFeC)(CH3)	C(CH3)2(CCN)(SFe)	C(CCCS)(H)3	C(CCCS)(NFeC)(CH3)	110.3510	1.191	2	110.3510	1.418	2	109.4995	4.986	12	109.4555	3.043	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:3:4:	C-4:C-4:C-3:S-2:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(CH3)2(CCN)(SMn)	C(CCCS)(H)3	C(CCCS)(NMnC)(CH3)	C(CH3)2(CCN)(SMn)	C(CCCS)(H)3	C(CCCS)(NMnC)(CH3)	109.8948	2.756	6	109.8948	7.596	6	109.4995	4.986	12	109.4555	3.043	22	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HO)(CH3)(CCO)(OH)	C(CCCO)(H)3	C(CCCO)(CCHH)(O)	C(CC[5]HO)(CH3)(CCO)(OH)	C(CCCO)(H)3	C(CCCO)(CCHH)(O)	105.0910	1.401	4	105.0910	1.963	4	108.8727	6.402	27	108.7663	6.144	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CH3)(CCO)(OH)	C(CCCO)(H)3	C(CCCO)(CH3)(O)	C(CC[6a]HH)(CH3)(CCO)(OH)	C(CCCO)(H)3	C(CCCO)(CH3)(O)	107.1580	0.000	1	107.1580	0.000	1	108.8727	6.402	27	108.7663	6.144	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCO)(OC)	C(CCCO)(H)3	C(CC[6]HH)(CCCO)(O)	C(CH3)2(CCO)(OC)	C(CCCO)(H)3	C(CC[6]HH)(CCCO)(O)	109.2735	3.999	2	109.2735	15.990	2	108.8727	6.402	27	108.7663	6.144	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCO)(OH)	C(CCCO)(H)3	C(CCCO)(CCHH)(O)	C(CH3)2(CCO)(OH)	C(CCCO)(H)3	C(CCCO)(CCHH)(O)	109.8118	1.943	14	109.8118	3.775	14	108.8727	6.402	27	108.7663	6.144	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCO)(OH)	C(CCCO)(H)3	C(CC[5,6]HH)(CCCO)(O)	C(CH3)2(CCO)(OH)	C(CCCO)(H)3	C(CC[5,6]HH)(CCCO)(O)	109.3730	2.382	4	109.3730	5.675	4	108.8727	6.402	27	108.7663	6.144	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCO)(OH)	C(CCCO)(H)3	C(CC[5a]HH)(CCCO)(O)	C(CH3)2(CCO)(OH)	C(CCCO)(H)3	C(CC[5a]HH)(CCCO)(O)	109.3190	2.066	2	109.3190	4.269	2	108.8727	6.402	27	108.7663	6.144	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:1:	C[5]-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	C(CC[5]CO)(H)3	C(CC[5]CO)(CH3)(O)	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	C(CC[5]CO)(H)3	C(CC[5]CO)(CH3)(O)	106.5740	0.000	1	106.5740	0.000	1	106.5740	0.000	1	108.7663	6.144	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:1:	C[6]-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[6]C[6]N[6]H)(CH3)(CCO)(OH)	C(CC[6]CO)(H)3	C(CC[6]CO)(CH3)(O)	C(C[6]C[6]N[6]H)(CH3)(CCO)(OH)	C(CC[6]CO)(H)3	C(CC[6]CO)(CH3)(O)	108.0840	0.000	1	108.0840	0.000	1	108.0840	0.000	1	108.7663	6.144	29	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:2:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:C-2:	C(CH3)2(CCC)(OGe)	C(CCCO)(H)3	C(CCCO)(CC3)(CW)	C(CH3)2(CCC)(OGe)	C(CCCO)(H)3	C(CCCO)(CC3)(CW)	111.5035	0.968	2	111.5035	0.937	2	111.5035	0.937	2	108.4972	6.099	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:2:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:O-2:	C(CH3)2(CCO)(OC)	C(CCCO)(H)3	C(CCCO)2(OLi)	C(CH3)2(CCO)(OC)	C(CCCO)(H)3	C(CCCO)2(OLi)	106.9940	0.902	4	106.9940	0.814	4	106.9940	0.814	4	108.4972	6.099	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCCN)(CH3)(CCC)(OH)	C(CCCO)(H)3	C(CCCO)(CH3)(CHH)	C(CCCN)(CH3)(CCC)(OH)	C(CCCO)(H)3	C(CCCO)(CH3)(CHH)	111.9610	0.000	1	111.9610	0.000	1	111.2779	2.532	7	110.6741	2.787	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCHN)(CH3)(CCC)(OH)	C(CCCO)(H)3	C(CCCO)(CH3)(CCH)	C(CCHN)(CH3)(CCC)(OH)	C(CCCO)(H)3	C(CCCO)(CH3)(CCH)	112.1470	0.000	2	112.1470	0.000	2	111.2779	2.532	7	110.6741	2.787	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CC[3]HO)(CH3)(CCC)(OH)	C(CCCO)(H)3	C(CCCO)(CH3)(CCH)	C(CC[3]HO)(CH3)(CCC)(OH)	C(CCCO)(H)3	C(CCCO)(CH3)(CCH)	109.5190	0.000	1	109.5190	0.000	1	111.2779	2.532	7	110.6741	2.787	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)2(CCC)(OH)	C(CCCO)(H)3	C(CCCO)(CCHH)(CCH)	C(CH3)2(CCC)(OH)	C(CCCO)(H)3	C(CCCO)(CCHH)(CCH)	110.8695	3.125	2	110.8695	9.764	2	111.2779	2.532	7	110.6741	2.787	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:3:	C-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CHHO)(CH3)(CCC)(OH)	C(CCCO)(H)3	C(CCCO)(CCHH)(CCH)	C(CHHO)(CH3)(CCC)(OH)	C(CCCO)(H)3	C(CCCO)(CCHH)(CCH)	111.4320	0.000	1	111.4320	0.000	1	111.2779	2.532	7	110.6741	2.787	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:1:1:1:	4:4:3:	C[6]-4:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(C[6]C[6]O[6]H)(CH3)(CCC)(OH)	C(CC[6]CO)(H)3	C(CC[6]CO)(CH3)(CHH)	C(C[6]C[6]O[6]H)(CH3)(CCC)(OH)	C(CC[6]CO)(H)3	C(CC[6]CO)(CH3)(CHH)	109.6175	1.374	4	109.6175	1.887	4	109.6175	1.887	4	110.6741	2.787	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:2:1:1:	4:2:1:	C[6]-4:C-4:C-3:O-2:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(CHHO)(COO)(OH)	C(CC[6]CO)(OH)(H)2	C(CC[6]CO)(OH)(O)	C(C[6]C[6]2H)(CHHO)(COO)(OH)	C(CC[6]CO)(OH)(H)2	C(CC[6]CO)(OH)(O)	107.8230	0.000	1	107.8230	0.000	1	107.8230	0.000	1	107.8230	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:2:1:1:	4:4:1:	C[5]-4:C-4:C-3:O-2:	C-4:O-2:H-1:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	C(CC[5]CO)(OH)(H)2	C(CC[5]CO)(CCCH)(O)	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	C(CC[5]CO)(OH)(H)2	C(CC[5]CO)(CCCH)(O)	110.2275	0.416	2	110.2275	0.173	2	110.2275	0.173	2	110.2275	0.173	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:2:1:1:	4:4:3:	C-4:C-4:C-3:O-2:	C-4:O-2:H-1:H-1:	C-4:C-4:C-3:	C(CHHO)(CH3)(CCC)(OH)	C(CCCO)(OH)(H)2	C(CCCO)(CCHH)(CCH)	C(CHHO)(CH3)(CCC)(OH)	C(CCCO)(OH)(H)2	C(CCCO)(CCHH)(CCH)	108.6860	0.000	1	108.6860	0.000	1	108.6860	0.000	1	108.6860	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	2:4:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)2(COO)(OH)	C(CCCO)(COO)(H)2	C(OC[5])(CCCO)(O)	C(CCHH)2(COO)(OH)	C(CCCO)(COO)(H)2	C(OC[5])(CCCO)(O)	111.3380	0.470	2	111.3380	0.220	2	111.3380	0.220	2	111.3380	0.220	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CF3)(CCH)(OH)	C(CCCO)(CCO)(H)2	C(CC[6a]H)(CCCO)(H)	C(CCHH)(CF3)(CCH)(OH)	C(CCCO)(CCO)(H)2	C(CC[6a]H)(CCCO)(H)	111.4850	0.000	1	111.4850	0.000	1	111.4850	0.000	1	111.4850	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	4:1:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(CFFH)(COO)(OH)	C(CCCO)(CCC)(H)2	C(CCCO)(O)2	C(CCHH)(CFFH)(COO)(OH)	C(CCCO)(CCC)(H)2	C(CCCO)(O)2	111.8840	0.000	1	111.8840	0.000	1	110.2663	1.647	27	110.2663	1.647	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	4:1:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)2(COO)(OH)	C(CCCO)(COO)(H)2	C(CCCO)(O)2	C(CCHH)2(COO)(OH)	C(CCCO)(COO)(H)2	C(CCCO)(O)2	110.2040	1.267	26	110.2040	1.604	26	110.2663	1.647	27	110.2663	1.647	27	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(OH)	C(CCCO)(COO)(H)2	C(CCCO)(OC)(O)	C(CCCH)(CCHH)(COO)(OH)	C(CCCO)(COO)(H)2	C(CCCO)(OC)(O)	112.8950	0.000	1	112.8950	0.000	1	110.1152	5.474	63	110.1152	5.474	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)(OAl)	C(CCCO)(COO)(H)2	C(CCCO)(OAl)(O)	C(CCHH)2(COO)(OAl)	C(CCCO)(COO)(H)2	C(CCCO)(OAl)(O)	109.8225	3.524	4	109.8225	12.416	4	110.1152	5.474	63	110.1152	5.474	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)(OFe)	C(CCCO)(COO)(H)2	C(CCCO)(OFe)(O)	C(CCHH)2(COO)(OFe)	C(CCCO)(COO)(H)2	C(CCCO)(OFe)(O)	109.6095	3.369	2	109.6095	11.353	2	110.1152	5.474	63	110.1152	5.474	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)(OH)	C(CCCO)(COO)(H)2	C(CCCO)(OC)(O)	C(CCHH)2(COO)(OH)	C(CCCO)(COO)(H)2	C(CCCO)(OC)(O)	110.6683	0.721	6	110.6683	0.520	6	110.1152	5.474	63	110.1152	5.474	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)(OH)	C(CCCO)(COO)(H)2	C(CCCO)(OH)(O)	C(CCHH)2(COO)(OH)	C(CCCO)(COO)(H)2	C(CCCO)(OH)(O)	110.0555	2.245	30	110.0555	5.041	30	110.1152	5.474	63	110.1152	5.474	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)(OMo)	C(CCCO)(COO)(H)2	C(CCCO)(OC)(O)	C(CCHH)2(COO)(OMo)	C(CCCO)(COO)(H)2	C(CCCO)(OC)(O)	109.6080	0.161	2	109.6080	0.026	2	110.1152	5.474	63	110.1152	5.474	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)(OMo)	C(CCCO)(COO)(H)2	C(CCCO)(OMo)(O)	C(CCHH)2(COO)(OMo)	C(CCCO)(COO)(H)2	C(CCCO)(OMo)(O)	109.0971	2.950	12	109.0971	8.700	12	110.1152	5.474	63	110.1152	5.474	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]CH)(CCHH)(COO)(OSi)	C(CCCO)(COO)(H)2	C(CCCO)(OC)(O)	C(CC[5a]CH)(CCHH)(COO)(OSi)	C(CCCO)(COO)(H)2	C(CCCO)(OC)(O)	111.8230	0.000	1	111.8230	0.000	1	110.1152	5.474	63	110.1152	5.474	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHH)(COO)(OH)	C(CCCO)(CCO)(H)2	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(OH)	C(CCCO)(CCO)(H)2	C(CCCO)(OC)(O)	111.5540	0.604	3	111.5540	0.365	3	110.1152	5.474	63	110.1152	5.474	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)(OH)	C(CCCO)(COO)(H)2	C(CCCO)(OH)(O)	C(CC[6a]HH)(CCHH)(COO)(OH)	C(CCCO)(COO)(H)2	C(CCCO)(OH)(O)	112.6560	0.049	2	112.6560	0.002	2	110.1152	5.474	63	110.1152	5.474	63	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CH3)(CCH)(OH)	C(CCCO)(NHS)(H)2	C(CCCO)(CCH)(H)	C(CHHN)(CH3)(CCH)(OH)	C(CCCO)(NHS)(H)2	C(CCCO)(CCH)(H)	111.0100	0.000	1	111.0100	0.000	1	111.0100	0.000	1	111.0100	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:2:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(COO)(OC)(H)	C(CCCO)(OC)(O)	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(COO)(OC)(H)	C(CCCO)(OC)(O)	111.2440	0.000	1	111.2440	0.000	1	111.4715	0.104	2	111.4715	0.104	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:2:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(COO)(OH)(H)	C(CCCO)(OC)(O)	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(COO)(OH)(H)	C(CCCO)(OC)(O)	111.6990	0.000	1	111.6990	0.000	1	111.4715	0.104	2	111.4715	0.104	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:3:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(OH)	C(CCCO)(CCH)(CNO)(H)	C(CCCO)(OC)(O)	C(CCCH)(CCHH)(COO)(OH)	C(CCCO)(CCH)(CNO)(H)	C(CCCO)(OC)(O)	107.2540	0.000	1	107.2540	0.000	1	107.2540	0.000	1	106.6775	0.665	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:3:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHN)(COO)(OH)	C(CCCO)(COO)(NHS)(H)	C(CCCO)(OC)(O)	C(CC[6a]HH)(CCHN)(COO)(OH)	C(CCCO)(COO)(NHS)(H)	C(CCCO)(OC)(O)	106.1010	0.000	1	106.1010	0.000	1	106.1010	0.000	1	106.6775	0.665	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:3:1:	4:4:3:	C-4:C-4:C-3:O-2:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:	C(CCHN)(CH3)(CCC)(OH)	C(CCCO)(COO)(NHS)(H)	C(CCCO)(CH3)(CCH)	C(CCHN)(CH3)(CCC)(OH)	C(CCCO)(COO)(NHS)(H)	C(CCCO)(CH3)(CCH)	109.7420	0.000	2	109.7420	0.000	2	109.7420	0.000	2	109.7420	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:3:3:2:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-3:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(CCH)(COO)(OSi)	C(CCCO)(OC)(O)	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(CCH)(COO)(OSi)	C(CCCO)(OC)(O)	114.9870	0.000	1	114.9870	0.000	1	114.9870	0.000	1	114.9870	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:O-2:	C-4:C-4:Cl-1:H-1:	O-2:C-4:O-1:	C(CClCH)(CH3)(COO)(OH)	C(CCCO)(CH3)(Cl)(H)	C(OC[6])(CCCO)(O)	C(CClCH)(CH3)(COO)(OH)	C(CCCO)(CH3)(Cl)(H)	C(OC[6])(CCCO)(O)	109.1340	0.000	1	109.1340	0.000	1	109.1340	0.000	1	109.8627	0.437	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)2(COO)(OH)	C(CCCO)(CCHH)(H)2	C(OC[5])(CCCO)(O)	C(CCHH)2(COO)(OH)	C(CCCO)(CCHH)(H)2	C(OC[5])(CCCO)(O)	110.2270	0.277	2	110.2270	0.077	2	110.2270	0.077	2	109.8627	0.437	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(CCHH)(H)2	C(CC[6]H)(CCCO)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(CCHH)(H)2	C(CC[6]H)(CCCO)(H)	110.1220	0.000	1	110.1220	0.000	1	109.0810	2.167	2	109.7189	0.981	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CH3)(CCH)(OH)	C(CC[3]HH)(CCCO)(H)2	C(CC[5]H)(CCCO)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CC[3]HH)(CCCO)(H)2	C(CC[5]H)(CCCO)(H)	108.0400	0.000	1	108.0400	0.000	1	109.0810	2.167	2	109.7189	0.981	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:O-2:	S-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CHHS)(CH3)(CNO)(OH)	C(SC[6a]OO)(CCCO)(H)2	C(NC[6a]H)(CCCO)(O)	C(CHHS)(CH3)(CNO)(OH)	C(SC[6a]OO)(CCCO)(H)2	C(NC[6a]H)(CCCO)(O)	109.9740	0.803	5	109.9740	0.645	5	109.9740	0.645	5	109.7189	0.981	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:1:1:	C[5]-4:C-4:C-3:O-2:	C-4:N-4:H-1:H-1:	C-4:O-1:O-1:	C(C[5]C[5]O[5]H)(CHHN)(COO)(OH)	C(CC[5]CO)(NCCH)(H)2	C(CC[5]CO)(O)2	C(C[5]C[5]O[5]H)(CHHN)(COO)(OH)	C(CC[5]CO)(NCCH)(H)2	C(CC[5]CO)(O)2	111.3230	1.448	2	111.3230	2.097	2	111.3230	2.097	2	111.3230	2.097	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:N-2:	C-4:Si-4:H-1:H-1:	C-4:O-2:O-1:	C(CSiHH)(CH3)(COO)(NC)	C(CCCN)(SiC3)(H)2	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NC)	C(CCCN)(SiC3)(H)2	C(CCCN)(OC)(O)	108.6710	0.000	1	108.6710	0.000	1	108.6710	0.000	1	109.0138	1.663	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:Br-1:H-1:	C-4:O-2:O-1:	C(CBrCH)(CCHO)(COO)(OH)	C(CCCO)(CCHH)(Br)(H)	C(CCCO)(OC)(O)	C(CBrCH)(CCHO)(COO)(OH)	C(CCCO)(CCHH)(Br)(H)	C(CCCO)(OC)(O)	109.5780	0.000	1	109.5780	0.000	1	109.3090	0.145	2	109.0138	1.663	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:Br-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CBrCH)(COO)(OH)	C(CC[6a]HH)(CCCO)(Br)(H)	C(CCCO)(OC)(O)	C(CC[6a]HO)(CBrCH)(COO)(OH)	C(CC[6a]HH)(CCCO)(Br)(H)	C(CCCO)(OC)(O)	109.0400	0.000	1	109.0400	0.000	1	109.3090	0.145	2	109.0138	1.663	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(OH)	C(CC[6]HH)(CCCO)(H)2	C(CCCO)(OC)(O)	C(CCCH)(CCHH)(COO)(OH)	C(CC[6]HH)(CCCO)(H)2	C(CCCO)(OC)(O)	106.8020	0.000	1	106.8020	0.000	1	108.3870	3.843	3	109.0138	1.663	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(OH)	C(CC[6a]CH)(CCCO)(H)2	C(CCCO)(OC)(O)	C(CCCH)(CCHH)(COO)(OH)	C(CC[6a]CH)(CCCO)(H)2	C(CCCO)(OC)(O)	110.5790	0.000	1	110.5790	0.000	1	108.3870	3.843	3	109.0138	1.663	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCHO)(COO)(OH)	C(CCCO)(CCHH)(H)2	C(CCCO)(OC)(O)	C(CCHH)(CCHO)(COO)(OH)	C(CCCO)(CCHH)(H)2	C(CCCO)(OC)(O)	107.7800	0.000	1	107.7800	0.000	1	108.3870	3.843	3	109.0138	1.663	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:O-2:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(CCCH)(COO)(OH)	C(C[5]C[5]N[5]H)(CCCO)(H)2	C(CCCO)(OH)(O)	C(CC[5]HH)(CCCH)(COO)(OH)	C(C[5]C[5]N[5]H)(CCCO)(H)2	C(CCCO)(OH)(O)	108.4650	0.000	1	108.4650	0.000	1	108.4650	0.000	1	109.0138	1.663	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:2:1:	C-4:Si-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:O-2:H-1:	C(CCHH)(SiC3)(CHO)(OH)	C(CN[5a]HH)(CSiCO)(H)2	C(CSiCO)(OH)(H)	C(CCHH)(SiC3)(CHO)(OH)	C(CN[5a]HH)(CSiCO)(H)2	C(CSiCO)(OH)(H)	110.9170	0.000	1	110.9170	0.000	1	110.9170	0.000	1	109.0138	1.663	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[5]-4:C-4:C-3:O-2:	C-4:C-4:Br-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	C(CC[6a]HH)(CC[5]CO)(Br)(H)	C(CC[5]CO)(OC)(O)	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	C(CC[6a]HH)(CC[5]CO)(Br)(H)	C(CC[5]CO)(OC)(O)	109.2920	0.000	1	109.2920	0.000	1	109.2920	0.000	1	109.0138	1.663	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:C-2:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)2(CCH)(CN)	C(CCHH)(CC3)(H)2	C(CC3)(CHH)(H)	C(CCHH)2(CCH)(CN)	C(CCHH)(CC3)(H)2	C(CC3)(CHH)(H)	110.2950	0.530	2	110.2950	0.281	2	110.2950	0.281	2	111.5777	18.308	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)(OH)	C(CC[5]HH)(CCCO)(H)2	C(CCCO)(CHH)(H)	C(CCCH)(CCHH)(CCH)(OH)	C(CC[5]HH)(CCCO)(H)2	C(CCCO)(CHH)(H)	107.2420	0.000	1	107.2420	0.000	1	109.2070	2.534	10	111.5777	18.308	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(OH)	C(CCCH)(CCCO)(H)2	C(CCCO)(CCH)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CCCH)(CCCO)(H)2	C(CCCO)(CCH)(H)	109.3125	0.168	2	109.3125	0.028	2	109.2070	2.534	10	111.5777	18.308	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(CCHH)(H)2	C(CCCO)(CCH)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(CCHH)(H)2	C(CCCO)(CCH)(H)	108.6550	0.000	1	108.6550	0.000	1	109.2070	2.534	10	111.5777	18.308	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(CCHO)(H)2	C(CCCO)(CCC)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CCCO)(CCHO)(H)2	C(CCCO)(CCC)(H)	111.8230	0.000	1	111.8230	0.000	1	109.2070	2.534	10	111.5777	18.308	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(OH)	C(CC[6]HH)(CCCO)(H)2	C(CCCO)(CHH)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CC[6]HH)(CCCO)(H)2	C(CCCO)(CHH)(H)	107.5220	0.344	2	107.5220	0.118	2	109.2070	2.534	10	111.5777	18.308	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]CO)(CCHH)(CCH)(OC)	C(CCCO)(CH3)(H)2	C(CCCO)(CHH)(H)	C(CC[6a]CO)(CCHH)(CCH)(OC)	C(CCCO)(CH3)(H)2	C(CCCO)(CHH)(H)	108.8550	0.000	1	108.8550	0.000	1	109.2070	2.534	10	111.5777	18.308	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCHH)(CCH)(OH)	C(CCCO)(CH3)(H)2	C(CCCO)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(OH)	C(CCCO)(CH3)(H)2	C(CCCO)(CHH)(H)	110.9130	0.040	2	110.9130	0.002	2	109.2070	2.534	10	111.5777	18.308	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CF3)(CNO)(OC)	C(CCCH)(CCCO)(H)2	C(CCCO)(NCH)(O)	C(CCHH)(CF3)(CNO)(OC)	C(CCCH)(CCCO)(H)2	C(CCCO)(NCH)(O)	110.2770	0.000	1	110.2770	0.000	1	110.2770	0.000	1	111.5777	18.308	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:O-2:	N-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CHHN)(CH3)(CNO)(OC)	C(NCoCC)(CCCO)(H)2	C(CCCO)(NCoC)(O)	C(CHHN)(CH3)(CNO)(OC)	C(NCoCC)(CCCO)(H)2	C(CCCO)(NCoC)(O)	117.8217	3.795	4	117.8217	14.406	4	117.8217	14.406	4	111.5777	18.308	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:S-2:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)(CNO)(SC)	C(CCCS)(CF3)(H)2	C(CCCS)(NCC)(O)	C(CCHH)(CH3)(CNO)(SC)	C(CCCS)(CF3)(H)2	C(CCCS)(NCC)(O)	117.4990	0.000	1	117.4990	0.000	1	117.4990	0.000	1	111.5777	18.308	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[5]-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	C(CC[5]CO)(CH3)(H)2	C(CC[5]CO)(CHH)(H)	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	C(CC[5]CO)(CH3)(H)2	C(CC[5]CO)(CHH)(H)	108.2540	0.000	1	108.2540	0.000	1	108.2540	0.000	1	111.5777	18.308	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)2(CCC)(OH)	C(CCCO)(CCHH)(H)2	C(CCCO)(CH3)(CHH)	C(CCHH)2(CCC)(OH)	C(CCCO)(CCHH)(H)2	C(CCCO)(CH3)(CHH)	112.2080	0.000	1	112.2080	0.000	1	111.7040	0.508	2	111.7040	0.508	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:1:1:	4:4:3:	C-4:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)2(CCC)(OH)	C(CCCO)(CH3)(H)2	C(CCCO)(CH3)(CHH)	C(CCHH)2(CCC)(OH)	C(CCCO)(CH3)(H)2	C(CCCO)(CH3)(CHH)	111.2000	0.000	1	111.2000	0.000	1	111.7040	0.508	2	111.7040	0.508	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:2:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-2:H-1:	C-3:C-4:H-1:	C(CCCH)(CH3)(CCH)(OC)	C(CCCO)(CH3)(CC)(H)	C(CC[6a]H)(CCCO)(H)	C(CCCH)(CH3)(CCH)(OC)	C(CCCO)(CH3)(CC)(H)	C(CC[6a]H)(CCCO)(H)	110.0890	0.000	1	110.0890	0.000	1	110.0890	0.000	1	109.4940	5.528	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:2:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(CH3)(CCH)(OH)	C(CCCH)(CCCO)(OH)(H)	C(CC[6]H)(CCCO)(H)	C(CCHO)(CH3)(CCH)(OH)	C(CCCH)(CCCO)(OH)(H)	C(CC[6]H)(CCCO)(H)	107.6645	0.384	2	107.6645	0.147	2	109.2957	8.056	3	109.4940	5.528	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:2:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:C-4:O-2:H-1:	C-3:C-4:H-1:	C(CCHO)(CH3)(CCH)(OH)	C(CC[6]HH)(CCCO)(OH)(H)	C(CC[6]H)(CCCO)(H)	C(CCHO)(CH3)(CCH)(OH)	C(CC[6]HH)(CCCO)(OH)(H)	C(CC[6]H)(CCCO)(H)	112.5580	0.000	1	112.5580	0.000	1	109.2957	8.056	3	109.4940	5.528	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:N-2:	C-4:C-4:N-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHN)(COO)(NC)	C(CCCN)(CCHH)(NS)(H)	C(CCCN)(OH)(O)	C(CC[6a]HH)(CCHN)(COO)(NC)	C(CCCN)(CCHH)(NS)(H)	C(CCCN)(OH)(O)	110.7200	0.000	1	110.7200	0.000	1	110.7200	0.000	1	108.9280	7.717	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CBrCH)(CCHO)(COO)(OH)	C(CCCO)(CCHH)(OH)(H)	C(CCCO)(OC)(O)	C(CBrCH)(CCHO)(COO)(OH)	C(CCCO)(CCHH)(OH)(H)	C(CCCO)(OC)(O)	110.6690	0.000	1	110.6690	0.000	1	108.3307	9.435	3	108.9280	7.717	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(CCHO)(OSi)(H)	C(CCCO)(OC)(O)	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(CCHO)(OSi)(H)	C(CCCO)(OC)(O)	104.8520	0.000	1	104.8520	0.000	1	108.3307	9.435	3	108.9280	7.717	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHH)(CCHO)(COO)(OH)	C(CCCH)(CCCO)(OH)(H)	C(CCCO)(OC)(O)	C(CCHH)(CCHO)(COO)(OH)	C(CCCH)(CCCO)(OH)(H)	C(CCCO)(OC)(O)	109.4710	0.000	1	109.4710	0.000	1	108.3307	9.435	3	108.9280	7.717	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:2:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:O-2:H-1:	C-4:N-3:O-1:	C(CCHO)(CH3)(CNO)(OH)	C(CCCO)(CH3)(OH)(H)	C(CCCO)(NCH)(O)	C(CCHO)(CH3)(CNO)(OH)	C(CCCO)(CH3)(OH)(H)	C(CCCO)(NCH)(O)	108.2440	0.000	1	108.2440	0.000	1	108.2440	0.000	1	108.2440	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:O-2:	C[5]-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[5]HO)(CH3)(CCO)(OH)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C(CCCO)(CCHH)(O)	C(CC[5]HO)(CH3)(CCO)(OH)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C(CCCO)(CCHH)(O)	110.3563	1.026	4	110.3563	1.052	4	110.3563	1.052	4	110.3563	1.052	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:2:1:	4:4:3:	C-4:C-4:C-3:O-2:	C[3]-4:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CC[3]HO)(CH3)(CCC)(OH)	C(C[3]C[3]O[3]H)(CCCO)(OSi)(H)	C(CCCO)(CH3)(CCH)	C(CC[3]HO)(CH3)(CCC)(OH)	C(C[3]C[3]O[3]H)(CCCO)(OSi)(H)	C(CCCO)(CH3)(CCH)	111.2010	0.000	1	111.2010	0.000	1	111.2010	0.000	1	111.2010	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:3:1:	3:4:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-3:H-1:	C-3:C-4:O-1:	C(CCCH)(CH3)(CCO)(OH)	C(CCCO)(CH3)(CCH)(H)	C(CN[5]O)(CCCO)(O)	C(CCCH)(CH3)(CCO)(OH)	C(CCCO)(CH3)(CCH)(H)	C(CN[5]O)(CCCO)(O)	109.9100	0.000	1	109.9100	0.000	1	109.9100	0.000	1	109.9100	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:N-2:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CH3)(COO)(NH)	C(CCCN)(CH3)(CCH)(H)	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NH)	C(CCCN)(CH3)(CCH)(H)	C(CCCN)(OC)(O)	108.5770	0.000	1	108.5770	0.000	1	108.5770	0.000	1	109.9972	3.494	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-3:Br-1:	C-4:O-2:O-1:	C(CBrCC)(CH3)(COO)(OH)	C(CCCO)(CH3)(COO)(Br)	C(CCCO)(OH)(O)	C(CBrCC)(CH3)(COO)(OH)	C(CCCO)(CH3)(COO)(Br)	C(CCCO)(OH)(O)	111.8535	1.429	2	111.8535	2.042	2	111.8535	2.042	2	109.9972	3.494	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(OH)	C(CCCO)(CCHH)(COO)(H)	C(CCCO)(OC)(O)	C(CCCH)(CCHH)(COO)(OH)	C(CCCO)(CCHH)(COO)(H)	C(CCCO)(OC)(O)	109.2960	0.000	1	109.2960	0.000	1	109.2960	0.000	1	109.9972	3.494	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:3:1:	4:2:1:	C-4:Si-4:C-3:O-2:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(SiC3)(COO)(OH)	C(CSiCO)(CH3)(CCH)(H)	C(CSiCO)(OC)(O)	C(CCCH)(SiC3)(COO)(OH)	C(CSiCO)(CH3)(CCH)(H)	C(CSiCO)(OC)(O)	108.4060	0.000	1	108.4060	0.000	1	108.4060	0.000	1	109.9972	3.494	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:3:2:	4:2:1:	C-4:C-4:C-3:N-2:	C-4:C-4:C-3:N-2:	C-4:O-2:O-1:	C(CCCN)(CH3)(COO)(NC)	C(CCCN)(CH3)(COO)(NC)	C(CCCN)(OC)(O)	C(CCCN)(CH3)(COO)(NC)	C(CCCN)(CH3)(COO)(NC)	C(CCCN)(OC)(O)	108.7785	0.496	2	108.7785	0.246	2	109.3822	0.784	4	109.8540	8.662	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:3:2:	4:2:1:	C-4:C-4:C-3:N-2:	C-4:C-4:C-3:N-2:	C-4:O-2:O-1:	C(CC[6a]HH)(CCCN)(COO)(NC)	C(CC[6a]HH)(CCCN)(COO)(NC)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCCN)(COO)(NC)	C(CC[6a]HH)(CCCN)(COO)(NC)	C(CCCN)(OC)(O)	109.9860	0.805	2	109.9860	0.648	2	109.3822	0.784	4	109.8540	8.662	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:3:2:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(OC)(O)	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(CCHO)(COO)(OSi)	C(CCCO)(OC)(O)	112.7080	4.965	2	112.7080	24.654	2	112.7080	24.654	2	109.8540	8.662	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:3:2:	4:2:1:	C[6]-4:C-4:C-3:O-2:	C[6]-4:C-4:C-3:O-2:	C-4:O-2:O-1:	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	C(CC[6]CO)(OC)(O)	107.9435	3.024	2	107.9435	9.146	2	107.9435	9.146	2	109.8540	8.662	8	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:4:1:	4:1:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-4:H-1:	C-4:O-1:O-1:	C(CCCH)(CH3)(COO)(OH)	C(CCCO)(CH3)2(H)	C(CCCO)(O)2	C(CCCH)(CH3)(COO)(OH)	C(CCCO)(CH3)2(H)	C(CCCO)(O)2	110.1990	0.000	1	110.1990	0.000	1	110.1990	0.000	1	110.1990	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:4:1:	4:2:1:	C-4:C-4:C-3:N-2:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCCH)(COO)(NPd)	C(CCCN)(CH3)2(H)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCCH)(COO)(NPd)	C(CCCN)(CH3)2(H)	C(CCCN)(OC)(O)	107.7560	0.000	1	107.7560	0.000	1	107.7560	0.000	1	108.0208	2.599	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:4:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(OH)	C(CCCO)(CCHH)2(H)	C(CCCO)(OC)(O)	C(CCCH)(CCHH)(COO)(OH)	C(CCCO)(CCHH)2(H)	C(CCCO)(OC)(O)	110.1080	0.000	1	110.1080	0.000	1	108.0870	3.436	4	108.0208	2.599	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:4:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(CH3)(COO)(OH)	C(CCCH)(CCCO)(CH3)(H)	C(CCCO)(OC)(O)	C(CCCH)(CH3)(COO)(OH)	C(CCCH)(CCCO)(CH3)(H)	C(CCCO)(OC)(O)	107.6280	2.141	2	107.6280	4.584	2	108.0870	3.436	4	108.0208	2.599	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:4:1:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(CCCH)(COO)(OH)	C(CCCO)(CH3)2(H)	C(CCCO)(OH)(O)	C(CC[5]HH)(CCCH)(COO)(OH)	C(CCCO)(CH3)2(H)	C(CCCO)(OH)(O)	106.9840	0.000	1	106.9840	0.000	1	108.0870	3.436	4	108.0208	2.599	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:4:1:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)(OH)	C(CC[5]HH)(CCCO)(CH3)(H)	C(CCCO)(CHH)(H)	C(CCCH)(CCHH)(CCH)(OH)	C(CC[5]HH)(CCCO)(CH3)(H)	C(CCCO)(CHH)(H)	106.6380	0.000	1	106.6380	0.000	1	106.6380	0.000	1	106.6380	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:4:2:	4:2:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	C(CCCO)(CF3)(COO)(OH)	C(CC[6a]HO)(CCCO)(CCHH)(OH)	C(CCCO)(OC)(O)	C(CCCO)(CF3)(COO)(OH)	C(CC[6a]HO)(CCCO)(CCHH)(OH)	C(CCCO)(OC)(O)	113.5490	1.201	2	113.5490	1.442	2	113.5490	1.442	2	113.5490	1.442	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:4:3:	4:4:3:	C-4:C-4:C-3:O-2:	C-4:C-4:C-4:N-3:	C-4:C-4:C-3:	C(CCCN)(CH3)(CCC)(OH)	C(CCCO)(CCHH)(CCHO)(NHS)	C(CCCO)(CH3)(CHH)	C(CCCN)(CH3)(CCC)(OH)	C(CCCO)(CCHH)(CCHO)(NHS)	C(CCCO)(CH3)(CHH)	111.3440	0.000	1	111.3440	0.000	1	111.3440	0.000	1	111.3440	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:4:4:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CC3)(CH3)(CCH)(OH)	C(CCCO)(CH3)3	C(CCCO)(CSiH)(H)	C(CC3)(CH3)(CCH)(OH)	C(CCCO)(CH3)3	C(CCCO)(CSiH)(H)	110.4710	0.000	1	110.4710	0.000	1	110.4710	0.000	1	106.4410	1.820	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:4:4:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-4:C-4:	C-4:N-3:H-1:	C(CC3)2(CHN)(OCo)	C(CCCO)(CH3)3	C(CCCO)(NCoC)(H)	C(CC3)2(CHN)(OCo)	C(CCCO)(CH3)3	C(CCCO)(NCoC)(H)	106.6472	0.699	4	106.6472	0.488	4	106.1531	0.622	14	106.4410	1.820	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:4:4:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-4:C-4:	C-4:N-3:H-1:	C(CC3)2(CHN)(OCr)	C(CCCO)(CH3)3	C(CCCO)(NCrC)(H)	C(CC3)2(CHN)(OCr)	C(CCCO)(CH3)3	C(CCCO)(NCrC)(H)	105.9895	0.916	2	105.9895	0.839	2	106.1531	0.622	14	106.4410	1.820	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:4:4:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-4:C-4:	C-4:N-3:H-1:	C(CC3)2(CHN)(OMn)	C(CCCO)(CH3)3	C(CCCO)(NMnC)(H)	C(CC3)2(CHN)(OMn)	C(CCCO)(CH3)3	C(CCCO)(NMnC)(H)	105.3960	0.365	4	105.3960	0.133	4	106.1531	0.622	14	106.4410	1.820	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:2:	4:4:4:4:	4:3:1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-4:C-4:	C-4:N-3:H-1:	C(CC3)2(CHN)(ONi)	C(CCCO)(CH3)3	C(CCCO)(NNiC)(H)	C(CC3)2(CHN)(ONi)	C(CCCO)(CH3)3	C(CCCO)(NNiC)(H)	106.4980	0.726	4	106.4980	0.528	4	106.1531	0.622	14	106.4410	1.820	15	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	2:4:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	O-2:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CHHO)(CCH)(COO)	C(OC[5a])(CC3)(H)2	C(CC[5a]C)(CC3)(H)	C(CCHH)(CHHO)(CCH)(COO)	C(OC[5a])(CC3)(H)2	C(CC[5a]C)(CC3)(H)	111.9590	0.000	1	111.9590	0.000	1	111.9590	0.000	1	111.9590	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	2:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	O-2:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CHHO)(CCH)(COO)	C(OC[5a])(CC3)(H)2	C(CC3)(OC)(O)	C(CCHH)(CHHO)(CCH)(COO)	C(OC[5a])(CC3)(H)2	C(CC3)(OC)(O)	108.8770	0.000	1	108.8770	0.000	1	108.8770	0.000	1	109.4184	0.933	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	2:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	Se-2:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CSeHH)2(COO)2	C(SePt)(CC3)(H)2	C(CC3)(OC)(O)	C(CSeHH)2(COO)2	C(SePt)(CC3)(H)2	C(CC3)(OC)(O)	109.4861	1.009	8	109.4861	1.019	8	109.4861	1.019	8	109.4184	0.933	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:3:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]2H)(CCHH)(COO)2	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC3)(H)	C(CC3)(OC)(O)	C(CC[6a]2H)(CCHH)(COO)2	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC3)(H)	C(CC3)(OC)(O)	110.0055	1.725	2	110.0055	2.974	2	110.0055	2.974	2	108.4389	2.925	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:3:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:N-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CCHH)(COO)2	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	C(CC3)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)2	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	C(CC3)(OC)(O)	107.9167	0.545	3	107.9167	0.297	3	107.8122	1.926	5	108.4389	2.925	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:3:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:N-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CC[5]HH)(COO)2	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	C(CC3)(OC)(O)	C(CC[6a]HN)(CC[5]HH)(COO)2	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	C(CC3)(OC)(O)	107.6555	2.651	2	107.6555	7.028	2	107.8122	1.926	5	108.4389	2.925	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	2:4:1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)2(COO)2	C(CC[6a]C)(CC3)(H)2	C(OC[6,6])(CC3)(O)	C(CCHH)2(COO)2	C(CC[6a]C)(CC3)(H)2	C(OC[6,6])(CC3)(O)	110.3075	2.945	2	110.3075	8.674	2	110.3075	8.674	2	109.3480	4.433	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	2:4:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[6a]HH)(CCHH)(COO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(OC[6])(CC3)(O)	C(CC[6a]HH)(CCHH)(COO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(OC[6])(CC3)(O)	108.3885	0.971	2	108.3885	0.943	2	108.3885	0.943	2	109.3480	4.433	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C(CC[5a]HH)2(CC[6a]O)(COO)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(C[6a]C[6a]2)(CC3)(O)	C(CC[5a]HH)2(CC[6a]O)(COO)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(C[6a]C[6a]2)(CC3)(O)	108.4760	0.390	2	108.4760	0.152	2	108.4760	0.152	2	109.1243	2.076	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:H-1:	C(CC[6a]HH)2(CHN)(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(NNiC)(CC3)(H)	C(CC[6a]HH)2(CHN)(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(NNiC)(CC3)(H)	108.5040	0.307	2	108.5040	0.094	2	108.5040	0.094	2	109.1243	2.076	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	N-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CHHN)(CCH)(COO)	C(NC[5a]S)(CC3)(H)2	C(CC[5a]C[6a])(CC3)(H)	C(CCHH)(CHHN)(CCH)(COO)	C(NC[5a]S)(CC3)(H)2	C(CC[5a]C[6a])(CC3)(H)	111.1555	0.142	2	111.1555	0.020	2	111.1555	0.020	2	109.1243	2.076	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	3:4:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CCCH)(CNO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(NC[6a]H)(CCCN)(O)	C(CC[6a]HH)(CCCH)(CNO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(NC[6a]H)(CCCN)(O)	107.5990	0.000	1	107.5990	0.000	1	107.5990	0.000	1	109.1243	2.076	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:1:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6a]HH)2(COO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(O)2	C(CC[6a]HH)2(COO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(O)2	107.7680	1.725	2	107.7680	2.977	2	107.7680	2.977	2	107.7680	2.977	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(CCH)(COO)	C(CC[6a]O)(CC3)(H)2	C(CC3)(OC)(O)	C(CCHH)2(CCH)(COO)	C(CC[6a]O)(CC3)(H)2	C(CC3)(OC)(O)	108.7920	0.000	1	108.7920	0.000	1	108.7123	0.407	3	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(CCHH)(COO)2	C(CC[6a]C)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)(COO)2	C(CC[6a]C)(CC3)(H)2	C(CC3)(OC)(O)	108.6725	0.897	2	108.6725	0.805	2	108.7123	0.407	3	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(CCHH)(COO)2	C(C[5a]C[5a]2)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[5a]HH)(CCHH)(COO)2	C(C[5a]C[5a]2)(CC3)(H)2	C(CC3)(OC)(O)	109.0450	1.186	4	109.0450	1.406	4	108.6519	3.647	8	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(CC[6a]CH)(COO)2	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC3)(OC)(O)	C(CC[5a]HH)(CC[6a]CH)(COO)2	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC3)(OC)(O)	108.8680	0.008	2	108.8680	0.000	2	108.6519	3.647	8	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)2(CC[6a]O)(COO)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC3)(OC)(O)	C(CC[5a]HH)2(CC[6a]O)(COO)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC3)(OC)(O)	107.6495	4.311	2	107.6495	18.587	2	108.6519	3.647	8	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C(C[6]C[6]2)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C(C[6]C[6]2)(CC3)(H)2	C(CC3)(OC)(O)	108.2470	0.000	1	108.2470	0.000	1	108.2470	0.000	1	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	109.2782	1.146	6	109.2782	1.313	6	109.2262	2.749	39	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	110.3530	0.000	1	110.3530	0.000	1	109.2262	2.749	39	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CN[5a]HH)(COO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6a]HH)(CN[5a]HH)(COO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	107.8167	2.564	4	107.8167	6.575	4	109.2262	2.749	39	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)2(CCO)(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6a]HH)2(CCO)(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	108.7188	1.978	8	108.7188	3.914	8	109.2262	2.749	39	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)2(CHN)(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(ONi)(O)	C(CC[6a]HH)2(CHN)(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(ONi)(O)	109.1835	1.473	2	109.1835	2.169	2	109.2262	2.749	39	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)2(COO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6a]HH)2(COO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	109.7468	1.417	16	109.7468	2.007	16	109.2262	2.749	39	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)2(COO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OFe)(O)	C(CC[6a]HH)2(COO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OFe)(O)	109.2330	1.694	2	109.2330	2.870	2	109.2262	2.749	39	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	N-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CHHN)(CCH)(COO)	C(NC[5a]S)(CC3)(H)2	C(CC3)(OC)(O)	C(CCHH)(CHHN)(CCH)(COO)	C(NC[5a]S)(CC3)(H)2	C(CC3)(OC)(O)	113.9075	0.117	2	113.9075	0.014	2	113.9075	0.014	2	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CN[5a]HH)(COO)2	C(N[5a]C[5a,6a]C[5a])(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6a]HH)(CN[5a]HH)(COO)2	C(N[5a]C[5a,6a]C[5a])(CC3)(H)2	C(CC3)(OC)(O)	108.8430	4.384	4	108.8430	19.217	4	108.8430	19.217	4	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	113.2400	0.000	1	113.2400	0.000	1	109.7218	2.922	18	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)(NCC)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(NCC)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	109.0520	0.000	2	109.0520	0.000	2	109.7218	2.922	18	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	107.0590	0.020	2	107.0590	0.000	2	109.7218	2.922	18	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHN)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OH)(O)	C(CC[6a]HH)(CCHN)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OH)(O)	110.4603	0.552	3	110.4603	0.305	3	109.7218	2.922	18	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	110.8800	2.828	2	110.8800	8.000	2	109.7218	2.922	18	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)2(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	C(CC[6a]HH)2(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	109.3195	0.997	6	109.3195	0.994	6	109.7218	2.922	18	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)2(COO)(NOO)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	C(CC[6a]HH)2(COO)(NOO)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(OC)(O)	110.2365	1.679	2	110.2365	2.820	2	109.7218	2.922	18	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[5]-4:C-4:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	C(C[6a]C[6a]2)(CC[5]CN)(H)2	C(CC[5]CN)(OC)(O)	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	C(C[6a]C[6a]2)(CC[5]CN)(H)2	C(CC[5]CN)(OC)(O)	109.5870	0.000	1	109.5870	0.000	1	109.5870	0.000	1	109.3577	3.869	76	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(CCO)	C(CC[6]O)(CC3)(H)2	C(CC3)(CHH)(H)	C(CCHH)(CH3)(CCH)(CCO)	C(CC[6]O)(CC3)(H)2	C(CC3)(CHH)(H)	105.1750	0.000	1	105.1750	0.000	1	107.4705	10.539	2	107.4148	3.201	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)2(CCH)(COO)	C(CC[6a]O)(CC3)(H)2	C(CC3)(CHP)(H)	C(CCHH)2(CCH)(COO)	C(CC[6a]O)(CC3)(H)2	C(CC3)(CHP)(H)	109.7660	0.000	1	109.7660	0.000	1	107.4705	10.539	2	107.4148	3.201	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(NCH)(O)	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(NCH)(O)	106.1570	0.000	1	106.1570	0.000	1	107.3777	1.127	3	107.4148	3.201	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(NHN)(O)	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(NHN)(O)	107.9880	0.140	2	107.9880	0.020	2	107.3777	1.127	3	107.4148	3.201	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:3:2:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:	C(CC[6a]HH)2(CCO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(CHH)(OSi)	C(CC[6a]HH)2(CCO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(CHH)(OSi)	110.2780	0.707	2	110.2780	0.500	2	110.2780	0.500	2	110.2780	0.500	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCH)(CCO)	C(CC[6]O)(CC3)(H)2	C(CC[5,6]CH)(CC3)(O)	C(CCHH)(CH3)(CCH)(CCO)	C(CC[6]O)(CC3)(H)2	C(CC[5,6]CH)(CC3)(O)	110.4810	0.000	1	110.4810	0.000	1	110.4810	0.000	1	110.2281	5.736	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C[6]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C(C[6]C[6]2)(CC3)(H)2	C(CC3)2(O)	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C(C[6]C[6]2)(CC3)(H)2	C(CC3)2(O)	111.9900	0.000	1	111.9900	0.000	1	111.9900	0.000	1	110.2281	5.736	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)2(O)	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)2(O)	109.3710	0.000	1	109.3710	0.000	1	110.0938	6.310	15	110.2281	5.736	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)2(CCO)(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)2(O)	C(CC[6a]HH)2(CCO)(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)2(O)	110.5934	2.902	8	110.5934	8.421	8	110.0938	6.310	15	110.2281	5.736	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)2(CCO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(CH3)(O)	C(CC[6a]HH)2(CCO)2	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(CH3)(O)	109.5482	2.240	6	109.5482	5.016	6	110.0938	6.310	15	110.2281	5.736	17	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CCHH)(COO)2	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC3)(OC)(O)	C(CC[6a]HO)(CCHH)(COO)2	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC3)(OC)(O)	108.7325	0.394	2	108.7325	0.155	2	108.7325	0.155	2	108.7325	0.155	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:2:1:	4:4:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CH3)(CCO)(NCH)	C(C[6a]C[6a]2)(CCCN)(OH)(H)	C(CCCN)(CH3)(O)	C(CC[6a]HO)(CH3)(CCO)(NCH)	C(C[6a]C[6a]2)(CCCN)(OH)(H)	C(CCCN)(CH3)(O)	111.3170	0.000	1	111.3170	0.000	1	111.3170	0.000	1	111.3170	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHH)(COO)(NHS)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(NHS)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CCCN)(OC)(O)	107.2810	2.275	2	107.2810	5.178	2	108.2880	2.744	7	107.8765	3.315	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CF3)(COO)(NHH)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CF3)(COO)(NHH)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CCCN)(OC)(O)	108.9895	0.620	2	108.9895	0.385	2	108.2880	2.744	7	107.8765	3.315	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CCCN)(OC)(O)	108.4917	1.970	3	108.4917	3.883	3	108.2880	2.744	7	107.8765	3.315	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(NHS)(H)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(NHS)(H)	C(CCCN)(OC)(O)	105.4720	1.229	2	105.4720	1.510	2	107.1565	4.477	4	107.8765	3.315	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CH3)(COO)(NOO)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	C(CCCN)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(NOO)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	C(CCCN)(OC)(O)	109.3750	0.000	1	109.3750	0.000	1	107.1565	4.477	4	107.8765	3.315	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:3:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CH3)(COO)(NOO)	C(C[6a]C[6a]2)(CCCN)(NHP)(H)	C(CCCN)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(NOO)	C(C[6a]C[6a]2)(CCCN)(NHP)(H)	C(CCCN)(OC)(O)	108.3070	0.000	1	108.3070	0.000	1	107.1565	4.477	4	107.8765	3.315	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:3:1:	4:4:1:	C-4:C-4:C-3:N-3:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:O-1:	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C(CCCN)(CH3)(O)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C(CCCN)(CH3)(O)	105.8670	0.000	1	105.8670	0.000	1	105.8670	0.000	1	105.8670	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:4:1:	2:4:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:C-4:H-1:	S-2:C-4:O-1:	C(CC[6a]CH)(CH3)(COO)(COS)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(SC[6a])(CC3)(O)	C(CC[6a]CH)(CH3)(COO)(COS)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(SC[6a])(CC3)(O)	108.5100	0.000	1	108.5100	0.000	1	108.5100	0.000	1	108.5100	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:4:1:	4:1:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:O-1:	C(CC[6a]CH)(CH3)(CHO)(NCN)	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CCCN)(H)(O)	C(CC[6a]CH)(CH3)(CHO)(NCN)	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CCCN)(H)(O)	111.9570	0.000	1	111.9570	0.000	1	111.9570	0.000	1	111.9570	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(CC[6a]CH)(COO)2	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC3)(OC)(O)	C(CC[5a]HH)(CC[6a]CH)(COO)2	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC3)(OC)(O)	108.6390	1.409	2	108.6390	1.984	2	108.7360	1.376	4	109.6237	7.230	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)(CCO)(COO)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(CCO)(COO)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC3)(OC)(O)	107.8070	0.000	1	107.8070	0.000	1	108.7360	1.376	4	109.6237	7.230	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)(COO)(COS)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(COS)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC3)(OC)(O)	109.8590	0.000	1	109.8590	0.000	1	108.7360	1.376	4	109.6237	7.230	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHH)(COO)(NOO)	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(NOO)	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CCCN)(OC)(O)	114.7580	0.000	1	114.7580	0.000	1	111.3990	22.566	2	109.6237	7.230	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:4:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CCCN)(OC)(O)	108.0400	0.000	1	108.0400	0.000	1	111.3990	22.566	2	109.6237	7.230	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	3:4:4:1:	4:4:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CH3)(CCO)(COO)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC3)(CH3)(O)	C(CC[6a]CH)(CH3)(CCO)(COO)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC3)(CH3)(O)	109.0510	0.000	1	109.0510	0.000	1	109.0510	0.000	1	109.0510	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	2:3:4:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	O-2:C-3:C-4:	C(CH3)2(CCO)(COO)	C(CC3)(H)3	C(OC[6a])(CZnH)(CC3)	C(CH3)2(CCO)(COO)	C(CC3)(H)3	C(OC[6a])(CZnH)(CC3)	111.1870	3.132	2	111.1870	9.812	2	111.1870	9.812	2	111.1870	9.812	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:H-1:	C(CC3)(CH3)(CHN)2	C(CC3)(H)3	C(NC[6a])(CC3)(H)	C(CC3)(CH3)(CHN)2	C(CC3)(H)3	C(NC[6a])(CC3)(H)	109.1980	1.532	2	109.1980	2.346	2	109.1980	2.346	2	109.1490	13.594	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	S-2:C-4:O-1:	C(CC[6a]CH)(CH3)(COO)(COS)	C(CC3)(H)3	C(SC[6a])(CC3)(O)	C(CC[6a]CH)(CH3)(COO)(COS)	C(CC3)(H)3	C(SC[6a])(CC3)(O)	111.7390	0.000	1	111.7390	0.000	1	110.6780	40.251	3	109.1490	13.594	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	S-2:C-4:O-1:	C(CH3)2(CNO)(COS)	C(CC3)(H)3	C(SC[6a])(CC3)(O)	C(CH3)2(CNO)(COS)	C(CC3)(H)3	C(SC[6a])(CC3)(O)	110.1475	8.878	2	110.1475	78.814	2	110.6780	40.251	3	109.1490	13.594	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	N-2:C-4:O-1:	C(CH3)2(CNO)(NHS)	C(CCCN)(H)3	C(NC[6a])(CCCN)(O)	C(CH3)2(CNO)(NHS)	C(CCCN)(H)3	C(NC[6a])(CCCN)(O)	109.1170	1.601	2	109.1170	2.563	2	109.1170	2.563	2	109.1490	13.594	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)2(COO)(NHS)	C(CCCN)(H)3	C(ON[5])(CCCN)(O)	C(CH3)2(COO)(NHS)	C(CCCN)(H)3	C(ON[5])(CCCN)(O)	106.8385	2.375	2	106.8385	5.641	2	106.8385	5.641	2	109.1490	13.594	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	2:4:3:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	O-2:C-4:C-3:	C(CH3)2(CCO)(COO)	C(CC3)(H)3	C(OC[6a])(CC3)(CCI)	C(CH3)2(CCO)(COO)	C(CC3)(H)3	C(OC[6a])(CC3)(CCI)	110.6495	0.880	2	110.6495	0.775	2	110.6495	0.775	2	110.6495	0.775	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)2(CCH)(CNO)	C(CC3)(H)3	C(CC[6a]H)(CC3)(H)	C(CH3)2(CCH)(CNO)	C(CC3)(H)3	C(CC[6a]H)(CC3)(H)	111.1800	3.018	2	111.1800	9.108	2	109.8373	5.770	6	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)2(CCH)(COO)	C(CC3)(H)3	C(CC[6a]Br)(CC3)(H)	C(CH3)2(CCH)(COO)	C(CC3)(H)3	C(CC[6a]Br)(CC3)(H)	107.7595	0.466	2	107.7595	0.217	2	109.8373	5.770	6	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)2(CCH)(COO)	C(CC3)(H)3	C(CC[6a]H)(CC3)(H)	C(CH3)2(CCH)(COO)	C(CC3)(H)3	C(CC[6a]H)(CC3)(H)	110.5725	2.491	2	110.5725	6.206	2	109.8373	5.770	6	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(COO)	C(CC3)(H)3	C(NC[5]H)(CC3)(O)	C(CH3)2(CNO)(COO)	C(CC3)(H)3	C(NC[5]H)(CC3)(O)	110.2968	2.850	4	110.2968	8.120	4	108.3118	3.862	64	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(COS)	C(CC3)(H)3	C(NC[6a]C)(CC3)(O)	C(CH3)2(CNO)(COS)	C(CC3)(H)3	C(NC[6a]C)(CC3)(O)	109.0530	1.078	2	109.0530	1.161	2	108.3118	3.862	64	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)2	C(CC3)(H)3	C(NC[5]H)(CC3)(O)	C(CH3)2(CNO)2	C(CC3)(H)3	C(NC[5]H)(CC3)(O)	108.2952	1.440	26	108.2952	2.073	26	108.3118	3.862	64	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)2	C(CC3)(H)3	C(NC[6a]B)(CC3)(O)	C(CH3)2(CNO)2	C(CC3)(H)3	C(NC[6a]B)(CC3)(O)	109.5053	2.634	6	109.5053	6.940	6	108.3118	3.862	64	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)2	C(CC3)(H)3	C(NC[6a]C)(CC3)(O)	C(CH3)2(CNO)2	C(CC3)(H)3	C(NC[6a]C)(CC3)(O)	109.2603	1.968	10	109.2603	3.873	10	108.3118	3.862	64	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)2	C(CC3)(H)3	C(NCoC)(CC3)(O)	C(CH3)2(CNO)2	C(CC3)(H)3	C(NCoC)(CC3)(O)	106.1172	0.880	4	106.1172	0.775	4	108.3118	3.862	64	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)2	C(CC3)(H)3	C(NCrC)(CC3)(O)	C(CH3)2(CNO)2	C(CC3)(H)3	C(NCrC)(CC3)(O)	108.3162	0.607	4	108.3162	0.368	4	108.3118	3.862	64	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)2	C(CC3)(H)3	C(NFeC)(CC3)(O)	C(CH3)2(CNO)2	C(CC3)(H)3	C(NFeC)(CC3)(O)	106.2022	0.727	8	106.2022	0.529	8	108.3118	3.862	64	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:F-1:F-1:F-1:	C-3:C-4:H-1:	C(CHHN)(CF3)(CCH)(NHS)	C(CCCN)(F)3	C(CC[6a]H)(CCCN)(H)	C(CHHN)(CF3)(CCH)(NHS)	C(CCCN)(F)3	C(CC[6a]H)(CCCN)(H)	110.5760	5.322	2	110.5760	28.320	2	110.5760	28.320	2	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(NC[5]H)(CCCN)(O)	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(NC[5]H)(CCCN)(O)	108.6090	1.740	36	108.6090	3.029	36	108.7631	3.220	80	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(NC[6]H)(CCCN)(O)	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(NC[6]H)(CCCN)(O)	108.7657	1.767	4	108.7657	3.121	4	108.7631	3.220	80	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(NC[6a]C)(CCCN)(O)	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(NC[6a]C)(CCCN)(O)	109.6950	0.332	2	109.6950	0.110	2	108.7631	3.220	80	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(NC[6a]H)(CCCN)(O)	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(NC[6a]H)(CCCN)(O)	108.8702	1.849	32	108.8702	3.420	32	108.7631	3.220	80	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(NHH)	C(CCCN)(H)3	C(NC[6a]H)(CCCN)(O)	C(CH3)2(CNO)(NHH)	C(CCCN)(H)3	C(NC[6a]H)(CCCN)(O)	107.2833	0.856	4	107.2833	0.733	4	108.7631	3.220	80	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)2(CNO)(NOO)	C(CCCN)(H)3	C(NC[6a]H)(CCCN)(O)	C(CH3)2(CNO)(NOO)	C(CCCN)(H)3	C(NC[6a]H)(CCCN)(O)	111.8440	0.025	2	111.8440	0.001	2	108.7631	3.220	80	108.6393	3.835	152	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	3:4:4:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CH3)(CCC)(COO)	C(CC3)(H)3	C(CC[6a]H)(CC3)(CH3)	C(CCHH)(CH3)(CCC)(COO)	C(CC3)(H)3	C(CC[6a]H)(CC3)(CH3)	109.1880	0.000	1	109.1880	0.000	1	109.1880	0.000	1	109.1880	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)2(CCC)(CHH)	C(CC3)(H)3	C(CC3)(H)2	C(CH3)2(CCC)(CHH)	C(CC3)(H)3	C(CC3)(H)2	107.7835	0.053	2	107.7835	0.003	2	108.9173	4.560	10	109.2398	5.783	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)2(CHH)(COO)	C(CC3)(H)3	C(CC3)(H)2	C(CH3)2(CHH)(COO)	C(CC3)(H)3	C(CC3)(H)2	109.2007	2.324	8	109.2007	5.403	8	108.9173	4.560	10	109.2398	5.783	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)2(CHH)(NNO)	C(CCCN)(H)3	C(CCCN)(H)2	C(CH3)2(CHH)(NNO)	C(CCCN)(H)3	C(CCCN)(H)2	111.7175	0.605	2	111.7175	0.366	2	110.4785	2.252	4	109.2398	5.783	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(CH3)2(CHH)(NPS)	C(CCCN)(H)3	C(CCCN)(H)2	C(CH3)2(CHH)(NPS)	C(CCCN)(H)3	C(CCCN)(H)2	109.2395	0.499	2	109.2395	0.249	2	110.4785	2.252	4	109.2398	5.783	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:H-1:O-1:	C(CC[6a]CH)(CH3)(CHO)(NCN)	C(CCCN)(H)3	C(CCCN)(H)(O)	C(CC[6a]CH)(CH3)(CHO)(NCN)	C(CCCN)(H)3	C(CCCN)(H)(O)	103.4620	0.000	1	103.4620	0.000	1	103.4620	0.000	1	109.2398	5.783	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:1:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CH3)2(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(O)2	C(CH3)2(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(O)2	109.0905	4.576	2	109.0905	20.937	2	109.0905	20.937	2	109.2398	5.783	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:1:1:	C[4]-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(C[4]C[4,6]C[4]H)(CH3)(CHH)2	C(CC[4]CC)(H)3	C(CC[4]CC)(H)2	C(C[4]C[4,6]C[4]H)(CH3)(CHH)2	C(CC[4]CC)(H)3	C(CC[4]CC)(H)2	109.7965	0.564	2	109.7965	0.318	2	109.7965	0.318	2	109.2398	5.783	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:1:1:	P-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(PClBC)(CH3)(CHH)2	C(CCCP)(H)3	C(CCCP)(H)2	C(PClBC)(CH3)(CHH)2	C(CCCP)(H)3	C(CCCP)(H)2	110.8565	0.392	2	110.8565	0.154	2	110.8565	0.154	2	109.2398	5.783	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(CCC)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCC)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	108.8910	0.000	1	108.8910	0.000	1	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(CCO)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCO)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	107.1830	0.000	1	107.1830	0.000	1	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(CNO)(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	C(CCHH)(CH3)(CNO)(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	104.6240	0.000	1	104.6240	0.000	1	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)2	C(CC3)(H)3	C(CC3)(OC)(O)	C(CCHH)(CH3)(COO)2	C(CC3)(H)3	C(CC3)(OC)(O)	109.1675	3.898	4	109.1675	15.198	4	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)(CCO)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(CCO)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	108.5940	0.000	1	108.5940	0.000	1	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)(COO)(COS)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(COS)	C(CC3)(H)3	C(CC3)(OC)(O)	108.8840	0.000	1	108.8840	0.000	1	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(CCH)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CH3)2(CCH)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	110.1280	1.588	2	110.1280	2.522	2	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(CCH)(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	C(CH3)2(CCH)(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	109.2470	1.068	2	109.2470	1.140	2	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(CCH)(COO)	C(CC3)(H)3	C(CC3)(OPd)(O)	C(CH3)2(CCH)(COO)	C(CC3)(H)3	C(CC3)(OPd)(O)	108.9575	2.136	2	108.9575	4.563	2	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(CCO)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CH3)2(CCO)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	107.6517	1.527	4	107.6517	2.333	4	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(CHH)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CH3)2(CHH)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	108.5200	0.427	2	108.5200	0.182	2	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(CHH)(COO)	C(CC3)(H)3	C(CC3)(OCo)(O)	C(CH3)2(CHH)(COO)	C(CC3)(H)3	C(CC3)(OCo)(O)	110.7955	0.838	2	110.7955	0.702	2	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(CNO)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CH3)2(CNO)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	110.0517	3.225	4	110.0517	10.400	4	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)2	C(CC3)(H)3	C(CC3)(OC)(O)	C(CH3)2(COO)2	C(CC3)(H)3	C(CC3)(OC)(O)	109.2497	0.581	7	109.2497	0.337	7	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)2	C(CC3)(H)3	C(CC3)(OH)(O)	C(CH3)2(COO)2	C(CC3)(H)3	C(CC3)(OH)(O)	108.7562	1.357	4	108.7562	1.842	4	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)2	C(CC3)(H)3	C(CC3)(ONi)(O)	C(CH3)2(COO)2	C(CC3)(H)3	C(CC3)(ONi)(O)	109.4848	2.104	4	109.4848	4.425	4	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)2	C(CC3)(H)3	C(CC3)(OPt)(O)	C(CH3)2(COO)2	C(CC3)(H)3	C(CC3)(OPt)(O)	108.3495	1.856	2	108.3495	3.445	2	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CSiHH)(CH3)(COO)2	C(CC3)(H)3	C(CC3)(OC)(O)	C(CSiHH)(CH3)(COO)2	C(CC3)(H)3	C(CC3)(OC)(O)	108.8287	1.761	3	108.8287	3.101	3	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CSiHH)(CH3)(COO)2	C(CC3)(H)3	C(CC3)(OH)(O)	C(CSiHH)(CH3)(COO)2	C(CC3)(H)3	C(CC3)(OH)(O)	109.3684	1.071	5	109.3684	1.147	5	109.0134	3.435	52	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CCHH)(CF3)(COO)(NHH)	C(CCCN)(F)3	C(CCCN)(OC)(O)	C(CCHH)(CF3)(COO)(NHH)	C(CCCN)(F)3	C(CCCN)(OC)(O)	106.7590	0.000	1	106.7590	0.000	1	107.0917	0.089	3	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:F-1:F-1:F-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CF3)(COO)(NHH)	C(CCCN)(F)3	C(CCCN)(OC)(O)	C(CC[6a]CH)(CF3)(COO)(NHH)	C(CCCN)(F)3	C(CCCN)(OC)(O)	107.2580	0.113	2	107.2580	0.013	2	107.0917	0.089	3	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:N-2:O-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NC)(O)	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NC)(O)	108.7575	1.978	6	108.7575	3.912	6	108.7575	3.912	6	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CH3)(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(OC)(O)	108.3550	0.000	1	108.3550	0.000	1	108.9556	6.406	159	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CH3)(COO)(NOO)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NOO)	C(CCCN)(H)3	C(CCCN)(OC)(O)	110.2500	0.000	1	110.2500	0.000	1	108.9556	6.406	159	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(OC)(O)	111.8920	2.208	3	111.8920	4.873	3	108.9556	6.406	159	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CH3)(COO)(NOO)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(NOO)	C(CCCN)(H)3	C(CCCN)(OC)(O)	110.6450	0.160	2	110.6450	0.026	2	108.9556	6.406	159	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(OC)(O)	108.9129	2.574	105	108.9129	6.626	105	108.9556	6.406	159	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(OH)(O)	C(CH3)2(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(OH)(O)	108.6724	2.639	16	108.6724	6.964	16	108.9556	6.406	159	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(NCO)	C(CCCN)(H)3	C(CCCN)(OH)(O)	C(CH3)2(COO)(NCO)	C(CCCN)(H)3	C(CCCN)(OH)(O)	107.7350	0.593	2	107.7350	0.351	2	108.9556	6.406	159	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(NCS)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCS)	C(CCCN)(H)3	C(CCCN)(OC)(O)	108.5065	7.899	2	108.5065	62.396	2	108.9556	6.406	159	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(NHN)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CH3)2(COO)(NHN)	C(CCCN)(H)3	C(CCCN)(OC)(O)	109.0575	3.389	2	109.0575	11.486	2	108.9556	6.406	159	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(COO)(NHS)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CH3)2(COO)(NHS)	C(CCCN)(H)3	C(CCCN)(OC)(O)	108.6259	2.319	14	108.6259	5.377	14	108.9556	6.406	159	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(CH3)(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(OH)(O)	C(CHHO)(CH3)(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(OH)(O)	110.2045	1.764	2	110.2045	3.113	2	108.9556	6.406	159	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(CH3)(COO)(NHS)	C(CCCN)(H)3	C(CCCN)(OH)(O)	C(CHHO)(CH3)(COO)(NHS)	C(CCCN)(H)3	C(CCCN)(OH)(O)	109.8080	0.000	1	109.8080	0.000	1	108.9556	6.406	159	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CSiHH)(CH3)(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NCH)	C(CCCN)(H)3	C(CCCN)(OC)(O)	109.0233	1.589	8	109.0233	2.524	8	108.9556	6.406	159	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:S-2:O-1:	C(CH3)2(COS)(NCH)	C(CCCN)(H)3	C(CCCN)(SS)(O)	C(CH3)2(COS)(NCH)	C(CCCN)(H)3	C(CCCN)(SS)(O)	108.1562	3.035	4	108.1562	9.210	4	108.1562	9.210	4	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	C(CC[5]CC)(H)3	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	C(CC[5]CC)(H)3	C(CC[5]CC)(OC)(O)	108.1920	0.348	2	108.1920	0.121	2	108.6165	0.424	4	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(CH3)(COO)2	C(CC[5]CC)(H)3	C(CC[5]CC)(OC)(O)	C(C[5]C[5]N[5]H)(CH3)(COO)2	C(CC[5]CC)(H)3	C(CC[5]CC)(OC)(O)	109.0410	0.656	2	109.0410	0.431	2	108.6165	0.424	4	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:S-2:O-1:	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	C(CC[5]CC)(H)3	C(CC[5]CC)(SC[6a])(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	C(CC[5]CC)(H)3	C(CC[5]CC)(SC[6a])(O)	113.6820	0.007	2	113.6820	0.000	2	113.6820	0.000	2	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	C(CC[5]CN)(H)3	C(CC[5]CN)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	C(CC[5]CN)(H)3	C(CC[5]CN)(OC)(O)	113.3890	0.000	1	113.3890	0.000	1	110.7955	13.452	2	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C[5]-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	C(CC[5]CN)(H)3	C(CC[5]CN)(OC)(O)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	C(CC[5]CN)(H)3	C(CC[5]CN)(OC)(O)	108.2020	0.000	1	108.2020	0.000	1	110.7955	13.452	2	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:1:	C[6]-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	C(CC[6]CN)(H)3	C(CC[6]CN)(OC)(O)	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	C(CC[6]CN)(H)3	C(CC[6]CN)(OC)(O)	107.9030	0.000	1	107.9030	0.000	1	107.9030	0.000	1	108.9717	5.672	233	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)2(CHH)(COO)	C(CC3)(H)3	C(CC3)(ONi)2	C(CH3)2(CHH)(COO)	C(CC3)(H)3	C(CC3)(ONi)2	110.7325	2.988	4	110.7325	8.930	4	110.7325	8.930	4	110.7325	8.930	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(CCO)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CCHH)(CH3)(CCH)(CCO)	C(CC3)(H)3	C(CC3)(CHH)(H)	111.5660	0.000	1	111.5660	0.000	1	110.6943	5.692	27	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)(CCO)	C(CC3)(H)3	C(CC3)(CCH)(H)	C(CH3)2(CCH)(CCO)	C(CC3)(H)3	C(CC3)(CCH)(H)	110.7291	2.108	24	110.7291	4.445	24	110.6943	5.692	27	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)(COO)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CH3)2(CCH)(COO)	C(CC3)(H)3	C(CC3)(CHH)(H)	109.8405	6.597	2	109.8405	43.515	2	110.6943	5.692	27	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)(CNO)(COO)	C(CC3)(H)3	C(CC3)(NCH)(O)	C(CCHH)(CH3)(CNO)(COO)	C(CC3)(H)3	C(CC3)(NCH)(O)	108.6750	0.000	1	108.6750	0.000	1	110.4257	7.939	9	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CCH)(CNO)	C(CC3)(H)3	C(CC3)(NHH)(O)	C(CH3)2(CCH)(CNO)	C(CC3)(H)3	C(CC3)(NHH)(O)	110.5290	2.277	2	110.5290	5.184	2	110.4257	7.939	9	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CCO)(CNO)	C(CC3)(H)3	C(CC3)(NCC)(O)	C(CH3)2(CCO)(CNO)	C(CC3)(H)3	C(CC3)(NCC)(O)	108.8580	1.462	2	108.8580	2.138	2	110.4257	7.939	9	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)2	C(CC3)(H)3	C(CC3)(NCH)(O)	C(CH3)2(CNO)2	C(CC3)(H)3	C(CC3)(NCH)(O)	111.5955	3.773	4	111.5955	14.238	4	110.4257	7.939	9	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NCC)(O)	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NCC)(O)	107.4460	0.000	1	107.4460	0.000	1	108.5706	3.196	532	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	109.0741	0.750	9	109.0741	0.563	9	108.5706	3.196	532	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCCH)(CH3)(CNO)(NHH)	C(CCCN)(H)3	C(CCCN)(NHH)(O)	C(CCCH)(CH3)(CNO)(NHH)	C(CCCN)(H)3	C(CCCN)(NHH)(O)	109.4710	0.000	1	109.4710	0.000	1	108.5706	3.196	532	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	111.0330	0.000	1	111.0330	0.000	1	108.5706	3.196	532	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NHN)(O)	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NHN)(O)	109.6870	0.911	2	109.6870	0.829	2	108.5706	3.196	532	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NCC)(O)	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NCC)(O)	109.4345	0.586	4	109.4345	0.343	4	108.5706	3.196	532	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	108.5216	1.786	484	108.5216	3.189	484	108.5706	3.196	532	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NHH)(O)	C(CH3)2(CNO)(NCH)	C(CCCN)(H)3	C(CCCN)(NHH)(O)	108.8268	1.400	8	108.8268	1.960	8	108.5706	3.196	532	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)2(CNO)(NHS)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NHS)	C(CCCN)(H)3	C(CCCN)(NCH)(O)	108.9908	2.341	22	108.9908	5.481	22	108.5706	3.196	532	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	C(CC[5]CN)(H)3	C(CC[5]CN)(NCH)(O)	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	C(CC[5]CN)(H)3	C(CC[5]CN)(NCH)(O)	110.1520	0.000	1	110.1520	0.000	1	110.1520	0.000	1	108.7035	3.616	569	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)2(CCO)2	C(CC3)(H)3	C(CC3)(CHH)(OSi)	C(CH3)2(CCO)2	C(CC3)(H)3	C(CC3)(CHH)(OSi)	110.7655	3.014	2	110.7655	9.087	2	110.7655	9.087	2	110.7655	9.087	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)2(CCC)(CHH)	C(CC3)(H)3	C(CC3)(CCH)(CHN)	C(CH3)2(CCC)(CHH)	C(CC3)(H)3	C(CC3)(CCH)(CHN)	111.1660	3.024	2	111.1660	9.142	2	111.1660	9.142	2	111.1660	9.142	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCH)(CCO)	C(CC3)(H)3	C(CC[5,6]CH)(CC3)(O)	C(CCHH)(CH3)(CCH)(CCO)	C(CC3)(H)3	C(CC[5,6]CH)(CC3)(O)	108.9030	0.000	1	108.9030	0.000	1	109.1605	4.568	39	109.2066	5.453	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(COO)	C(CC3)(H)3	C(CC3)(CH3)(O)	C(CCHH)(CH3)(CCO)(COO)	C(CC3)(H)3	C(CC3)(CH3)(O)	110.3460	0.000	1	110.3460	0.000	1	109.1605	4.568	39	109.2066	5.453	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CH3)(CCO)(COO)	C(CC3)(H)3	C(CC3)(CH3)(O)	C(CC[6a]CH)(CH3)(CCO)(COO)	C(CC3)(H)3	C(CC3)(CH3)(O)	111.1620	0.000	1	111.1620	0.000	1	109.1605	4.568	39	109.2066	5.453	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCH)(CCO)	C(CC3)(H)3	C(CCHH)(CC3)(O)	C(CH3)2(CCH)(CCO)	C(CC3)(H)3	C(CCHH)(CC3)(O)	109.8385	0.983	16	109.8385	0.966	16	109.1605	4.568	39	109.2066	5.453	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCH)(CCO)	C(CC3)(H)3	C(CCHO)(CC3)(O)	C(CH3)2(CCH)(CCO)	C(CC3)(H)3	C(CCHO)(CC3)(O)	106.4986	1.749	8	106.4986	3.058	8	109.1605	4.568	39	109.2066	5.453	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCO)(CNO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	C(CH3)2(CCO)(CNO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	109.9060	7.078	2	109.9060	50.100	2	109.1605	4.568	39	109.2066	5.453	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCO)2	C(CC3)(H)3	C(CC3)(CH3)(O)	C(CH3)2(CCO)2	C(CC3)(H)3	C(CC3)(CH3)(O)	110.0110	0.153	2	110.0110	0.023	2	109.1605	4.568	39	109.2066	5.453	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)2(CCO)2	C(CC3)(H)3	C(CCHH)(CC3)(O)	C(CH3)2(CCO)2	C(CC3)(H)3	C(CCHH)(CC3)(O)	109.7013	1.371	8	109.7013	1.880	8	109.1605	4.568	39	109.2066	5.453	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:C-4:H-1:	C(CH3)2(CCH)(NCH)	C(CCCN)(H)3	C(CCCN)(CC3)(H)	C(CH3)2(CCH)(NCH)	C(CCCN)(H)3	C(CCCN)(CC3)(H)	110.5645	3.660	4	110.5645	13.399	4	110.5645	13.399	4	109.2066	5.453	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CH3)(CCO)(NCH)	C(CCCN)(H)3	C(CCCN)(CH3)(O)	C(CC[6a]HO)(CH3)(CCO)(NCH)	C(CCCN)(H)3	C(CCCN)(CH3)(O)	105.5710	0.000	1	105.5710	0.000	1	105.5710	0.000	1	109.2066	5.453	44	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)2(CCN)(NHO)	C(CCCN)(H)3	C(CCCN)(CH3)(NO)	C(CH3)2(CCN)(NHO)	C(CCCN)(H)3	C(CCCN)(CH3)(NO)	111.2230	2.654	2	111.2230	7.046	2	111.2230	7.046	2	111.2230	7.046	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:1:1:1:	4:4:4:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C-4:C-4:C-4:	C(CH3)2(CCC)(NCO)	C(CCCN)(H)3	C(CCCN)(CH3)2	C(CH3)2(CCC)(NCO)	C(CCCN)(H)3	C(CCCN)(CH3)2	113.9720	3.743	2	113.9720	14.013	2	113.9720	14.013	2	113.9720	14.013	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:2:1:1:	2:4:1:	C-4:C-4:C-3:C-3:	C-4:S-2:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(CHHS)(CCH)(COO)	C(CC3)(SC)(H)2	C(OC[6])(CC3)(O)	C(CCHH)(CHHS)(CCH)(COO)	C(CC3)(SC)(H)2	C(OC[6])(CC3)(O)	113.0200	0.000	1	113.0200	0.000	1	113.0200	0.000	1	113.0200	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:2:1:1:	2:4:4:	C-4:C-4:C-3:C-3:	C-4:C-2:H-1:H-1:	N-2:C-4:C-4:	C(CCHH)2(CCN)(CNO)	C(CC3)(CC)(H)2	C(NN[5a])(CC3)(CH3)	C(CCHH)2(CCN)(CNO)	C(CC3)(CC)(H)2	C(NN[5a])(CC3)(CH3)	111.8020	1.458	2	111.8020	2.126	2	111.8020	2.126	2	111.8020	2.126	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:2:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:C-2:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)2(CCN)(CNO)	C(CC3)(CC)(H)2	C(NC[5a]C)(CC3)(O)	C(CCHH)2(CCN)(CNO)	C(CC3)(CC)(H)2	C(NC[5a]C)(CC3)(O)	109.6395	5.571	2	109.6395	31.039	2	109.6395	31.039	2	109.6395	31.039	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:2:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-2:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)2	C(CC3)(CC)(H)2	C(CC3)(OC)(O)	C(CCHH)2(COO)2	C(CC3)(CC)(H)2	C(CC3)(OC)(O)	109.2711	1.205	8	109.2711	1.453	8	109.0716	2.042	12	108.5698	2.139	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:2:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-2:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(CCHH)(COO)2	C(CC3)(CC)(H)2	C(CC3)(OC)(O)	C(CC[5a]HH)(CCHH)(COO)2	C(CC3)(CC)(H)2	C(CC3)(OC)(O)	108.8130	1.288	2	108.8130	1.660	2	109.0716	2.042	12	108.5698	2.139	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:2:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-2:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]2H)(CCHH)(COO)2	C(CC3)(CN)(H)2	C(CC3)(OC)(O)	C(CC[6a]2H)(CCHH)(COO)2	C(CC3)(CN)(H)2	C(CC3)(OC)(O)	108.5320	3.099	2	108.5320	9.601	2	109.0716	2.042	12	108.5698	2.139	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:2:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CHHO)(COO)(NHH)	C(CCCN)(OC)(H)2	C(CCCN)(OC)(O)	C(CCCH)(CHHO)(COO)(NHH)	C(CCCN)(OC)(H)2	C(CCCN)(OC)(O)	108.5965	0.523	2	108.5965	0.273	2	107.7096	1.305	7	108.5698	2.139	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:2:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(CHHO)(COO)(NCH)	C(CCCN)(OC)(H)2	C(CCCN)(OC)(O)	C(CC[6]HH)(CHHO)(COO)(NCH)	C(CCCN)(OC)(H)2	C(CCCN)(OC)(O)	107.2535	0.337	2	107.2535	0.114	2	107.7096	1.305	7	108.5698	2.139	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:2:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(CH3)(COO)(NCH)	C(CCCN)(OH)(H)2	C(CCCN)(OH)(O)	C(CHHO)(CH3)(COO)(NCH)	C(CCCN)(OH)(H)2	C(CCCN)(OH)(O)	106.8490	1.799	2	106.8490	3.236	2	107.7096	1.305	7	108.5698	2.139	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:2:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(CH3)(COO)(NHS)	C(CCCN)(OH)(H)2	C(CCCN)(OH)(O)	C(CHHO)(CH3)(COO)(NHS)	C(CCCN)(OH)(H)2	C(CCCN)(OH)(O)	108.5690	0.000	1	108.5690	0.000	1	107.7096	1.305	7	108.5698	2.139	19	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:2:1:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:S-2:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CHHS)(CCH)(COO)	C(CC3)(SC)(H)2	C(CC3)(CHH)(H)	C(CCHH)(CHHS)(CCH)(COO)	C(CC3)(SC)(H)2	C(CC3)(CHH)(H)	105.4100	0.000	1	105.4100	0.000	1	105.4100	0.000	1	108.4647	9.603	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:2:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:C-2:H-1:H-1:	C-4:N-3:O-1:	C(CCCH)(CCHH)(CNO)(NCH)	C(CCCN)(CC)(H)2	C(CCCN)(NHH)(O)	C(CCCH)(CCHH)(CNO)(NCH)	C(CCCN)(CC)(H)2	C(CCCN)(NHH)(O)	111.6060	0.000	1	111.6060	0.000	1	111.6060	0.000	1	108.4647	9.603	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:2:1:1:	4:3:1:	C-4:C-4:N-3:C-3:	C-4:O-2:H-1:H-1:	C-4:O-3:H-1:	C(CHHO)2(NCoC)(CHO)	C(CCCN)(OH)(H)2	C(CCCN)(OCo2)(H)	C(CHHO)2(NCoC)(CHO)	C(CCCN)(OH)(H)2	C(CCCN)(OCo2)(H)	108.3780	0.000	1	108.3780	0.000	1	108.3780	0.000	1	108.4647	9.603	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CHHN)(CCH)(COO)	C(CC3)(CCC)(H)2	C(CC[5a]C[6a])(CC3)(H)	C(CCHH)(CHHN)(CCH)(COO)	C(CC3)(CCC)(H)2	C(CC[5a]C[6a])(CC3)(H)	107.6405	0.071	2	107.6405	0.005	2	107.3827	0.202	3	107.2832	4.906	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CHHO)(CCH)(COO)	C(CC3)(CCC)(H)2	C(CC[5a]C)(CC3)(H)	C(CCHH)(CHHO)(CCH)(COO)	C(CC3)(CCC)(H)2	C(CC[5a]C)(CC3)(H)	106.8670	0.000	1	106.8670	0.000	1	107.3827	0.202	3	107.2832	4.906	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:N-3:H-1:H-1:	C-3:C-4:H-1:	C(CHHN)(CF3)(CCH)(NHS)	C(CCCN)(NOO)(H)2	C(CC[6a]H)(CCCN)(H)	C(CHHN)(CF3)(CCH)(NHS)	C(CCCN)(NOO)(H)2	C(CC[6a]H)(CCCN)(H)	107.1340	4.376	2	107.1340	19.146	2	107.1340	19.146	2	107.2832	4.906	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	3:4:4:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CH3)(CCC)(COO)	C(CC3)(CCH)(H)2	C(CC[6a]H)(CC3)(CH3)	C(CCHH)(CH3)(CCC)(COO)	C(CC3)(CCH)(H)2	C(CC[6a]H)(CC3)(CH3)	110.5760	0.000	1	110.5760	0.000	1	110.5760	0.000	1	110.5760	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(CCC)(COO)	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCC)(COO)	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	105.7430	0.000	1	105.7430	0.000	1	108.6579	2.621	36	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)2	C(CC3)(CCC)(H)2	C(CC3)(OC)(O)	C(CCHH)(CH3)(COO)2	C(CC3)(CCC)(H)2	C(CC3)(OC)(O)	108.4065	2.787	4	108.4065	7.767	4	108.6579	2.621	36	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CHHN)(CCH)(COO)	C(CC3)(CCC)(H)2	C(CC3)(OC)(O)	C(CCHH)(CHHN)(CCH)(COO)	C(CC3)(CCC)(H)2	C(CC3)(OC)(O)	107.5360	0.399	2	107.5360	0.159	2	108.6579	2.621	36	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CHHO)(CCH)(COO)	C(CC3)(CCC)(H)2	C(CC3)(OC)(O)	C(CCHH)(CHHO)(CCH)(COO)	C(CC3)(CCC)(H)2	C(CC3)(OC)(O)	108.4800	0.000	1	108.4800	0.000	1	108.6579	2.621	36	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(CCH)(COO)	C(CC3)(COO)(H)2	C(CC3)(OC)(O)	C(CCHH)2(CCH)(COO)	C(CC3)(COO)(H)2	C(CC3)(OC)(O)	108.1450	0.000	1	108.1450	0.000	1	108.6579	2.621	36	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)2	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	C(CCHH)2(COO)2	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	108.9185	1.436	20	108.9185	2.063	20	108.6579	2.621	36	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(CCHH)(CCO)(COO)	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	C(CC[5]HH)(CCHH)(CCO)(COO)	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	109.0870	0.000	1	109.0870	0.000	1	108.6579	2.621	36	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(CCHH)(COO)2	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	C(CC[5a]HH)(CCHH)(COO)2	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	109.3805	1.812	2	109.3805	3.284	2	108.6579	2.621	36	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)2	C(CC3)(CCO)(H)2	C(CC3)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)2	C(CC3)(CCO)(H)2	C(CC3)(OC)(O)	107.2215	1.119	2	107.2215	1.253	2	108.6579	2.621	36	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)2	C(CC3)(COO)(H)2	C(CC3)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)2	C(CC3)(COO)(H)2	C(CC3)(OC)(O)	109.9785	1.662	2	109.9785	2.764	2	108.6579	2.621	36	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CF3)(COO)(NHH)	C(CCCN)(CCH)(H)2	C(CCCN)(OC)(O)	C(CCHH)(CF3)(COO)(NHH)	C(CCCN)(CCH)(H)2	C(CCCN)(OC)(O)	111.3710	0.000	1	111.3710	0.000	1	112.0327	26.066	6	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHH)(COO)(NOO)	C(CCCN)(CCH)(H)2	C(CCCN)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(NOO)	C(CCCN)(CCH)(H)2	C(CCCN)(OC)(O)	107.3050	0.000	1	107.3050	0.000	1	112.0327	26.066	6	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)(NCC)	C(CCCN)(CCH)(H)2	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(NCC)	C(CCCN)(CCH)(H)2	C(CCCN)(OC)(O)	108.4000	0.000	2	108.4000	0.000	2	112.0327	26.066	6	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)(NCH)	C(CCCN)(CCH)(H)2	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(NCH)	C(CCCN)(CCH)(H)2	C(CCCN)(OC)(O)	118.3600	1.038	2	118.3600	1.078	2	112.0327	26.066	6	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:O-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(OAlU)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OAl)(O)	C(CCHH)2(OAlU)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OAl)(O)	107.3060	0.000	1	107.3060	0.000	1	109.6961	1.658	13	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:O-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(OCo2)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OCo)(O)	C(CCHH)2(OCo2)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OCo)(O)	108.6915	0.043	2	108.6915	0.002	2	109.6961	1.658	13	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:O-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(OCuH)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OCu)(O)	C(CCHH)2(OCuH)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OCu)(O)	109.3620	0.034	2	109.3620	0.001	2	109.6961	1.658	13	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:O-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(OMnH)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OMn)(O)	C(CCHH)2(OMnH)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OMn)(O)	110.2948	1.142	6	110.2948	1.304	6	109.6961	1.658	13	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:2:1:	C-4:C-4:O-3:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(ONiH)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(ONi)(O)	C(CCHH)2(ONiH)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(ONi)(O)	110.4335	1.476	2	110.4335	2.178	2	109.6961	1.658	13	109.2714	5.622	55	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)2(CCH)(COO)	C(CC3)(COO)(H)2	C(CC3)(CHP)(H)	C(CCHH)2(CCH)(COO)	C(CC3)(COO)(H)2	C(CC3)(CHP)(H)	110.2790	0.000	1	110.2790	0.000	1	110.2790	0.000	1	111.1416	5.048	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)2(CCH)(NHS)	C(CCCN)(CCH)(H)2	C(CCCN)(CCH)(H)	C(CCHH)2(CCH)(NHS)	C(CCCN)(CCH)(H)2	C(CCCN)(CCH)(H)	107.5820	0.000	1	107.5820	0.000	1	107.5820	0.000	1	111.1416	5.048	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:3:1:	C-4:C-4:N-3:C-3:	C-4:O-3:H-1:H-1:	C-4:O-3:H-1:	C(CHHO)2(NCoC)(CHO)	C(CCCN)(OCoH)(H)2	C(CCCN)(OCo2)(H)	C(CHHO)2(NCoC)(CHO)	C(CCCN)(OCoH)(H)2	C(CCCN)(OCo2)(H)	112.7100	0.000	1	112.7100	0.000	1	112.7100	0.000	1	111.1416	5.048	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:3:1:	C-4:N-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:	C(CHHN)(NCHH)(CHN)2	C(CCCN)(NCuC)(H)2	C(CCCN)(NCuC)(H)	C(CHHN)(NCHH)(CHN)2	C(CCCN)(NCuC)(H)2	C(CCCN)(NCuC)(H)	112.5685	0.497	2	112.5685	0.247	2	112.5685	0.247	2	111.1416	5.048	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCHH)(CCO)(COO)	C(CC3)(CCH)(H)2	C(CC3)(CH3)(O)	C(CC[5]HH)(CCHH)(CCO)(COO)	C(CC3)(CCH)(H)2	C(CC3)(CH3)(O)	106.7010	0.000	1	106.7010	0.000	1	106.7010	0.000	1	106.7010	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:3:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:C-3:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(CSiC)(CH3)(H)	C(CCCN)(NCC)(O)	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(CSiC)(CH3)(H)	C(CCCN)(NCC)(O)	107.7240	0.000	1	107.7240	0.000	1	107.7240	0.000	1	107.7240	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(CHHS)(CCH)(COO)	C(CCHH)(CC3)(H)2	C(OC[6])(CC3)(O)	C(CCHH)(CHHS)(CCH)(COO)	C(CCHH)(CC3)(H)2	C(OC[6])(CC3)(O)	109.9200	0.000	1	109.9200	0.000	1	109.8384	13.490	5	109.8384	13.490	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)2(COO)2	C(CC[6a]CH)(CC3)(H)2	C(OC[6,6])(CC3)(O)	C(CCHH)2(COO)2	C(CC[6a]CH)(CC3)(H)2	C(OC[6,6])(CC3)(O)	109.0695	6.629	2	109.0695	43.945	2	109.8384	13.490	5	109.8384	13.490	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	2:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CC[6a]HH)(CCHH)(COO)2	C(CCHH)(CC3)(H)2	C(OC[6])(CC3)(O)	C(CC[6a]HH)(CCHH)(COO)2	C(CCHH)(CC3)(H)2	C(OC[6])(CC3)(O)	110.5665	2.787	2	110.5665	7.766	2	109.8384	13.490	5	109.8384	13.490	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	3:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)2(CNO)2	C(CC3)(CH3)(H)2	C(NMnC)(CC3)(O)	C(CCHH)2(CNO)2	C(CC3)(CH3)(H)2	C(NMnC)(CC3)(O)	106.8210	1.037	4	106.8210	1.075	4	106.8210	1.075	4	106.8210	1.075	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:1:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)2(COO)2	C(CC3)(CH3)(H)2	C(CC3)(O)2	C(CCHH)2(COO)2	C(CC3)(CH3)(H)2	C(CC3)(O)2	108.0125	0.435	2	108.0125	0.189	2	108.0125	0.189	2	108.0125	0.189	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(CCO)(COO)	C(CCHH)(CC3)(H)2	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCO)(COO)	C(CCHH)(CC3)(H)2	C(CC3)(OC)(O)	107.3370	0.000	1	107.3370	0.000	1	109.3350	3.787	41	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(CNO)(COO)	C(CCHH)(CC3)(H)2	C(CC3)(OH)(O)	C(CCHH)(CH3)(CNO)(COO)	C(CCHH)(CC3)(H)2	C(CC3)(OH)(O)	112.6110	0.000	1	112.6110	0.000	1	109.3350	3.787	41	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)2	C(CC3)(CH3)(H)2	C(CC3)(OH)(O)	C(CCHH)2(COO)2	C(CC3)(CH3)(H)2	C(CC3)(OH)(O)	107.6990	0.000	1	107.6990	0.000	1	109.3350	3.787	41	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)2	C(CCHH)(CC3)(H)2	C(CC3)(OC)(O)	C(CCHH)2(COO)2	C(CCHH)(CC3)(H)2	C(CC3)(OC)(O)	109.6240	1.830	18	109.6240	3.347	18	109.3350	3.787	41	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)2	C(CCHH)(CC3)(H)2	C(CC3)(OH)(O)	C(CCHH)2(COO)2	C(CCHH)(CC3)(H)2	C(CC3)(OH)(O)	108.9720	0.799	4	108.9720	0.639	4	109.3350	3.787	41	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)2	C(CCHN)(CC3)(H)2	C(CC3)(OC)(O)	C(CCHH)2(COO)2	C(CCHN)(CC3)(H)2	C(CC3)(OC)(O)	109.1225	3.072	2	109.1225	9.440	2	109.3350	3.787	41	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)2	C(CCHO)(CC3)(H)2	C(CC3)(OC)(O)	C(CCHH)2(COO)2	C(CCHO)(CC3)(H)2	C(CC3)(OC)(O)	109.2810	3.131	2	109.2810	9.804	2	109.3350	3.787	41	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)2	C(CPtCH)(CC3)(H)2	C(CC3)(OC)(O)	C(CCHH)2(COO)2	C(CPtCH)(CC3)(H)2	C(CC3)(OC)(O)	109.0475	4.059	4	109.0475	16.472	4	109.3350	3.787	41	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)2	C(CCHH)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)2	C(CCHH)(CC3)(H)2	C(CC3)(OC)(O)	109.1450	0.409	2	109.1450	0.167	2	109.3350	3.787	41	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CCHH)(COO)2	C(CCHH)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)2	C(CCHH)(CC3)(H)2	C(CC3)(OC)(O)	108.9528	0.688	4	108.9528	0.474	4	109.3350	3.787	41	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CCHH)(COO)2	C(CC[6a]HN)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6a]HO)(CCHH)(COO)2	C(CC[6a]HN)(CC3)(H)2	C(CC3)(OC)(O)	109.4360	1.369	2	109.4360	1.874	2	109.3350	3.787	41	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(CCHH)(CCO)(COO)	C(C[5]C[5]O[5]H)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[5]HH)(CCHH)(CCO)(COO)	C(C[5]C[5]O[5]H)(CC3)(H)2	C(CC3)(OC)(O)	112.4450	0.000	1	112.4450	0.000	1	109.8013	2.991	11	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)2(COO)2	C(C[5]C[5]2H)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[5]HH)2(COO)2	C(C[5]C[5]2H)(CC3)(H)2	C(CC3)(OC)(O)	109.5635	1.771	8	109.5635	3.137	8	109.8013	2.991	11	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CC[5]HH)(COO)2	C(C[5]C[5]2H)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6a]HN)(CC[5]HH)(COO)2	C(C[5]C[5]2H)(CC3)(H)2	C(CC3)(OC)(O)	109.4305	0.487	2	109.4305	0.237	2	109.8013	2.991	11	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(CCHH)(COO)2	C(C[6]C[6]O[6]H)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)(COO)2	C(C[6]C[6]O[6]H)(CC3)(H)2	C(CC3)(OC)(O)	108.3440	2.039	2	108.3440	4.159	2	108.3440	4.159	2	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	Si-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CSiHH)(CH3)(COO)2	C(SiC3)(CC3)(H)2	C(CC3)(OC)(O)	C(CSiHH)(CH3)(COO)2	C(SiC3)(CC3)(H)2	C(CC3)(OC)(O)	109.6040	0.388	3	109.6040	0.151	3	109.6710	1.693	8	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:C-3:	Si-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CSiHH)(CH3)(COO)2	C(SiC3)(CC3)(H)2	C(CC3)(OH)(O)	C(CSiHH)(CH3)(COO)2	C(SiC3)(CC3)(H)2	C(CC3)(OH)(O)	109.7112	1.697	5	109.7112	2.881	5	109.6710	1.693	8	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(NCH)	C(CCCN)(CCHH)(H)2	C(CCCN)(OC)(O)	C(CCCH)(CCHH)(COO)(NCH)	C(CCCN)(CCHH)(H)2	C(CCCN)(OC)(O)	107.3400	0.000	1	107.3400	0.000	1	108.7762	3.545	11	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)(NCH)	C(CCCN)(CCHH)(H)2	C(CCCN)(OC)(O)	C(CCHH)2(COO)(NCH)	C(CCCN)(CCHH)(H)2	C(CCCN)(OC)(O)	109.1557	2.443	4	109.1557	5.969	4	108.7762	3.545	11	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(COO)(NCH)	C(CCCN)(CH3)(H)2	C(CCCN)(OC)(O)	C(CCHH)2(COO)(NCH)	C(CCCN)(CH3)(H)2	C(CCCN)(OC)(O)	107.1370	1.099	2	107.1370	1.207	2	108.7762	3.545	11	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(CCHH)(COO)(NCH)	C(CCCN)(CH3)(H)2	C(CCCN)(OC)(O)	C(CC[6]HH)(CCHH)(COO)(NCH)	C(CCCN)(CH3)(H)2	C(CCCN)(OC)(O)	109.8470	0.731	2	109.8470	0.535	2	108.7762	3.545	11	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCHH)(COO)(NHS)	C(CCCN)(CCHH)(H)2	C(CCCN)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(NHS)	C(CCCN)(CCHH)(H)2	C(CCCN)(OC)(O)	109.3035	2.222	2	109.3035	4.939	2	108.7762	3.545	11	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:Si-4:H-1:H-1:	C-4:O-2:O-1:	C(CSiHH)(CH3)(COO)(NCH)	C(CCCN)(SiC3)(H)2	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NCH)	C(CCCN)(SiC3)(H)2	C(CCCN)(OC)(O)	109.2611	1.127	8	109.2611	1.270	8	109.2611	1.270	8	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(CCHH)(COO)(NCH)	C(C[6]C[6]2H)(CCCN)(H)2	C(CCCN)(OC)(O)	C(CC[6]HH)(CCHH)(COO)(NCH)	C(C[6]C[6]2H)(CCCN)(H)2	C(CCCN)(OC)(O)	107.6660	0.675	2	107.6660	0.455	2	109.2792	5.527	4	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-3:N-3:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(CHHO)(COO)(NCH)	C(C[6]C[6]2H)(CCCN)(H)2	C(CCCN)(OC)(O)	C(CC[6]HH)(CHHO)(COO)(NCH)	C(C[6]C[6]2H)(CCCN)(H)2	C(CCCN)(OC)(O)	110.8925	2.391	2	110.8925	5.716	2	109.2792	5.527	4	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C-4:C-4:O-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(OAlU)(COO)	C(CCCO)(COOU)(H)2	C(CCCO)(OAl)(O)	C(CCHH)2(OAlU)(COO)	C(CCCO)(COOU)(H)2	C(CCCO)(OAl)(O)	109.7280	0.000	1	109.7280	0.000	1	109.7280	0.000	1	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[5]-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C(CC[6a]CH)(CC[5]CC)(H)2	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C(CC[6a]CH)(CC[5]CC)(H)2	C(CC[5]CC)(OC)(O)	109.6255	1.701	2	109.6255	2.892	2	109.7385	1.186	4	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[5]-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C(CC[6a]C[5]H)(CC[5]CC)(H)2	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C(CC[6a]C[5]H)(CC[5]CC)(H)2	C(CC[5]CC)(OC)(O)	109.8515	0.784	2	109.8515	0.615	2	109.7385	1.186	4	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(CCHH)(COO)2	C(CC[6a]CH)(CC[6]CC)(H)2	C(CC[6]CC)(OC[6,6])(O)	C(C[6]C[6]2H)(CCHH)(COO)2	C(CC[6a]CH)(CC[6]CC)(H)2	C(CC[6]CC)(OC[6,6])(O)	108.5275	3.367	4	108.5275	11.334	4	108.5275	11.334	4	109.3100	3.312	94	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CHHS)(CCH)(COO)	C(CCHH)(CC3)(H)2	C(CC3)(CHH)(H)	C(CCHH)(CHHS)(CCH)(COO)	C(CCHH)(CC3)(H)2	C(CC3)(CHH)(H)	108.3780	0.000	1	108.3780	0.000	1	108.3780	0.000	1	109.3596	3.078	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)(CNO)(COO)	C(CCHH)(CC3)(H)2	C(CC3)(NCH)(O)	C(CCHH)(CH3)(CNO)(COO)	C(CCHH)(CC3)(H)2	C(CC3)(NCH)(O)	113.1200	0.000	1	113.1200	0.000	1	113.1200	0.000	1	109.3596	3.078	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)2(CCH)(NHS)	C(CCCN)(CCHH)(H)2	C(CCCN)(CCH)(H)	C(CCHH)2(CCH)(NHS)	C(CCCN)(CCHH)(H)2	C(CCCN)(CCH)(H)	112.4760	0.000	1	112.4760	0.000	1	112.4760	0.000	1	109.3596	3.078	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)2(CNO)(NCH)	C(CCCN)(CH3)(H)2	C(CCCN)(NCH)(O)	C(CCHH)2(CNO)(NCH)	C(CCCN)(CH3)(H)2	C(CCCN)(NCH)(O)	108.6227	0.482	8	108.6227	0.232	8	108.6227	0.232	8	109.3596	3.078	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)(CCO)(COO)	C(CCHH)(CC3)(H)2	C(CC3)(CH3)(O)	C(CCHH)(CH3)(CCO)(COO)	C(CCHH)(CC3)(H)2	C(CC3)(CH3)(O)	111.0350	0.000	1	111.0350	0.000	1	109.1811	1.064	11	109.0648	1.129	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)2(CCO)2	C(CC3)(CH3)(H)2	C(CCHH)(CC3)(O)	C(CCHH)2(CCO)2	C(CC3)(CH3)(H)2	C(CCHH)(CC3)(O)	108.6585	1.648	2	108.6585	2.717	2	109.1811	1.064	11	109.0648	1.129	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)2(CCO)2	C(CCHH)(CC3)(H)2	C(CC3)(CH3)(O)	C(CCHH)2(CCO)2	C(CCHH)(CC3)(H)2	C(CC3)(CH3)(O)	108.9368	0.391	6	108.9368	0.153	6	109.1811	1.064	11	109.0648	1.129	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)2(CCO)2	C(CCHH)(CC3)(H)2	C(CCHH)(CC3)(O)	C(CCHH)2(CCO)2	C(CCHH)(CC3)(H)2	C(CCHH)(CC3)(O)	109.5095	1.611	2	109.5095	2.597	2	109.1811	1.064	11	109.0648	1.129	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-3:C-3:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCHH)(CCO)(COO)	C(C[5]C[5]O[5]H)(CC3)(H)2	C(CC3)(CH3)(O)	C(CC[5]HH)(CCHH)(CCO)(COO)	C(C[5]C[5]O[5]H)(CC3)(H)2	C(CC3)(CH3)(O)	107.7850	0.000	1	107.7850	0.000	1	107.7850	0.000	1	109.0648	1.129	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:2:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-4:N-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHN)(COO)(NCH)	C(CCCN)(CCHH)(NS)(H)	C(CCCN)(OH)(O)	C(CC[6a]HH)(CCHN)(COO)(NCH)	C(CCCN)(CCHH)(NS)(H)	C(CCCN)(OH)(O)	110.7120	0.000	1	110.7120	0.000	1	110.7120	0.000	1	110.7120	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:2:1:	4:4:1:	C-4:C-4:C-3:N-3:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C(CCCN)(CH3)(OH)(H)	C(CCCN)(CH3)(O)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C(CCCN)(CH3)(OH)(H)	C(CCCN)(CH3)(O)	109.9280	0.000	1	109.9280	0.000	1	109.9280	0.000	1	109.9280	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:3:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CCCH)(CNO)(NCH)	C(CCCN)(CCHH)(CCH)(H)	C(NC[6a]H)(CCCN)(O)	C(CC[6a]HH)(CCCH)(CNO)(NCH)	C(CCCN)(CCHH)(CCH)(H)	C(NC[6a]H)(CCCN)(O)	109.1840	0.000	1	109.1840	0.000	1	109.1840	0.000	1	109.1840	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CCHH)(COO)(NCH)	C(CCCN)(CH3)(CNO)(H)	C(CCCN)(OC)(O)	C(CCCH)(CCHH)(COO)(NCH)	C(CCCN)(CH3)(CNO)(H)	C(CCCN)(OC)(O)	107.7190	0.000	1	107.7190	0.000	1	108.2557	0.319	3	108.8604	0.861	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CHHO)(COO)(NHH)	C(CCCN)(CH3)(CCH)(H)	C(CCCN)(OC)(O)	C(CCCH)(CHHO)(COO)(NHH)	C(CCCN)(CH3)(CCH)(H)	C(CCCN)(OC)(O)	108.5240	0.454	2	108.5240	0.206	2	108.2557	0.319	3	108.8604	0.861	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:3:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHN)(COO)(NCH)	C(CCCN)(CCHH)(NHS)(H)	C(CCCN)(OH)(O)	C(CC[6a]HH)(CCHN)(COO)(NCH)	C(CCCN)(CCHH)(NHS)(H)	C(CCCN)(OH)(O)	109.7675	0.251	2	109.7675	0.063	2	109.7675	0.063	2	108.8604	0.861	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:3:3:	2:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:C-3:C-3:	N-2:C-4:H-1:	C(CC3)(CH3)(CHN)2	C(CC3)(CH3)(CHN)2	C(NC[6a])(CC3)(H)	C(CC3)(CH3)(CHN)2	C(CC3)(CH3)(CHN)2	C(NC[6a])(CC3)(H)	110.0020	0.653	2	110.0020	0.427	2	110.0020	0.427	2	110.0020	0.427	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:4:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(CH3)(COO)(NCH)	C(CCCN)(CH3)2(H)	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NCH)	C(CCCN)(CH3)2(H)	C(CCCN)(OC)(O)	108.8840	0.000	1	108.8840	0.000	1	110.3275	4.167	2	110.3275	4.167	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:4:1:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(CH3)(COO)(NOO)	C(CCCN)(CCHH)(CF3)(H)	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NOO)	C(CCCN)(CCHH)(CF3)(H)	C(CCCN)(OC)(O)	111.7710	0.000	1	111.7710	0.000	1	110.3275	4.167	2	110.3275	4.167	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CCHH)(CNO)(NCH)	C(CCCN)(CH3)2(H)	C(CCCN)(NHH)(O)	C(CCCH)(CCHH)(CNO)(NCH)	C(CCCN)(CH3)2(H)	C(CCCN)(NHH)(O)	109.8400	0.000	1	109.8400	0.000	1	108.4855	0.968	11	108.4855	0.968	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(CH3)2(H)	C(CCCN)(NCH)(O)	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(CH3)2(H)	C(CCCN)(NCH)(O)	108.3878	0.970	9	108.3878	0.942	9	108.4855	0.968	11	108.4855	0.968	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:3:3:	4:4:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:C-4:C-4:H-1:	C-4:N-3:O-1:	C(CCCH)(CH3)(CNO)(NHH)	C(CCCN)(CH3)2(H)	C(CCCN)(NHH)(O)	C(CCCH)(CH3)(CNO)(NHH)	C(CCCN)(CH3)2(H)	C(CCCN)(NHH)(O)	108.0110	0.000	1	108.0110	0.000	1	108.4855	0.968	11	108.4855	0.968	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	2:4:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	S-2:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)2(CHHS)(CNO)	C(SC[6a])(CC3)(H)2	C(NC[6a]H)(CC3)(O)	C(CCHH)2(CHHS)(CNO)	C(SC[6a])(CC3)(H)2	C(NC[6a]H)(CC3)(O)	111.6210	0.000	1	111.6210	0.000	1	111.6210	0.000	1	111.6210	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:3:4:1:	4:2:1:	C-4:C-4:C-4:C-3:	C[6]-3:N-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6]HN)(CH3)2(COO)	C(C[6]C[6]N[6])(NFeC)(CC3)(H)	C(CC3)(OC)(O)	C(CC[6]HN)(CH3)2(COO)	C(C[6]C[6]N[6])(NFeC)(CC3)(H)	C(CC3)(OC)(O)	108.0200	0.000	1	108.0200	0.000	1	108.0200	0.000	1	108.0200	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:3:4:1:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]2H)(CHHO)(CH3)(CCH)	C(C[6a]C[6a]2)2(CC3)(H)	C(CC3)(CCH)(H)	C(CC[6a]2H)(CHHO)(CH3)(CCH)	C(C[6a]C[6a]2)2(CC3)(H)	C(CC3)(CCH)(H)	113.0070	0.000	1	113.0070	0.000	1	113.0070	0.000	1	108.3900	42.633	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:3:4:1:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:N-3:C-4:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CCHH)(CH3)(CNO)	C(C[6a]C[6a]2)(NC[6a]H)(CC3)(H)	C(CC3)(NCH)(O)	C(CC[6a]HN)(CCHH)(CH3)(CNO)	C(C[6a]C[6a]2)(NC[6a]H)(CC3)(H)	C(CC3)(NCH)(O)	103.7730	0.000	1	103.7730	0.000	1	103.7730	0.000	1	108.3900	42.633	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CHHS)(CH3)(CNO)	C(C[6a]C[6a]2)(CC3)(H)2	C(NC[6a]H)(CC3)(O)	C(CC[6a]HH)(CHHS)(CH3)(CNO)	C(C[6a]C[6a]2)(CC3)(H)2	C(NC[6a]H)(CC3)(O)	106.3780	0.000	1	106.3780	0.000	1	106.3780	0.000	1	106.9770	0.718	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	S-3:C-4:H-1:H-1:	N-3:C-4:H-1:	C(CHHN)(CHHS)(CH3)(CHN)	C(SCoC)(CC3)(H)2	C(NCoC)(CC3)(H)	C(CHHN)(CHHS)(CH3)(CHN)	C(SCoC)(CC3)(H)2	C(NCoC)(CC3)(H)	107.5760	0.000	1	107.5760	0.000	1	107.5760	0.000	1	106.9770	0.718	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C[6]-3:C-4:H-1:O-1:	S-3:C-4:C-3:	C(CC[6]HO)(CCHH)2(CCS)	C(C[6]C[6]2)(CC3)(H)(O)	C(SC[6a]O)(CC3)(CHH)	C(CC[6]HO)(CCHH)2(CCS)	C(C[6]C[6]2)(CC3)(H)(O)	C(SC[6a]O)(CC3)(CHH)	109.8360	0.000	2	109.8360	0.000	2	109.8360	0.000	2	109.8360	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	4:1:1:	C-4:C-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-4:H-1:O-1:	C(CCHH)(CH3)2(CHO)	C(CC[5a]O)(CC3)(H)2	C(CC3)(H)(O)	C(CCHH)(CH3)2(CHO)	C(CC[5a]O)(CC3)(H)2	C(CC3)(H)(O)	109.3805	0.555	2	109.3805	0.308	2	109.3805	0.308	2	110.3237	2.823	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	4:1:1:	C-4:C-4:N-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CC[6a]HH)(CH3)(NH3)(COO)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(O)2	C(CC[6a]HH)(CH3)(NH3)(COO)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CCCN)(O)2	112.2100	0.000	1	112.2100	0.000	1	112.2100	0.000	1	110.3237	2.823	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CH3)2(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6a]HH)(CH3)2(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OC)(O)	107.0683	2.112	3	107.0683	4.462	3	107.0683	4.462	3	107.9565	6.130	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	N[6]-3:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CN[6]HH)(CH3)2(COO)	C(N[6]C[6]2)(CC3)(H)2	C(CC3)(OH)(O)	C(CN[6]HH)(CH3)2(COO)	C(N[6]C[6]2)(CC3)(H)2	C(CC3)(OH)(O)	110.6210	0.000	1	110.6210	0.000	1	110.6210	0.000	1	107.9565	6.130	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CC[6a]HH)(CH3)2(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OCu)2	C(CC[6a]HH)(CH3)2(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(OCu)2	108.6765	0.016	4	108.6765	0.000	4	108.6881	0.311	18	108.6881	0.311	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-2:	C(CC[6a]HH)(CH3)2(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(ORh)2	C(CC[6a]HH)(CH3)2(COO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC3)(ORh)2	108.6914	0.637	14	108.6914	0.406	14	108.6881	0.311	18	108.6881	0.311	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	N[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CN[5]HH)(CH3)(CCH)	C(N[5]C[5]2)(CC3)(H)2	C(CC3)(CHH)(H)	C(CC[6a]HO)(CN[5]HH)(CH3)(CCH)	C(N[5]C[5]2)(CC3)(H)2	C(CC3)(CHH)(H)	110.8820	0.000	1	110.8820	0.000	1	110.8820	0.000	1	109.5923	2.470	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CN[5a]HH)(CH3)2(CNO)	C(N[5a]C[5a,6a]C[5a])(CC3)(H)2	C(CC3)(NHH)(O)	C(CN[5a]HH)(CH3)2(CNO)	C(N[5a]C[5a,6a]C[5a])(CC3)(H)2	C(CC3)(NHH)(O)	110.0530	0.000	1	110.0530	0.000	1	110.0530	0.000	1	109.5923	2.470	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	P-3:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CHHP)(CH3)(CCH)	C(PC[6a]2)(CC3)(H)2	C(CC3)(CHH)(H)	C(CC[6a]HN)(CHHP)(CH3)(CCH)	C(PC[6a]2)(CC3)(H)2	C(CC3)(CHH)(H)	107.8420	0.000	1	107.8420	0.000	1	107.8420	0.000	1	109.5923	2.470	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CH3)2(CCO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CCCH)(CC3)(O)	C(CC[6a]HH)(CH3)2(CCO)	C(C[6a]C[6a]2)(CC3)(H)2	C(CCCH)(CC3)(O)	108.8070	0.000	1	108.8070	0.000	1	108.8070	0.000	1	108.8070	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C(CC[6a]O)(CC3)(H)2	C(CC3)(CH3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C(CC[6a]O)(CC3)(H)2	C(CC3)(CH3)(CHH)	111.5750	0.000	1	111.5750	0.000	1	111.5750	0.000	1	111.5750	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:2:1:	3:4:3:	C-4:C-4:C-4:C-3:	C[5a]-3:C-4:O-2:H-1:	S-3:C-4:C-3:	C(CC[5a]HO)(CH3)2(CCS)	C(C[5a]C[5a]O[5a])(CC3)(OH)(H)	C(SC[6a]O)(CC3)(CHH)	C(CC[5a]HO)(CH3)2(CCS)	C(C[5a]C[5a]O[5a])(CC3)(OH)(H)	C(SC[6a]O)(CC3)(CHH)	106.7710	0.000	1	106.7710	0.000	1	106.7710	0.000	1	107.0350	0.052	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:2:1:	3:4:3:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	S-3:C-4:C-3:	C(CC[6a]HO)(CCHH)(CH3)(CCS)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(SC[6a]O)(CC3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCS)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(SC[6a]O)(CC3)(CHH)	107.1670	0.000	2	107.1670	0.000	2	107.1670	0.000	2	107.0350	0.052	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:2:1:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCHH)(CH3)(CCH)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC3)(CHH)(H)	C(CC[6a]HO)(CCHH)(CH3)(CCH)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC3)(CHH)(H)	108.0670	0.000	1	108.0670	0.000	1	109.4136	0.679	5	109.4136	0.679	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:2:1:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CH3)2(CCH)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC3)(CHI)(H)	C(CC[6a]HO)(CH3)2(CCH)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC3)(CHI)(H)	110.0275	0.093	2	110.0275	0.009	2	109.4136	0.679	5	109.4136	0.679	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:2:1:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CHHS)(CH3)(CCH)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC3)(CHH)(H)	C(CC[6a]HO)(CHHS)(CH3)(CCH)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC3)(CHH)(H)	109.2160	0.000	1	109.2160	0.000	1	109.4136	0.679	5	109.4136	0.679	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:2:1:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CN[5]HH)(CH3)(CCH)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC3)(CHH)(H)	C(CC[6a]HO)(CN[5]HH)(CH3)(CCH)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC3)(CHH)(H)	109.7300	0.000	1	109.7300	0.000	1	109.4136	0.679	5	109.4136	0.679	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:2:1:	4:4:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CH3)2(CCO)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CH3)2(CCO)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CCCH)(CC3)(O)	108.4140	0.000	1	108.4140	0.000	1	108.4140	0.000	1	108.4140	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:2:1:	4:4:3:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC3)(CH3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC3)(CH3)(CHH)	108.7820	0.000	1	108.7820	0.000	1	108.7820	0.000	1	108.7820	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:3:1:	4:2:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)2(COO)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)2(COO)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC3)(OC)(O)	106.2990	0.000	1	106.2990	0.000	1	106.2990	0.000	1	107.7505	4.214	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:3:1:	4:2:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CH3)2(COO)	C(C[6a]C[6a]2)(CC3)(NHS)(H)	C(CC3)(OH)(O)	C(CC[6a]HN)(CH3)2(COO)	C(C[6a]C[6a]2)(CC3)(NHS)(H)	C(CC3)(OH)(O)	109.2020	0.000	1	109.2020	0.000	1	109.2020	0.000	1	107.7505	4.214	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-3:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CH3)2(CCH)	C(CN[5]O)(CC3)(NCH)(H)	C(CC3)(CHH)(H)	C(CCHN)(CH3)2(CCH)	C(CN[5]O)(CC3)(NCH)(H)	C(CC3)(CHH)(H)	109.8300	0.000	1	109.8300	0.000	1	109.8300	0.000	1	109.9411	15.794	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:O-1:	C(CC[6a]CH)(CH3)2(CCO)	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C(CC3)(CCH)(O)	C(CC[6a]CH)(CH3)2(CCO)	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C(CC3)(CCH)(O)	114.0060	0.000	1	114.0060	0.000	1	114.0060	0.000	1	109.9411	15.794	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CHHP)(CH3)(CCH)	C(C[6a]C[6a]2)(CC3)(NBC)(H)	C(CC3)(CHH)(H)	C(CC[6a]HN)(CHHP)(CH3)(CCH)	C(C[6a]C[6a]2)(CC3)(NBC)(H)	C(CC3)(CHH)(H)	113.8890	0.000	1	113.8890	0.000	1	113.8890	0.000	1	109.9411	15.794	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CCHH)(CH3)(CNO)	C(C[6a]C[6a]2)(CC3)(NHH)(H)	C(CC3)(NCH)(O)	C(CC[6a]HN)(CCHH)(CH3)(CNO)	C(C[6a]C[6a]2)(CC3)(NHH)(H)	C(CC3)(NCH)(O)	103.3590	0.000	1	103.3590	0.000	1	107.9657	15.679	4	109.9411	15.794	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CH3)2(CNO)	C(C[6a]C[6a]2)(CC3)(NCH)(H)	C(CC3)(NCH)(O)	C(CC[6a]HN)(CH3)2(CNO)	C(C[6a]C[6a]2)(CC3)(NCH)(H)	C(CC3)(NCH)(O)	109.5013	3.061	3	109.5013	9.371	3	107.9657	15.679	4	109.9411	15.794	7	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:4:1:	2:4:4:	C-4:C-4:C-4:C-3:	N-3:C-4:C-4:H-1:	N-2:C-4:C-4:	C(CCHN)(CH3)2(CCN)	C(NC[6a]H)(CC3)(CH3)(H)	C(NC[6a])(CC3)(CH3)	C(CCHN)(CH3)2(CCN)	C(NC[6a]H)(CC3)(CH3)(H)	C(NC[6a])(CC3)(CH3)	114.4110	0.000	1	114.4110	0.000	1	114.4110	0.000	1	114.4110	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:4:1:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CH3)2(CCH)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC3)(CCH)(H)	C(CC[6a]CH)(CH3)2(CCH)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC3)(CCH)(H)	111.3070	0.000	1	111.3070	0.000	1	111.3070	0.000	1	111.3070	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:4:1:	4:4:3:	C-4:C-4:C-4:C-3:	C[6a]-3:P-4:C-4:H-1:	C-4:C-4:N-3:	C(CC[6a]HP)(CH3)2(CCN)	C(C[6a]C[6a]2)(PC[6a]PdC)(CC3)(H)	C(CC[6a]PdH)(CC3)(NCH)	C(CC[6a]HP)(CH3)2(CCN)	C(C[6a]C[6a]2)(PC[6a]PdC)(CC3)(H)	C(CC[6a]PdH)(CC3)(NCH)	112.7920	0.000	1	112.7920	0.000	1	112.7920	0.000	1	112.7920	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:4:2:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CCHH)(CH3)(CCH)	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)(CH3)(CCH)	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC3)(CHH)(H)	108.8315	0.105	2	108.8315	0.011	2	108.9574	0.230	5	108.9574	0.230	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:4:2:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CCHH)2(CCH)	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)2(CCH)	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC3)(CHH)(H)	108.3670	0.000	1	108.3670	0.000	1	108.9574	0.230	5	108.9574	0.230	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:4:2:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CH3)2(CCH)	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC3)(CHH)(H)	C(CC[6a]CO)(CH3)2(CCH)	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC3)(CHH)(H)	109.0830	0.000	1	109.0830	0.000	1	108.9574	0.230	5	108.9574	0.230	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	3:4:4:2:	4:3:1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:	C(CC[6a]CO)(CH3)2(CCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CC3)(OH)	C(CC3)(CHH)(H)	C(CC[6a]CO)(CH3)2(CCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CC3)(OH)	C(CC3)(CHH)(H)	109.6740	0.000	1	109.6740	0.000	1	108.9574	0.230	5	108.9574	0.230	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:2:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:N-2:C-4:	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a])(NC[6])(CC3)	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a])(NC[6])(CC3)	109.8873	3.388	3	109.8873	11.477	3	109.8873	11.477	3	110.2100	4.593	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:2:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:P-2:C-4:	C(CH3)3(CNP)	C(CC3)(H)3	C(NC[6a])(PC[6a])(CC3)	C(CH3)3(CNP)	C(CC3)(H)3	C(NC[6a])(PC[6a])(CC3)	110.3713	1.632	6	110.3713	2.664	6	110.3713	2.664	6	110.2100	4.593	9	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:3:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:N-3:C-4:	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[5a])(NPtH)(CC3)	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[5a])(NPtH)(CC3)	109.3561	2.113	11	109.3561	4.467	11	109.5599	4.935	14	109.5599	4.935	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:3:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:N-3:C-4:	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a])(NLiC)(CC3)	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a])(NLiC)(CC3)	110.3070	2.946	3	110.3070	8.677	3	109.5599	4.935	14	109.5599	4.935	14	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[5])(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[5])(CC3)(O)	111.0225	3.077	4	111.0225	9.467	4	109.6092	4.567	18	108.9472	3.886	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6])(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6])(CC3)(O)	109.3667	1.860	3	109.3667	3.458	3	109.6092	4.567	18	108.9472	3.886	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a])(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a])(CC3)(O)	109.5206	1.787	9	109.5206	3.192	9	109.6092	4.567	18	108.9472	3.886	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:O-1:	C(CHHO)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6])(CC3)(O)	C(CHHO)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6])(CC3)(O)	107.5455	0.156	2	107.5455	0.024	2	109.6092	4.567	18	108.9472	3.886	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(CH3)2(COO)	C(CC3)(H)3	C(OC[6])(CC3)(O)	C(CCHH)(CH3)2(COO)	C(CC3)(H)3	C(OC[6])(CC3)(O)	108.6542	3.239	10	108.6542	10.493	10	108.8765	3.203	151	108.9472	3.886	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(OC[5])(CC3)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(OC[5])(CC3)(O)	108.8581	2.182	27	108.8581	4.762	27	108.8765	3.203	151	108.9472	3.886	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(OC[6])(CC3)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(OC[6])(CC3)(O)	108.9396	1.631	90	108.9396	2.662	90	108.8765	3.203	151	108.9472	3.886	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	O-2:C-4:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(OC[6a])(CC3)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(OC[6a])(CC3)(O)	108.7534	1.023	24	108.7534	1.046	24	108.8765	3.203	151	108.9472	3.886	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	S-2:C-4:O-1:	C(CH3)3(COS)	C(CC3)(H)3	C(SC[5])(CC3)(O)	C(CH3)3(COS)	C(CC3)(H)3	C(SC[5])(CC3)(O)	108.7750	4.088	3	108.7750	16.713	3	108.8097	15.119	9	108.9472	3.886	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	S-2:C-4:O-1:	C(CH3)3(COS)	C(CC3)(H)3	C(SC[6a])(CC3)(O)	C(CH3)3(COS)	C(CC3)(H)3	C(SC[6a])(CC3)(O)	108.8270	4.184	6	108.8270	17.504	6	108.8097	15.119	9	108.9472	3.886	178	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6])(CC3)(OCu)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6])(CC3)(OCu)	109.4000	1.378	3	109.4000	1.899	3	109.4026	6.644	12	109.4026	6.644	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6])(CC3)(OMn)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6])(CC3)(OMn)	109.5380	2.927	3	109.5380	8.568	3	109.4026	6.644	12	109.4026	6.644	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6])(CC3)(ONi)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6])(CC3)(ONi)	109.2110	4.467	3	109.2110	19.951	3	109.4026	6.644	12	109.4026	6.644	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6])(CC3)(OZn)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6])(CC3)(OZn)	109.4613	2.456	3	109.4613	6.034	3	109.4026	6.644	12	109.4026	6.644	12	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6])(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6])(CC3)(CCH)	110.3797	4.252	3	110.3797	18.083	3	110.3548	13.147	6	110.3268	4.759	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a])(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a])(CC3)(CCH)	110.3300	3.845	3	110.3300	14.782	3	110.3548	13.147	6	110.3268	4.759	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:N-3:	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a])(CC3)(NCH)	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a])(CC3)(NCH)	109.9419	1.530	15	109.9419	2.342	15	109.8757	2.113	18	110.3268	4.759	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:N-3:	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a])(CC3)(NHH)	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a])(CC3)(NHH)	109.5450	1.170	3	109.5450	1.369	3	109.8757	2.113	18	110.3268	4.759	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	O-2:C-4:C-3:	C(CH3)3(CCO)	C(CC3)(H)3	C(OC[6a])(CC3)(CCF)	C(CH3)3(CCO)	C(CC3)(H)3	C(OC[6a])(CC3)(CCF)	110.3940	1.896	3	110.3940	3.596	3	110.3940	3.596	3	110.3268	4.759	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	P-2:C-4:C-3:	C(CH3)3(CCP)	C(CC3)(H)3	C(PC[5])(CC3)(CCP)	C(CH3)3(CCP)	C(CC3)(H)3	C(PC[5])(CC3)(CCP)	111.6183	2.439	6	111.6183	5.948	6	111.6183	5.948	6	110.3268	4.759	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:C-4:	C(CCHN)(CH3)2(CCN)	C(CC3)(H)3	C(NC[6a])(CC3)(CH3)	C(CCHN)(CH3)2(CCN)	C(CC3)(H)3	C(NC[6a])(CC3)(CH3)	108.6050	2.275	2	108.6050	5.178	2	110.1079	6.177	20	110.1079	6.177	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:C-4:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[5a])(CC3)(CH3)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[5a])(CC3)(CH3)	109.8597	2.224	3	109.8597	4.945	3	110.1079	6.177	20	110.1079	6.177	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:C-4:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a])(CCHH)(CC3)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a])(CCHH)(CC3)	110.3127	2.335	6	110.3127	5.450	6	110.1079	6.177	20	110.1079	6.177	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:C-4:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a])(CHHP)(CC3)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a])(CHHP)(CC3)	109.9020	2.983	6	109.9020	8.898	6	110.1079	6.177	20	110.1079	6.177	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	2:4:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-2:C-4:C-4:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a])(CNiCH)(CC3)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a])(CNiCH)(CC3)	111.3600	3.212	3	111.3600	10.317	3	110.1079	6.177	20	110.1079	6.177	20	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:2:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:N-2:C-4:	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6]Ca)(NC[6])(CC3)	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6]Ca)(NC[6])(CC3)	110.8577	5.455	3	110.8577	29.752	3	110.5401	7.652	48	110.4985	8.097	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:2:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:N-2:C-4:	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6]H)(NC[6a])(CC3)	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6]H)(NC[6a])(CC3)	110.2772	2.194	6	110.2772	4.814	6	110.5401	7.652	48	110.4985	8.097	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:2:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:N-2:C-4:	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6]Sm)(NC[6])(CC3)	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6]Sm)(NC[6])(CC3)	110.9335	4.776	6	110.9335	22.810	6	110.5401	7.652	48	110.4985	8.097	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:2:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:N-2:C-4:	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6]Yb)(NC[6])(CC3)	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6]Yb)(NC[6])(CC3)	110.6831	3.391	9	110.6831	11.498	9	110.5401	7.652	48	110.4985	8.097	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:2:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:N-2:C-4:	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a]H)(NC[6a])(CC3)	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a]H)(NC[6a])(CC3)	110.4141	1.717	24	110.4141	2.948	24	110.5401	7.652	48	110.4985	8.097	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:2:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	P-3:N-2:C-4:	C(CH3)3(CNP)	C(CC3)(H)3	C(PC[6a]C)(NC[6a])(CC3)	C(CH3)3(CNP)	C(CC3)(H)3	C(PC[6a]C)(NC[6a])(CC3)	110.1662	3.708	6	110.1662	13.749	6	110.1662	13.749	6	110.4985	8.097	54	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:3:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:N-3:C-4:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC[6a]H)(NLiSi)(CC3)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC[6a]H)(NLiSi)(CC3)	111.3013	3.756	6	111.3013	14.105	6	111.3013	14.105	6	110.7025	9.829	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:3:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:O-3:C-4:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]H)(OZn2)(CC3)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]H)(OZn2)(CC3)	110.0281	2.591	9	110.0281	6.712	9	110.0281	6.712	9	110.7025	9.829	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:3:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:P-3:C-4:	C(CH3)3(CCP)	C(CC3)(H)3	C(CC[6a]H)(PC[6]P)(CC3)	C(CH3)3(CCP)	C(CC3)(H)3	C(CC[6a]H)(PC[6]P)(CC3)	111.2461	3.547	9	111.2461	12.581	9	111.2461	12.581	9	110.7025	9.829	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:3:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:N-3:C-4:	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a]H)2(CC3)	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a]H)2(CC3)	110.0407	3.093	6	110.0407	9.567	6	110.4342	10.012	9	110.7025	9.829	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:3:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:N-3:C-4:	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a]Zn)2(CC3)	C(CH3)3(CNN)	C(CC3)(H)3	C(NC[6a]Zn)2(CC3)	111.2213	3.839	3	111.2213	14.737	3	110.4342	10.012	9	110.7025	9.829	33	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:Cl-1:H-1:H-1:	N-3:C-4:O-1:	C(CClHH)(CH3)2(CNO)	C(CC3)(Cl)(H)2	C(NC[6a]H)(CC3)(O)	C(CClHH)(CH3)2(CNO)	C(CC3)(Cl)(H)2	C(NC[6a]H)(CC3)(O)	107.5670	0.000	1	107.5670	0.000	1	107.5670	0.000	1	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:F-1:	C(CH3)3(CCF)	C(CC3)(H)3	C(CGeF)(CC3)(F)	C(CH3)3(CCF)	C(CC3)(H)3	C(CGeF)(CC3)(F)	109.5650	2.118	6	109.5650	4.485	6	109.5650	4.485	6	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CH3)2(CCH)	C(CC3)(H)3	C(CC[5]H)(CC3)(H)	C(CCHH)(CH3)2(CCH)	C(CC3)(H)3	C(CC[5]H)(CC3)(H)	107.4225	0.934	2	107.4225	0.873	2	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CAlH)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CAlH)(CC3)(H)	109.4617	2.084	3	109.4617	4.343	3	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CAlP)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CAlP)(CC3)(H)	109.7390	2.719	39	109.7390	7.393	39	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CB[5]H)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CB[5]H)(CC3)(H)	109.5097	3.172	3	109.5097	10.059	3	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[4]H)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[4]H)(CC3)(H)	109.3688	2.300	9	109.3688	5.288	9	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[5]C)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[5]C)(CC3)(H)	110.5497	5.270	6	110.5497	27.774	6	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[6a]2)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[6a]2)(CC3)(H)	110.3697	3.792	6	110.3697	14.381	6	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[6a]Al)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[6a]Al)(CC3)(H)	110.0224	3.244	15	110.0224	10.524	15	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[6a]B)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[6a]B)(CC3)(H)	109.8617	3.874	6	109.8617	15.009	6	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[6a]B[5])(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[6a]B[5])(CC3)(H)	110.3453	2.240	6	110.3453	5.019	6	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[6a]Ga)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC[6a]Ga)(CC3)(H)	110.1630	2.614	23	110.1630	6.832	23	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CGaGe)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CGaGe)(CC3)(H)	109.6335	3.627	6	109.6335	13.156	6	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CIrH)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CIrH)(CC3)(H)	110.0807	2.849	3	110.0807	8.114	3	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CNiO)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CNiO)(CC3)(H)	110.2453	1.218	3	110.2453	1.485	3	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(COsC)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(COsC)(CC3)(H)	110.3180	0.811	3	110.3180	0.658	3	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CP[5]Al)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CP[5]Al)(CC3)(H)	109.8943	3.378	6	109.8943	11.414	6	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CRhH)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CRhH)(CC3)(H)	109.7903	2.068	3	109.7903	4.278	3	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CSiC)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CSiC)(CC3)(H)	109.6603	0.920	3	109.6603	0.846	3	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CSi[4]Ga)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CSi[4]Ga)(CC3)(H)	109.7700	1.314	3	109.7700	1.726	3	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CTiC)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CTiC)(CC3)(H)	110.1733	2.578	6	110.1733	6.645	6	109.8996	7.697	154	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[5]H)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[5]H)(CC3)(O)	109.4390	0.673	3	109.4390	0.453	3	109.6827	2.645	12	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[5a]C)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[5a]C)(CC3)(O)	109.9133	1.317	3	109.9133	1.734	3	109.6827	2.645	12	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]C)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]C)(CC3)(O)	109.5597	1.567	3	109.5597	2.456	3	109.6827	2.645	12	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]H)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]H)(CC3)(O)	109.8190	3.113	3	109.8190	9.688	3	109.6827	2.645	12	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:H-1:	C(CH3)3(CHN)	C(CC3)(H)3	C(NB[5]Mg)(CC3)(H)	C(CH3)3(CHN)	C(CC3)(H)3	C(NB[5]Mg)(CC3)(H)	109.0317	2.879	3	109.0317	8.290	3	109.3473	3.524	7	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:H-1:	C(CH3)3(CHN)	C(CC3)(H)3	C(NC[6]H)(CC3)(H)	C(CH3)3(CHN)	C(CC3)(H)3	C(NC[6]H)(CC3)(H)	109.5657	1.421	3	109.5657	2.018	3	109.3473	3.524	7	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:H-1:	C(CHHN)(CHHS)(CH3)(CHN)	C(CC3)(H)3	C(NCoC)(CC3)(H)	C(CHHN)(CHHS)(CH3)(CHN)	C(CC3)(H)3	C(NCoC)(CC3)(H)	109.6390	0.000	1	109.6390	0.000	1	109.3473	3.524	7	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CHHS)(CH3)(CNO)	C(CC3)(H)3	C(NC[6a]H)(CC3)(O)	C(CC[6a]HH)(CHHS)(CH3)(CNO)	C(CC3)(H)3	C(NC[6a]H)(CC3)(O)	111.7830	0.000	1	111.7830	0.000	1	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CClHH)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6a]H)(CC3)(O)	C(CClHH)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6a]H)(CC3)(O)	110.9795	5.568	2	110.9795	31.008	2	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[5]H)(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[5]H)(CC3)(O)	109.5451	1.915	15	109.5451	3.667	15	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[5a]C)(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[5a]C)(CC3)(O)	109.9591	3.533	12	109.9591	12.484	12	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[5a]H)(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[5a]H)(CC3)(O)	109.1004	1.855	12	109.1004	3.440	12	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6]H)(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6]H)(CC3)(O)	109.3036	2.019	45	109.3036	4.077	45	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]2)(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]2)(CC3)(O)	110.1853	3.234	3	110.1853	10.460	3	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]C)(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]C)(CC3)(O)	110.5640	2.470	3	110.5640	6.102	3	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]H)(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]H)(CC3)(O)	109.4431	2.513	264	109.4431	6.316	264	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]N)(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]N)(CC3)(O)	109.7368	2.213	9	109.7368	4.897	9	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NN[5a]H)(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NN[5a]H)(CC3)(O)	109.2733	3.049	3	109.2733	9.298	3	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NN[6]H)(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NN[6]H)(CC3)(O)	109.3768	2.849	6	109.3768	8.116	6	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(NPtH)(CC3)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(NPtH)(CC3)(O)	109.6709	3.343	78	109.6709	11.175	78	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6a]H)(CC3)(O)	C(CHHN)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6a]H)(CC3)(O)	110.9680	4.596	2	110.9680	21.125	2	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CHHS)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6a]H)(CC3)(O)	C(CHHS)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6a]H)(CC3)(O)	110.2045	1.199	2	110.2045	1.437	2	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CNiHH)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6a]Ni)(CC3)(O)	C(CNiHH)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6a]Ni)(CC3)(O)	108.1933	1.532	4	108.1933	2.348	4	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CPdCH)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6a]Pd)(CC3)(O)	C(CPdCH)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6a]Pd)(CC3)(O)	108.3663	1.443	6	108.3663	2.083	6	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CPdHH)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6]Pd)(CC3)(O)	C(CPdHH)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6]Pd)(CC3)(O)	107.3610	1.491	2	107.3610	2.222	2	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CPdHH)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6a]Pd)(CC3)(O)	C(CPdHH)(CH3)2(CNO)	C(CC3)(H)3	C(NC[6a]Pd)(CC3)(O)	107.6650	2.381	10	107.6650	5.669	10	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(CPdHH)(CH3)2(CNO)	C(CC3)(H)3	C(NPdS)(CC3)(O)	C(CPdHH)(CH3)2(CNO)	C(CC3)(H)3	C(NPdS)(CC3)(O)	108.4910	1.771	4	108.4910	3.137	4	109.4332	6.809	483	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	P-3:C-4:H-1:	C(CH3)3(CHP)	C(CC3)(H)3	C(PAlC)(CC3)(H)	C(CH3)3(CHP)	C(CC3)(H)3	C(PAlC)(CC3)(H)	109.2527	3.645	3	109.2527	13.286	3	109.2371	9.350	9	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	P-3:C-4:H-1:	C(CH3)3(CHP)	C(CC3)(H)3	C(PC[3x6]Ga)(CC3)(H)	C(CH3)3(CHP)	C(CC3)(H)3	C(PC[3x6]Ga)(CC3)(H)	109.2953	3.072	3	109.2953	9.436	3	109.2371	9.350	9	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	P-3:C-4:H-1:	C(CH3)3(CHP)	C(CC3)(H)3	C(PGaC)(CC3)(H)	C(CH3)3(CHP)	C(CC3)(H)3	C(PGaC)(CC3)(H)	109.1633	3.829	3	109.1633	14.663	3	109.2371	9.350	9	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:H-1:	C(NNiCC)(CH3)2(CHN)	C(CCCN)(H)3	C(NC[6a]Ni)(CCCN)(H)	C(NNiCC)(CH3)2(CHN)	C(CCCN)(H)3	C(NC[6a]Ni)(CCCN)(H)	107.8270	3.641	6	107.8270	13.253	6	107.7606	10.606	8	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:H-1:	C(NPdCC)(CH3)2(CHN)	C(CCCN)(H)3	C(NC[6a]Pd)(CCCN)(H)	C(NPdCC)(CH3)2(CHN)	C(CCCN)(H)3	C(NC[6a]Pd)(CCCN)(H)	107.5615	2.805	2	107.5615	7.869	2	107.7606	10.606	8	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(NCoHH)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6a]Co)(CCCN)(O)	C(NCoHH)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6a]Co)(CCCN)(O)	108.8105	0.609	2	108.8105	0.371	2	109.4661	2.940	16	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(NNiCH)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6a]Ni)(CCCN)(O)	C(NNiCH)(CH3)2(CNO)	C(CCCN)(H)3	C(NC[6a]Ni)(CCCN)(O)	109.5598	1.813	14	109.5598	3.288	14	109.4661	2.940	16	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	N[4]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:H-1:	C(N[4]C[4]2Ni)(CH3)2(CHN)	C(CN[4]CC)(H)3	C(NC[6a]Ni)(CN[4]CC)(H)	C(N[4]C[4]2Ni)(CH3)2(CHN)	C(CN[4]CC)(H)3	C(NC[6a]Ni)(CN[4]CC)(H)	108.3325	2.535	2	108.3325	6.426	2	108.3325	6.426	2	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	N[5]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:H-1:	C(N[5]C[5]2Ni)(CH3)2(CHN)	C(CN[5]CC)(H)3	C(NC[6a]Ni)(CN[5]CC)(H)	C(N[5]C[5]2Ni)(CH3)2(CHN)	C(CN[5]CC)(H)3	C(NC[6a]Ni)(CN[5]CC)(H)	107.4010	2.802	2	107.4010	7.849	2	107.4010	7.849	2	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	P-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:H-1:	C(PC[6a]2Ir)(CH3)2(CHN)	C(CCCP)(H)3	C(NC[6a]Ir)(CCCP)(H)	C(PC[6a]2Ir)(CH3)2(CHN)	C(CCCP)(H)3	C(NC[6a]Ir)(CCCP)(H)	108.3058	3.151	4	108.3058	9.931	4	108.4865	12.503	8	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	P-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:H-1:	C(PC[6a]2Pd)(CH3)2(CHN)	C(CCCP)(H)3	C(NC[6a]Pd)(CCCP)(H)	C(PC[6a]2Pd)(CH3)2(CHN)	C(CCCP)(H)3	C(NC[6a]Pd)(CCCP)(H)	108.7730	5.258	2	108.7730	27.647	2	108.4865	12.503	8	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	P-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:H-1:	C(PC[6a]2Rh)(CH3)2(CHN)	C(CCCP)(H)3	C(NC[6a]Rh)(CCCP)(H)	C(PC[6a]2Rh)(CH3)2(CHN)	C(CCCP)(H)3	C(NC[6a]Rh)(CCCP)(H)	108.5615	5.457	2	108.5615	29.776	2	108.4865	12.503	8	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	S-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(SFeOO)(CH3)2(CNO)	C(CCCS)(H)3	C(NC[6a]Fe)(CCCS)(O)	C(SFeOO)(CH3)2(CNO)	C(CCCS)(H)3	C(NC[6a]Fe)(CCCS)(O)	109.8053	1.871	4	109.8053	3.501	4	109.9983	4.100	6	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:1:	S-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-1:	C(SNiOO)(CH3)2(CNO)	C(CCCS)(H)3	C(NC[6a]Ni)(CCCS)(O)	C(SNiOO)(CH3)2(CNO)	C(CCCS)(H)3	C(NC[6a]Ni)(CCCS)(O)	110.3845	3.091	2	110.3845	9.553	2	109.9983	4.100	6	109.5005	6.907	714	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]H)(CC3)(OAl)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]H)(CC3)(OAl)	109.6634	2.430	18	109.6634	5.903	18	109.7958	6.457	27	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]H)(CC3)(OCr)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]H)(CC3)(OCr)	109.5317	3.361	3	109.5317	11.299	3	109.7958	6.457	27	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]H)(CC3)(OZn)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]H)(CC3)(OZn)	109.8073	2.785	3	109.8073	7.758	3	109.7958	6.457	27	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6a]Rh)(CC3)(OC)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6a]Rh)(CC3)(OC)	110.8427	3.577	3	110.8427	12.798	3	109.7958	6.457	27	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6]H)(CC3)(OCo)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6]H)(CC3)(OCo)	109.4090	2.988	9	109.4090	8.930	9	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6]H)(CC3)(OCu)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6]H)(CC3)(OCu)	109.5023	2.814	3	109.5023	7.920	3	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6]H)(CC3)(OMn)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6]H)(CC3)(OMn)	109.0723	4.860	3	109.0723	23.619	3	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6]H)(CC3)(ONi)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6]H)(CC3)(ONi)	109.2713	2.034	3	109.2713	4.136	3	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6]H)(CC3)(OZn)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6]H)(CC3)(OZn)	109.1773	2.811	9	109.1773	7.902	9	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]Al)(CC3)(OAl)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]Al)(CC3)(OAl)	109.9207	3.489	12	109.9207	12.173	12	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]H)(CC3)(OPd)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]H)(CC3)(OPd)	109.3155	1.300	11	109.3155	1.691	11	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]Ni)(CC3)(OP)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]Ni)(CC3)(OP)	110.1807	5.848	3	110.1807	34.196	3	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]Pd)(CC3)(OP)	C(CH3)3(CNO)	C(CC3)(H)3	C(NC[6a]Pd)(CC3)(OP)	110.1997	4.840	3	110.1997	23.423	3	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NPtH)(CC3)(OC)	C(CH3)3(CNO)	C(CC3)(H)3	C(NPtH)(CC3)(OC)	109.3330	3.111	3	109.3330	9.679	3	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NPtH)(CC3)(OCu)	C(CH3)3(CNO)	C(CC3)(H)3	C(NPtH)(CC3)(OCu)	109.6898	2.698	36	109.6898	7.280	36	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NPtH)(CC3)(OFe)	C(CH3)3(CNO)	C(CC3)(H)3	C(NPtH)(CC3)(OFe)	109.4198	2.317	6	109.4198	5.368	6	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NPtH)(CC3)(OPd)	C(CH3)3(CNO)	C(CC3)(H)3	C(NPtH)(CC3)(OPd)	109.6176	2.667	12	109.6176	7.112	12	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NPtH)(CC3)(OPt)	C(CH3)3(CNO)	C(CC3)(H)3	C(NPtH)(CC3)(OPt)	109.4637	3.198	75	109.4637	10.228	75	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NRuC)(CC3)(ORu)	C(CH3)3(CNO)	C(CC3)(H)3	C(NRuC)(CC3)(ORu)	111.5788	1.930	5	111.5788	3.724	5	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:O-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(NRuH)(CC3)(ORu)	C(CH3)3(CNO)	C(CC3)(H)3	C(NRuH)(CC3)(ORu)	109.6817	3.507	6	109.6817	12.301	6	109.5879	8.655	199	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	O-3:C-4:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(OMn2)(CC3)(OMn)	C(CH3)3(COO)	C(CC3)(H)3	C(OMn2)(CC3)(OMn)	109.3635	1.821	11	109.3635	3.315	11	109.3635	3.315	11	109.6012	8.120	237	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CP[4]O)(CC3)(CCH)	C(CH3)3(CCC)	C(CC3)(H)3	C(CP[4]O)(CC3)(CCH)	110.4110	1.572	3	110.4110	2.470	3	110.3283	1.013	6	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CReC)(CC3)(CCH)	C(CH3)3(CCC)	C(CC3)(H)3	C(CReC)(CC3)(CCH)	110.2457	0.208	3	110.2457	0.043	3	110.3283	1.013	6	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6]Co)(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6]Co)(CC3)(CCH)	110.1903	2.285	3	110.1903	5.221	3	111.4683	18.186	367	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6]Cr)(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6]Cr)(CC3)(CCH)	111.2027	4.587	6	111.2027	21.045	6	111.4683	18.186	367	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Al)(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Al)(CC3)(CCH)	111.5871	5.484	14	111.5871	30.070	14	111.4683	18.186	367	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]B)(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]B)(CC3)(CCH)	111.2420	1.429	3	111.2420	2.042	3	111.4683	18.186	367	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Co)(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Co)(CC3)(CCH)	111.4086	4.035	78	111.4086	16.285	78	111.4683	18.186	367	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Cr)(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Cr)(CC3)(CCH)	111.6207	5.502	6	111.6207	30.272	6	111.4683	18.186	367	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Fe)(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Fe)(CC3)(CCH)	111.5333	4.455	162	111.5333	19.846	162	111.4683	18.186	367	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Mg)(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Mg)(CC3)(CCH)	111.5327	4.427	6	111.5327	19.599	6	111.4683	18.186	367	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Ni)(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Ni)(CC3)(CCH)	111.6180	4.347	35	111.6180	18.899	35	111.4683	18.186	367	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Pb)(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Pb)(CC3)(CCH)	111.0320	3.049	12	111.0320	9.296	12	111.4683	18.186	367	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Sn)(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Sn)(CC3)(CCH)	111.3658	4.409	24	111.3658	19.442	24	111.4683	18.186	367	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Zn)(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NC[6a]Zn)(CC3)(CCH)	111.6681	3.982	15	111.6681	15.855	15	111.4683	18.186	367	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NLiH)(CC3)(CHP)	C(CH3)3(CCN)	C(CC3)(H)3	C(NLiH)(CC3)(CHP)	110.3750	3.058	3	110.3750	9.354	3	111.4683	18.186	367	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	S-3:C-4:C-3:	C(CC[5a]HO)(CH3)2(CCS)	C(CC3)(H)3	C(SC[6a]O)(CC3)(CHH)	C(CC[5a]HO)(CH3)2(CCS)	C(CC3)(H)3	C(SC[6a]O)(CC3)(CHH)	110.8830	0.006	2	110.8830	0.000	2	110.2690	0.503	4	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	S-3:C-4:C-3:	C(CC[6a]HO)(CCHH)(CH3)(CCS)	C(CC3)(H)3	C(SC[6a]O)(CC3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCS)	C(CC3)(H)3	C(SC[6a]O)(CC3)(CHH)	109.6550	0.000	2	109.6550	0.000	2	110.2690	0.503	4	111.4374	17.755	377	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CH3)2(CCC)	C(CC3)(H)3	C(CZrC)(CC3)2	C(CCHH)(CH3)2(CCC)	C(CC3)(H)3	C(CZrC)(CC3)2	109.8311	1.606	8	109.8311	2.580	8	110.7681	7.007	14	110.7494	7.943	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-3:C-4:C-4:	C(CH3)3(CCC)	C(CC3)(H)3	C(CZrC)(CC3)2	C(CH3)3(CCC)	C(CC3)(H)3	C(CZrC)(CC3)2	112.0175	3.366	6	112.0175	11.327	6	110.7681	7.007	14	110.7494	7.943	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(CH3)3(CCN)	C(CC3)(H)3	C(NMn2)(CC3)2	C(CH3)3(CCN)	C(CC3)(H)3	C(NMn2)(CC3)2	111.2437	3.364	12	111.2437	11.319	12	110.8225	8.589	22	110.7494	7.943	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(CH3)3(CCN)	C(CC3)(H)3	C(NNbH)(CC3)2	C(CH3)3(CCN)	C(CC3)(H)3	C(NNbH)(CC3)2	110.9455	2.915	6	110.9455	8.495	6	110.8225	8.589	22	110.7494	7.943	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(CPdHH)(CH3)2(CCN)	C(CC3)(H)3	C(NPdO)(CC3)(CH3)	C(CPdHH)(CH3)2(CCN)	C(CC3)(H)3	C(NPdO)(CC3)(CH3)	109.3745	0.961	4	109.3745	0.924	4	110.8225	8.589	22	110.7494	7.943	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	3:4:4:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-3:C-4:C-4:	C(NC[6a]NiH)(CH3)2(CCN)	C(CCCN)(H)3	C(NC[6a]Ni)(CCCN)(CH3)	C(NC[6a]NiH)(CH3)2(CCN)	C(CCCN)(H)3	C(NC[6a]Ni)(CCCN)(CH3)	109.8130	4.534	2	109.8130	20.557	2	109.8130	20.557	2	110.7494	7.943	38	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:O-1:	C(CCHH)(CH3)2(CHO)	C(CC3)(H)3	C(CC3)(H)(O)	C(CCHH)(CH3)2(CHO)	C(CC3)(H)3	C(CC3)(H)(O)	108.0395	2.524	4	108.0395	6.372	4	108.0414	10.646	14	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:O-1:	C(CC[5]HO)(CH3)2(CHO)	C(CC3)(H)3	C(CC3)(H)(O)	C(CC[5]HO)(CH3)2(CHO)	C(CC3)(H)3	C(CC3)(H)(O)	108.0422	3.641	10	108.0422	13.254	10	108.0414	10.646	14	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(O)2	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(O)2	109.6548	3.551	33	109.6548	12.611	33	109.5822	12.409	34	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CHHN)2(CH3)(COO)	C(CC3)(H)3	C(CC3)(O)2	C(CHHN)2(CH3)(COO)	C(CC3)(H)3	C(CC3)(O)2	107.1850	0.000	1	107.1850	0.000	1	109.5822	12.409	34	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C-4:C-4:N-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(CH3)(NH3)(COO)	C(CCCN)(H)3	C(CCCN)(O)2	C(CCHH)(CH3)(NH3)(COO)	C(CCCN)(H)3	C(CCCN)(O)2	109.0568	1.133	5	109.0568	1.283	5	109.6646	3.851	9	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C-4:C-4:N-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CC[6a]HH)(CH3)(NH3)(COO)	C(CCCN)(H)3	C(CCCN)(O)2	C(CC[6a]HH)(CH3)(NH3)(COO)	C(CCCN)(H)3	C(CCCN)(O)2	107.9300	0.000	1	107.9300	0.000	1	109.6646	3.851	9	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C-4:C-4:N-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CH3)2(NH3)(COO)	C(CCCN)(H)3	C(CCCN)(O)2	C(CH3)2(NH3)(COO)	C(CCCN)(H)3	C(CCCN)(O)2	110.1370	2.391	2	110.1370	5.719	2	109.6646	3.851	9	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C-4:C-4:N-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(CSiHH)(CH3)(NH3)(COO)	C(CCCN)(H)3	C(CCCN)(O)2	C(CSiHH)(CH3)(NH3)(COO)	C(CCCN)(H)3	C(CCCN)(O)2	113.4930	0.000	1	113.4930	0.000	1	109.6646	3.851	9	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C[5]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:O-1:	C(C[5]C[5]2H)(CH3)2(CHO)	C(CC[5]CC)(H)3	C(CC[5]CC)(H)(O)	C(C[5]C[5]2H)(CH3)2(CHO)	C(CC[5]CC)(H)3	C(CC[5]CC)(H)(O)	106.8065	1.279	2	106.8065	1.636	2	106.8065	1.636	2	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(NCuCH)(CCHH)(CH3)(CHH)	C(CCCN)(H)3	C(CCCN)(H)2	C(NCuCH)(CCHH)(CH3)(CHH)	C(CCCN)(H)3	C(CCCN)(H)2	109.8900	0.000	1	109.8900	0.000	1	109.8900	0.000	1	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-1:O-1:	C(NCHH)(CH3)2(COO)	C(CCCN)(H)3	C(CCCN)(O)2	C(NCHH)(CH3)2(COO)	C(CCCN)(H)3	C(CCCN)(O)2	110.6010	3.086	6	110.6010	9.526	6	110.6010	9.526	6	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	P-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(PPdCC)(CH3)2(CHH)	C(CCCP)(H)3	C(CCCP)(H)2	C(PPdCC)(CH3)2(CHH)	C(CCCP)(H)3	C(CCCP)(H)2	108.2065	0.827	2	108.2065	0.683	2	108.2065	0.683	2	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	S-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(SN[5]OO)(CH3)2(CHH)	C(CCCS)(H)3	C(CCCS)(H)2	C(SN[5]OO)(CH3)2(CHH)	C(CCCS)(H)3	C(CCCS)(H)2	110.2485	3.642	2	110.2485	13.266	2	110.2485	13.266	2	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	Si-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(SiCCN)(CH3)2(CHH)	C(CSiCC)(H)3	C(CSiCC)(H)2	C(SiCCN)(CH3)2(CHH)	C(CSiCC)(H)3	C(CSiCC)(H)2	109.1805	2.444	2	109.1805	5.975	2	108.5771	2.437	8	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	Si-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(SiCCO)(CH3)2(CHH)	C(CSiCC)(H)3	C(CSiCC)(H)2	C(SiCCO)(CH3)2(CHH)	C(CSiCC)(H)3	C(CSiCC)(H)2	108.9590	1.219	4	108.9590	1.487	4	108.5771	2.437	8	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	Si-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(SiC[6a]2O)(CH3)2(CHH)	C(CSiCC)(H)3	C(CSiCC)(H)2	C(SiC[6a]2O)(CH3)2(CHH)	C(CSiCC)(H)3	C(CSiCC)(H)2	107.2100	1.253	2	107.2100	1.570	2	108.5771	2.437	8	109.2050	9.294	78	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-2:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CC)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CC)(H)	109.3943	1.521	21	109.3943	2.315	21	109.4228	2.530	24	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-2:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(COs)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(COs)(H)	109.6217	2.426	3	109.6217	5.885	3	109.4228	2.530	24	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-2:H-1:	C(CHHN)(CH3)2(CHN)	C(CC3)(H)3	C(CC3)(NO)(H)	C(CHHN)(CH3)2(CHN)	C(CC3)(H)3	C(CC3)(NO)(H)	109.3643	1.864	6	109.3643	3.475	6	109.3643	3.475	6	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-2:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NC)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NC)(O)	109.1970	3.398	3	109.1970	11.544	3	109.3054	3.993	9	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-2:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NCr)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NCr)(O)	109.1433	0.714	3	109.1433	0.510	3	109.3054	3.993	9	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-2:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NV)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NV)(O)	109.5760	1.937	3	109.5760	3.750	3	109.3054	3.993	9	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCHO)(CH3)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CCHH)(CCHO)(CH3)(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	110.2710	0.000	1	110.2710	0.000	1	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CCHH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	107.3715	1.832	2	107.3715	3.357	2	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	C(CCHH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	108.6345	1.643	2	108.6345	2.698	2	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHN)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CCHN)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	109.3793	2.829	10	109.3793	8.003	10	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CCHO)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	107.9870	2.902	4	107.9870	8.421	4	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CC[5]HH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	109.4875	0.883	2	109.4875	0.780	2	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HN)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CC[6]HN)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	108.5890	5.616	2	108.5890	31.538	2	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	108.8760	0.315	2	108.8760	0.099	2	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CC[6a]HH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	108.5287	1.633	6	108.5287	2.667	6	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	C(CC[6a]HN)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	108.1725	2.889	2	108.1725	8.344	2	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OC)(O)	109.0269	1.753	113	109.0269	3.074	113	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCo)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCo)(O)	109.1760	1.669	3	109.1760	2.786	3	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OFe)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OFe)(O)	109.2770	1.759	21	109.2770	3.095	21	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	108.9378	1.777	24	108.9378	3.158	24	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMg)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMg)(O)	109.0812	1.337	6	109.0812	1.787	6	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMn)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMn)(O)	110.2800	3.748	3	110.2800	14.049	3	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMo)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMo)(O)	109.3407	2.980	3	109.3407	8.878	3	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ON)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ON)(O)	108.7319	2.111	9	108.7319	4.457	9	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ONb)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ONb)(O)	109.3757	0.677	3	109.3757	0.458	3	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ONi)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ONi)(O)	109.2932	2.548	6	109.2932	6.492	6	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OP)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OP)(O)	108.9297	2.712	3	108.9297	7.354	3	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OPd)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OPd)(O)	109.2949	1.769	9	109.2949	3.130	9	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OPt)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OPt)(O)	109.2269	2.401	15	109.2269	5.763	15	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ORh)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ORh)(O)	109.4127	2.287	3	109.4127	5.228	3	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ORu)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ORu)(O)	109.2568	2.462	6	109.2568	6.062	6	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OW)(O)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OW)(O)	109.2860	3.074	3	109.2860	9.451	3	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)2(CH3)(COO)	C(CC3)(H)3	C(CC3)(OCo)(O)	C(CHHN)2(CH3)(COO)	C(CC3)(H)3	C(CC3)(OCo)(O)	110.6130	0.000	1	110.6130	0.000	1	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)2(CH3)(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	C(CHHN)2(CH3)(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	107.0250	0.000	1	107.0250	0.000	1	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	C(CHHO)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	109.2909	0.942	8	109.2909	0.887	8	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CN[6]HH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	C(CN[6]HH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OH)(O)	109.1765	6.004	2	109.1765	36.049	2	109.0653	3.729	275	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:S-1:	C(CH3)3(COS)	C(CC3)(H)3	C(CC3)(OC)(S)	C(CH3)3(COS)	C(CC3)(H)3	C(CC3)(OC)(S)	109.4770	2.291	6	109.4770	5.251	6	109.4770	5.251	6	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:N-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CH3)2(NH3)(COO)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CH3)2(NH3)(COO)	C(CCCN)(H)3	C(CCCN)(OC)(O)	110.4339	0.717	10	110.4339	0.514	10	110.3991	0.473	12	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:C-4:N-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CSiHH)(CH3)(NH3)(COO)	C(CCCN)(H)3	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(NH3)(COO)	C(CCCN)(H)3	C(CCCN)(OC)(O)	110.2250	0.714	2	110.2250	0.510	2	110.3991	0.473	12	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C-4:N-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(CSiHH)(NRhHH)(CH3)(COO)	C(CCCN)(H)3	C(CCCN)(ORh)(O)	C(CSiHH)(NRhHH)(CH3)(COO)	C(CCCN)(H)3	C(CCCN)(ORh)(O)	111.7400	0.000	1	111.7400	0.000	1	111.7400	0.000	1	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[3,5]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	C(CC[3,5]CC)(H)3	C(CC[3,5]CC)(OC)(O)	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	C(CC[3,5]CC)(H)3	C(CC[3,5]CC)(OC)(O)	111.1810	0.000	1	111.1810	0.000	1	111.1810	0.000	1	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5,6]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-2:O-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	C(CC[5,6]CC)(H)3	C(CC[5,6]CC)(NC[6])(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	C(CC[5,6]CC)(H)3	C(CC[5,6]CC)(NC[6])(O)	108.7425	0.375	2	108.7425	0.141	2	108.7425	0.141	2	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[6]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[5,6]C[6]H)(CH3)2(COO)	C(CC[6]CC)(H)3	C(CC[6]CC)(OC)(O)	C(C[6]C[5,6]C[6]H)(CH3)2(COO)	C(CC[6]CC)(H)3	C(CC[6]CC)(OC)(O)	107.2495	1.133	2	107.2495	1.285	2	108.5172	3.096	18	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[6]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(CH3)2(COO)	C(CC[6]CC)(H)3	C(CC[6]CC)(OC)(O)	C(C[6]C[6]2H)(CH3)2(COO)	C(CC[6]CC)(H)3	C(CC[6]CC)(OC)(O)	108.5483	1.526	14	108.5483	2.329	14	108.5172	3.096	18	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[6]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[6]C[6]O[6]H)(CH3)2(COO)	C(CC[6]CC)(H)3	C(CC[6]CC)(OC)(O)	C(C[6]C[6]O[6]H)(CH3)2(COO)	C(CC[6]CC)(H)3	C(CC[6]CC)(OC)(O)	109.5675	3.953	2	109.5675	15.630	2	108.5172	3.096	18	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NCoHH)(CHOO)(CH3)(COO)	C(CCCN)(H)3	C(CCCN)(OCo)(O)	C(NCoHH)(CHOO)(CH3)(COO)	C(CCCN)(H)3	C(CCCN)(OCo)(O)	110.7275	0.401	2	110.7275	0.161	2	109.6801	5.640	8	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(NIrHH)(CH3)2(COO)	C(CCCN)(H)3	C(CCCN)(OIr)(O)	C(NIrHH)(CH3)2(COO)	C(CCCN)(H)3	C(CCCN)(OIr)(O)	109.3310	2.698	6	109.3310	7.279	6	109.6801	5.640	8	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	S-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(SC[6a]OO)(CCCH)(CH3)(COO)	C(CCCS)(H)3	C(CCCS)(OH)(O)	C(SC[6a]OO)(CCCH)(CH3)(COO)	C(CCCS)(H)3	C(CCCS)(OH)(O)	109.8570	0.000	1	109.8570	0.000	1	109.8570	0.000	1	109.1507	3.585	363	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-2:C-2:	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CC)2	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CC)2	109.3219	1.410	12	109.3219	1.989	12	109.3219	1.989	12	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:N-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(OPt)(NC)	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(OPt)(NC)	109.6278	1.621	6	109.6278	2.627	6	109.8886	3.027	15	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:N-2:	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(ORh)(NC)	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(ORh)(NC)	110.0624	1.889	9	110.0624	3.570	9	109.8886	3.027	15	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)2	C(CCHH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OC)2	109.0815	0.916	2	109.0815	0.839	2	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OZr)(OC)	C(CCHH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OZr)(OC)	107.1545	1.667	2	107.1545	2.778	2	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CC[6a]HH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OCu)2	C(CC[6a]HH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OCu)2	109.4370	2.089	8	109.4370	4.362	8	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CC[6a]HH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(ORh)2	C(CC[6a]HH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(ORh)2	109.2732	1.678	28	109.2732	2.815	28	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OAl)2	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OAl)2	108.4923	3.455	3	108.4923	11.934	3	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCa)(OCo)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCa)(OCo)	108.9968	2.206	9	108.9968	4.865	9	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCo)(OC)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCo)(OC)	109.0473	2.299	3	109.0473	5.287	3	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCo)(OCr)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCo)(OCr)	108.9525	2.603	12	108.9525	6.778	12	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCo)(OFe)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCo)(OFe)	108.8788	2.009	9	108.8788	4.035	9	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCo)2	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCo)2	109.9809	2.824	12	109.9809	7.974	12	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCr)2	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCr)2	108.6573	2.792	38	108.6573	7.793	38	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCu)2	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OCu)2	109.4533	2.810	6	109.4533	7.898	6	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OFe)(OH)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OFe)(OH)	108.3387	6.248	3	108.3387	39.038	3	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OFe)(ONi)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OFe)(ONi)	109.2990	2.223	18	109.2990	4.943	18	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OFe)2	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OFe)2	109.0251	2.348	118	109.0251	5.513	118	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMg)(OH)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMg)(OH)	108.7797	2.265	12	108.7797	5.130	12	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMg)2	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMg)2	109.0249	2.593	9	109.0249	6.721	9	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMn)(OH)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMn)(OH)	108.0702	1.763	12	108.0702	3.108	12	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMn)2	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OMn)2	109.4349	2.291	17	109.4349	5.247	17	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ONi)(OH)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ONi)(OH)	108.4443	5.537	3	108.4443	30.655	3	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ONi)2	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ONi)2	109.3011	1.978	32	109.3011	3.912	32	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OPd)2	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OPd)2	110.4537	3.240	18	110.4537	10.495	18	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OPt)2	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OPt)2	109.6765	2.184	6	109.6765	4.772	6	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ORh)2	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ORh)2	109.0437	2.361	9	109.0437	5.576	9	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ORu)2	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(ORu)2	108.9728	2.410	15	108.9728	5.807	15	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OSm)(OZn)	C(CH3)3(COO)	C(CC3)(H)3	C(CC3)(OSm)(OZn)	109.2336	2.274	18	109.2336	5.172	18	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:O-2:O-2:	C(CPdHH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OPd)(OC)	C(CPdHH)(CH3)2(COO)	C(CC3)(H)3	C(CC3)(OPd)(OC)	109.1865	5.373	2	109.1865	28.872	2	109.1154	5.803	424	109.1466	5.618	451	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-2:C-4:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC[6a]HH)(NC[6a])(CC3)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC[6a]HH)(NC[6a])(CC3)	110.0283	3.581	3	110.0283	12.824	3	109.7927	6.309	6	110.4101	4.845	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-2:C-4:	C(CH3)3(CCN)	C(CC3)(H)3	C(CP[5]HH)(NC[6a])(CC3)	C(CH3)3(CCN)	C(CC3)(H)3	C(CP[5]HH)(NC[6a])(CC3)	109.5570	1.668	3	109.5570	2.782	3	109.7927	6.309	6	110.4101	4.845	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:2:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:P-2:C-4:	C(CH3)3(CCP)	C(CC3)(H)3	C(CC[6a]HO)(PC[6])(CC3)	C(CH3)3(CCP)	C(CC3)(H)3	C(CC[6a]HO)(PC[6])(CC3)	111.1510	1.723	5	111.1510	2.969	5	111.1510	2.969	5	110.4101	4.845	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:Cl-1:H-1:H-1:	C-4:N-3:O-1:	C(CClHH)(CH3)2(CNO)	C(CC3)(Cl)(H)2	C(CC3)(NCH)(O)	C(CClHH)(CH3)2(CNO)	C(CC3)(Cl)(H)2	C(CC3)(NCH)(O)	108.6990	0.000	1	108.6990	0.000	1	108.6990	0.000	1	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:F-1:F-1:F-1:	C-4:N-3:O-1:	C(CF3)2(CH3)(CNO)	C(CC3)(F)3	C(CC3)(NCH)(O)	C(CF3)2(CH3)(CNO)	C(CC3)(F)3	C(CC3)(NCH)(O)	107.8265	0.264	2	107.8265	0.070	2	107.8265	0.070	2	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:F-1:	C(CH3)3(CCF)	C(CC3)(H)3	C(CC3)(CCO)(F)	C(CH3)3(CCF)	C(CC3)(H)3	C(CC3)(CCO)(F)	110.3940	5.739	3	110.3940	32.931	3	110.3940	32.931	3	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC3)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCC)(H)	C(CC3)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCC)(H)	109.7145	6.079	2	109.7145	36.954	2	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC3)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	C(CC3)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	108.8222	2.490	6	108.8222	6.202	6	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCCH)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	C(CCCH)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	110.8165	2.430	4	110.8165	5.906	4	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CC3)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CCHH)(CC3)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	112.2210	0.000	1	112.2210	0.000	1	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCHN)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CCHH)(CCHN)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	111.3240	1.199	2	111.3240	1.438	2	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCHO)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CCHH)(CCHO)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	108.4889	0.800	8	108.4889	0.640	8	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	C(CCHH)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	111.2528	1.362	24	111.2528	1.856	24	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CHHO)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	C(CCHH)(CHHO)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	108.8505	0.244	2	108.8505	0.060	2	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHN)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CCHN)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	110.0985	2.510	4	110.0985	6.302	4	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	C(CCHO)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	110.7191	2.546	18	110.7191	6.480	18	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CCHO)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	109.8448	2.935	6	109.8448	8.613	6	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[3]HH)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	C(CC[3]HH)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	110.8490	2.773	2	110.8490	7.691	2	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]2H)(CHHO)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	C(CC[6a]2H)(CHHO)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	112.0180	0.000	1	112.0180	0.000	1	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	C(CC[6a]CH)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	109.6910	3.985	2	109.6910	15.882	2	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]CO)(CCHH)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	110.9085	0.115	2	110.9085	0.013	2	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]CO)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CC[6a]CO)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	108.8803	2.208	4	108.8803	4.877	4	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CHHP)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CC[6a]HN)(CHHP)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	112.5100	0.000	1	112.5100	0.000	1	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCHH)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CC[6a]HO)(CCHH)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	112.4010	0.000	1	112.4010	0.000	1	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CHI)(H)	C(CC[6a]HO)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CHI)(H)	110.2568	2.729	4	110.2568	7.448	4	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CHHS)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CC[6a]HO)(CHHS)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	113.3300	0.000	1	113.3300	0.000	1	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CN[5]HH)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CC[6a]HO)(CN[5]HH)(CH3)(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	113.4250	0.000	1	113.4250	0.000	1	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CBH)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CBH)(H)	109.7554	2.350	9	109.7554	5.521	9	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CBP)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CBP)(H)	109.9218	5.626	6	109.9218	31.656	6	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CBS)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CBS)(H)	109.9370	4.362	6	109.9370	19.026	6	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CCC)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CCC)(H)	110.3708	3.450	9	110.3708	11.903	9	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CCH)(H)	109.5740	2.569	3	109.5740	6.599	3	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CCN)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CCN)(H)	110.1757	3.681	3	110.1757	13.546	3	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CCO)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CCO)(H)	109.7333	2.453	3	109.7333	6.018	3	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CPP)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CC3)(CPP)(H)	109.8235	3.081	12	109.8235	9.494	12	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CPtHH)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	C(CPtHH)(CH3)2(CCH)	C(CC3)(H)3	C(CC3)(CHH)(H)	108.9265	2.813	6	108.9265	7.915	6	110.2084	7.202	153	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]CH)(CH3)2(CCO)	C(CC3)(H)3	C(CC3)(CCH)(O)	C(CC[6a]CH)(CH3)2(CCO)	C(CC3)(H)3	C(CC3)(CCH)(O)	107.8675	3.030	2	107.8675	9.181	2	109.2554	2.150	25	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(O)	109.3105	1.153	17	109.3105	1.329	17	109.2554	2.150	25	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCN)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCN)(O)	109.3880	2.120	3	109.3880	4.493	3	109.2554	2.150	25	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CNN)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CNN)(O)	109.7353	1.939	3	109.7353	3.761	3	109.2554	2.150	25	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)2(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	C(CCHH)(CH3)2(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	110.3754	3.499	18	110.3754	12.244	18	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)2(CH3)(CNO)	C(CC3)(H)3	C(CC3)(NCC)(O)	C(CCHH)2(CH3)(CNO)	C(CC3)(H)3	C(CC3)(NCC)(O)	106.9050	0.000	1	106.9050	0.000	1	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CCHN)(CH3)2(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	C(CCHN)(CH3)2(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	109.7158	4.075	6	109.7158	16.609	6	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CCHH)(CH3)(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	C(CC[6a]HN)(CCHH)(CH3)(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	114.4120	0.079	2	114.4120	0.006	2	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CH3)2(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	C(CC[6a]HN)(CH3)2(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	109.9600	3.684	6	109.9600	13.573	6	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CClHH)(CH3)2(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	C(CClHH)(CH3)2(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	110.7645	4.472	2	110.7645	20.003	2	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CF3)2(CH3)(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	C(CF3)2(CH3)(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	113.9680	0.000	1	113.9680	0.000	1	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NCC)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NCC)(O)	110.0067	2.994	6	110.0067	8.964	6	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NCH)(O)	109.2383	2.194	131	109.2383	4.813	131	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NCO)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NCO)(O)	109.7170	1.659	3	109.7170	2.752	3	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NHN)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NHN)(O)	109.3717	1.053	6	109.3717	1.110	6	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NHO)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NHO)(O)	109.6563	2.492	3	109.6563	6.208	3	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NHS)(O)	C(CH3)3(CNO)	C(CC3)(H)3	C(CC3)(NHS)(O)	109.1417	0.893	18	109.1417	0.798	18	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CHHO)(CH3)2(CNO)	C(CC3)(H)3	C(CC3)(NHO)(O)	C(CHHO)(CH3)2(CNO)	C(CC3)(H)3	C(CC3)(NHO)(O)	107.6310	1.213	2	107.6310	1.472	2	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(CN[5a]HH)(CH3)2(CNO)	C(CC3)(H)3	C(CC3)(NHH)(O)	C(CN[5a]HH)(CH3)2(CNO)	C(CC3)(H)3	C(CC3)(NHH)(O)	109.4730	6.105	2	109.4730	37.273	2	109.4657	6.013	207	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C-4:Si-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHN)(SiC3)(CH3)(CCH)	C(CSiCC)(H)3	C(CSiCC)(CHH)(H)	C(CCHN)(SiC3)(CH3)(CCH)	C(CSiCC)(H)3	C(CSiCC)(CHH)(H)	112.0170	0.129	2	112.0170	0.017	2	112.0170	0.017	2	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5,5]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C(CC[5,5]CC)(H)3	C(CC[5,5]CC)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C(CC[5,5]CC)(H)3	C(CC[5,5]CC)(CHH)(H)	109.3937	2.383	6	109.3937	5.678	6	109.3937	5.678	6	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5,6]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6a]C[6])(CH3)2(CCH)	C(CC[5,6]CC)(H)3	C(CC[5,6]CC)(CHH)(H)	C(C[5,6]C[5,5,6]C[5,6a]C[6])(CH3)2(CCH)	C(CC[5,6]CC)(H)3	C(CC[5,6]CC)(CHH)(H)	109.3210	2.283	2	109.3210	5.210	2	109.3210	5.210	2	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)2(CCH)	C(CC[5]CC)(H)3	C(CC[5]CC)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CH3)2(CCH)	C(CC[5]CC)(H)3	C(CC[5]CC)(CHH)(H)	109.3490	2.690	2	109.3490	7.235	2	109.7846	8.554	8	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[6a]C[5])(CH3)2(CCH)	C(CC[5]CC)(H)3	C(CC[5]CC)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CH3)2(CCH)	C(CC[5]CC)(H)3	C(CC[5]CC)(CHH)(H)	109.4100	3.675	4	109.4100	13.503	4	109.7846	8.554	8	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CH3)2(CCH)	C(CC[5]CC)(H)3	C(CC[5]CC)(CCH)(H)	C(C[5]C[5]O[5]H)(CH3)2(CCH)	C(CC[5]CC)(H)3	C(CC[5]CC)(CCH)(H)	110.9695	2.896	2	110.9695	8.385	2	109.7846	8.554	8	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:H-1:	C(NNiCH)(CH3)2(CCH)	C(CCCN)(H)3	C(CCCN)(CCN)(H)	C(NNiCH)(CH3)2(CCH)	C(CCCN)(H)3	C(CCCN)(CCN)(H)	110.1045	3.976	2	110.1045	15.809	2	110.1045	15.809	2	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:H-1:	C(NPdCC)(CH3)2(CHN)	C(CCCN)(H)3	C(CCCN)(NPdC)(H)	C(NPdCC)(CH3)2(CHN)	C(CCCN)(H)3	C(CCCN)(NPdC)(H)	107.5530	1.447	2	107.5530	2.093	2	107.6852	1.059	4	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:H-1:	C(NPtCC)(CH3)2(CHN)	C(CCCN)(H)3	C(CCCN)(NPtC)(H)	C(NPtCC)(CH3)2(CHN)	C(CCCN)(H)3	C(CCCN)(NPtC)(H)	107.8175	1.008	2	107.8175	1.015	2	107.6852	1.059	4	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	S-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:O-1:	C(SNOO)(CH3)2(CNO)	C(CCCS)(H)3	C(CCCS)(NCH)(O)	C(SNOO)(CH3)2(CNO)	C(CCCS)(H)3	C(CCCS)(NCH)(O)	112.4285	2.156	2	112.4285	4.648	2	112.4285	4.648	2	109.7394	6.432	417	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(CCH)(NSi)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(CCH)(NSi)	110.4437	2.182	3	110.4437	4.760	3	110.7592	8.252	6	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(CCH)(NV)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(CCH)(NV)	111.0747	3.946	3	111.0747	15.571	3	110.7592	8.252	6	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OAg)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OAg)	109.8701	2.713	12	109.8701	7.362	12	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OCo)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OCo)	109.5272	2.683	12	109.5272	7.196	12	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OCr)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OCr)	109.2974	2.892	17	109.2974	8.361	17	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OCu)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OCu)	109.7579	3.248	38	109.7579	10.548	38	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OFe)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OFe)	109.6339	3.024	56	109.6339	9.147	56	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OH)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OH)	109.4640	2.726	3	109.4640	7.430	3	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OIr)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OIr)	109.8807	3.383	9	109.8807	11.445	9	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OMg)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OMg)	109.7163	3.368	6	109.7163	11.346	6	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OMn)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OMn)	109.6372	2.513	6	109.6372	6.316	6	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(ONi)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(ONi)	109.8750	3.253	54	109.8750	10.582	54	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OPd)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OPd)	109.5084	2.752	12	109.5084	7.576	12	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OPt)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OPt)	110.1017	2.495	138	110.1017	6.227	138	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OSr)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OSr)	110.0068	3.685	6	110.0068	13.579	6	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OZn)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CCH)(OZn)	109.7743	2.817	33	109.7743	7.938	33	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CHH)(OB)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CHH)(OB)	110.1740	1.693	3	110.1740	2.865	3	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CHH)(OMo)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CHH)(OMo)	109.9200	1.057	3	109.9200	1.118	3	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CHN)(OCo)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CHN)(OCo)	109.4455	3.068	6	109.4455	9.416	6	109.8442	7.938	414	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:N-2:	C(CH3)3(CNN)	C(CC3)(H)3	C(CC3)(NCH)(NC)	C(CH3)3(CNN)	C(CC3)(H)3	C(CC3)(NCH)(NC)	109.9927	2.987	3	109.9927	8.922	3	109.8568	5.601	6	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:N-2:	C(CH3)3(CNN)	C(CC3)(H)3	C(CC3)(NHH)(NO)	C(CH3)3(CNN)	C(CC3)(H)3	C(CC3)(NHH)(NO)	109.7210	2.242	3	109.7210	5.025	3	109.8568	5.601	6	109.8573	7.888	426	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCC)(CCO)	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCC)(CCO)	111.1917	2.082	3	111.1917	4.337	3	110.5867	4.812	45	110.3795	4.737	66	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCH)(CCN)	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCH)(CCN)	110.6547	4.102	3	110.6547	16.826	3	110.5867	4.812	45	110.3795	4.737	66	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCH)(CCO)	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCH)(CCO)	110.4213	2.085	3	110.4213	4.349	3	110.5867	4.812	45	110.3795	4.737	66	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCH)(CHH)	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCH)(CHH)	111.0174	2.277	9	111.0174	5.186	9	110.5867	4.812	45	110.3795	4.737	66	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCH)(CHN)	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCH)(CHN)	110.6030	2.239	3	110.6030	5.011	3	110.5867	4.812	45	110.3795	4.737	66	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCH)(COO)	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCH)(COO)	110.2533	1.130	6	110.2533	1.277	6	110.5867	4.812	45	110.3795	4.737	66	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCH)2	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)(CCH)2	110.3951	2.409	18	110.3951	5.802	18	110.5867	4.812	45	110.3795	4.737	66	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:N-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(CCH)(NCC)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(CCH)(NCC)	110.0963	1.900	3	110.0963	3.611	3	110.0364	4.683	15	110.3795	4.737	66	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:N-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(CCH)(NHH)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(CCH)(NHH)	110.3303	2.066	3	110.3303	4.267	3	110.0364	4.683	15	110.3795	4.737	66	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:N-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(CHP)(NHN)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(CHP)(NHN)	110.2952	2.415	6	110.2952	5.834	6	110.0364	4.683	15	110.3795	4.737	66	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:N-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(COO)(NCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(COO)(NCH)	109.1650	2.974	3	109.1650	8.844	3	110.0364	4.683	15	110.3795	4.737	66	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:N-3:	C(CH3)3(CNN)	C(CC3)(H)3	C(CC3)(NCH)2	C(CH3)3(CNN)	C(CC3)(H)3	C(CC3)(NCH)2	109.8620	2.752	3	109.8620	7.576	3	109.6833	4.798	6	110.3795	4.737	66	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:N-3:	C(CH3)3(CNN)	C(CC3)(H)3	C(CC3)(NHH)(NHO)	C(CH3)3(CNN)	C(CC3)(H)3	C(CC3)(NHH)(NHO)	109.5047	2.080	3	109.5047	4.324	3	109.6833	4.798	6	110.3795	4.737	66	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(CCCO)(CH3)2(CCN)	C(CC3)(H)3	C(CCCH)(NAlC)(CC3)	C(CCCO)(CH3)2(CCN)	C(CC3)(H)3	C(CCCH)(NAlC)(CC3)	108.3835	2.967	4	108.3835	8.805	4	108.3835	8.805	4	110.0592	4.110	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-4:C-3:C-4:	C(CH3)3(CCN)	C(CC3)(H)3	C(NLi2Si)(CN[5]H)(CC3)	C(CH3)3(CCN)	C(CC3)(H)3	C(NLi2Si)(CN[5]H)(CC3)	111.0067	3.182	3	111.0067	10.127	3	111.0067	10.127	3	110.0592	4.110	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	P-4:C-3:C-4:	C(CH3)3(CCP)	C(CC3)(H)3	C(PC[6]HO)(CC[6a]H)(CC3)	C(CH3)3(CCP)	C(CC3)(H)3	C(PC[6]HO)(CC[6a]H)(CC3)	110.3927	1.415	3	110.3927	2.003	3	110.6848	1.694	12	110.0592	4.110	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:4:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	P-4:C-3:C-4:	C(CH3)3(CCP)	C(CC3)(H)3	C(PC[6]OP)(CC[6a]H)(CC3)	C(CH3)3(CCP)	C(CC3)(H)3	C(PC[6]OP)(CC[6a]H)(CC3)	110.7821	1.337	9	110.7821	1.786	9	110.6848	1.694	12	110.0592	4.110	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:4:	C[6]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-3:C-4:	C(C[6]C[6]2H)(CH3)2(CCC)	C(CC[6]CC)(H)3	C(CC[6]CC)(CC[6]H)(CH3)	C(C[6]C[6]2H)(CH3)2(CCC)	C(CC[6]CC)(H)3	C(CC[6]CC)(CC[6]H)(CH3)	110.1975	0.316	2	110.1975	0.100	2	110.1975	0.100	2	110.0592	4.110	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:4:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(NCoCH)(CH3)2(CCN)	C(CCCN)(H)3	C(CCCN)(NCoN)(CH3)	C(NCoCH)(CH3)2(CCN)	C(CCCN)(H)3	C(CCCN)(NCoN)(CH3)	109.7793	2.522	4	109.7793	6.361	4	109.7791	4.197	14	110.0592	4.110	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:4:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(NCuCH)(CH3)2(CCN)	C(CCCN)(H)3	C(CCCN)(NCuO)(CH3)	C(NCuCH)(CH3)2(CCN)	C(CCCN)(H)3	C(CCCN)(NCuO)(CH3)	109.6815	1.785	4	109.6815	3.187	4	109.7791	4.197	14	110.0592	4.110	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:4:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(NPtHO)(CH3)2(CCN)	C(CCCN)(H)3	C(CCCN)(NPtO)(CH3)	C(NPtHO)(CH3)2(CCN)	C(CCCN)(H)3	C(CCCN)(NPtO)(CH3)	110.6875	3.408	2	110.6875	11.611	2	109.7791	4.197	14	110.0592	4.110	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:3:4:	N-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:N-3:C-4:	C(NTcCH)(CH3)2(CCN)	C(CCCN)(H)3	C(CCCN)(NTcO)(CH3)	C(NTcCH)(CH3)2(CCN)	C(CCCN)(H)3	C(CCCN)(NTcO)(CH3)	109.4223	2.009	4	109.4223	4.036	4	109.7791	4.197	14	110.0592	4.110	35	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:H-1:	C(CH3)3(CCH)	C(CC3)(H)3	C(CCCN)(CC3)(H)	C(CH3)3(CCH)	C(CC3)(H)3	C(CCCN)(CC3)(H)	110.5070	3.365	6	110.5070	11.323	6	110.5070	11.323	6	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)2(CCO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	C(CCHH)(CH3)2(CCO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	107.9260	2.188	2	107.9260	4.786	2	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)2(CCO)	C(CC3)(H)3	C(CCHO)(CC3)(O)	C(CCHH)(CH3)2(CCO)	C(CC3)(H)3	C(CCHO)(CC3)(O)	110.9705	3.017	2	110.9705	9.104	2	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)2(CH3)(CCO)	C(CC3)(H)3	C(CC3)(CH3)(O)	C(CCHH)2(CH3)(CCO)	C(CC3)(H)3	C(CC3)(CH3)(O)	110.9920	0.000	1	110.9920	0.000	1	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)2(CH3)(CCO)	C(CC3)(H)3	C(CC[3]CH)(CC3)(O)	C(CCHH)2(CH3)(CCO)	C(CC3)(H)3	C(CC[3]CH)(CC3)(O)	108.5733	0.328	4	108.5733	0.108	4	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)2(CCO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	C(CCHO)(CH3)2(CCO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	108.8530	2.792	18	108.8530	7.794	18	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)2(CCO)	C(CC3)(H)3	C(CCHH)(CC3)(O)	C(CCHO)(CH3)2(CCO)	C(CC3)(H)3	C(CCHH)(CC3)(O)	108.1375	0.714	4	108.1375	0.510	4	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CCHW)(CH3)2(CCO)	C(CC3)(H)3	C(CC3)(CH3)(O)	C(CCHW)(CH3)2(CCO)	C(CC3)(H)3	C(CC3)(CH3)(O)	109.1180	0.110	2	109.1180	0.012	2	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	105.8665	0.752	2	105.8665	0.565	2	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CC3)(H)3	C(CCHH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CC3)(H)3	C(CCHH)(CC3)(O)	111.1050	0.000	1	111.1050	0.000	1	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CH3)2(CCO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	C(CC[6a]HH)(CH3)2(CCO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	108.5640	0.372	2	108.5640	0.138	2	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CC[6a]HO)(CH3)2(CCO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CH3)2(CCO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	108.5425	3.577	2	108.5425	12.797	2	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CBrCH)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CBrCH)(CC3)(O)	109.2040	1.432	3	109.2040	2.051	3	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CH3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC3)(CH3)(O)	110.3480	0.831	3	110.3480	0.690	3	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CCCH)(CC3)(O)	109.4584	1.929	24	109.4584	3.721	24	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CCFF)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CCFF)(CC3)(O)	109.0110	0.670	3	109.0110	0.449	3	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CCFH)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CCFH)(CC3)(O)	109.2294	1.479	9	109.2294	2.186	9	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CCHH)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CCHH)(CC3)(O)	109.4448	0.932	12	109.4448	0.869	12	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CCHS)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CCHS)(CC3)(O)	108.7737	2.510	3	108.7737	6.299	3	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[5]HH)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[5]HH)(CC3)(O)	109.4700	1.036	3	109.4700	1.073	3	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]HH)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6]HH)(CC3)(O)	109.0988	2.004	12	109.0988	4.015	12	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6a]3)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6a]3)(CC3)(O)	110.3857	6.663	3	110.3857	44.391	3	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6a]CH)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CC[6a]CH)(CC3)(O)	108.7857	1.801	3	108.7857	3.242	3	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CHHN)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CHHN)(CC3)(O)	108.9780	2.877	6	108.9780	8.279	6	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CHHO)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CHHO)(CC3)(O)	109.1754	2.270	12	109.1754	5.153	12	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CHHP)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CHHP)(CC3)(O)	109.0330	1.497	3	109.0330	2.240	3	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CHHS)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CHHS)(CC3)(O)	109.6123	2.008	3	109.6123	4.032	3	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CN[5]HH)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CN[5]HH)(CC3)(O)	108.9530	2.676	3	108.9530	7.161	3	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CN[5a]CH)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CN[5a]CH)(CC3)(O)	109.3276	3.725	9	109.3276	13.877	9	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CH3)3(CCO)	C(CC3)(H)3	C(CPdCH)(CC3)(O)	C(CH3)3(CCO)	C(CC3)(H)3	C(CPdCH)(CC3)(O)	109.1203	2.574	3	109.1203	6.625	3	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(CHHO)(CC3)(CH3)(CCO)	C(CC3)(H)3	C(CCHH)(CC3)(O)	C(CHHO)(CC3)(CH3)(CCO)	C(CC3)(H)3	C(CCHH)(CC3)(O)	110.2985	2.724	2	110.2985	7.423	2	109.1790	4.783	159	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	P-4:C-4:H-1:	C(CHHP)2(CH3)(CHP)	C(CC3)(H)3	C(PC[6a]2Ru)(CC3)(H)	C(CHHP)2(CH3)(CHP)	C(CC3)(H)3	C(PC[6a]2Ru)(CC3)(H)	107.7310	0.000	1	107.7310	0.000	1	107.7310	0.000	1	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C[5]-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:O-1:	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	C(CC[5]CC)(H)3	C(CC[5]CC)(CH3)(O)	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	C(CC[5]CC)(H)3	C(CC[5]CC)(CH3)(O)	108.4010	5.554	2	108.4010	30.843	2	108.4010	30.843	2	109.2086	5.131	168	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:C-2:	C(CCHH)(CH3)2(CCC)	C(CC3)(H)3	C(CC3)2(CC)	C(CCHH)(CH3)2(CCC)	C(CC3)(H)3	C(CC3)2(CC)	110.5618	1.864	12	110.5618	3.475	12	111.0679	3.818	39	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:C-2:	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)2(CC)	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)2(CC)	111.2888	1.996	24	111.2888	3.985	24	111.0679	3.818	39	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:C-2:	C(CH3)3(CCC)	C(CC3)(H)3	C(CCCO)(CC3)(CW)	C(CH3)3(CCC)	C(CC3)(H)3	C(CCCO)(CC3)(CW)	111.3257	2.319	3	111.3257	5.377	3	111.0679	3.818	39	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CCCO)(CH3)2(CCN)	C(CC3)(H)3	C(CCCH)(CC3)(NC)	C(CCCO)(CH3)2(CCN)	C(CC3)(H)3	C(CCCH)(CC3)(NC)	107.3370	4.873	2	107.3370	23.750	2	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CC[5]CC)(CH3)2(CCN)	C(CC3)(H)3	C(CC3)2(NH)	C(CC[5]CC)(CH3)2(CCN)	C(CC3)(H)3	C(CC3)2(NH)	109.6980	3.803	2	109.6980	14.461	2	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CC[5]CC)(CH3)2(CCN)	C(CC3)(H)3	C(CC3)2(NTi)	C(CC[5]CC)(CH3)2(CCN)	C(CC3)(H)3	C(CC3)2(NTi)	111.4960	6.313	2	111.4960	39.855	2	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(CH3)(NN)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)(CH3)(NN)	109.8912	1.235	6	109.8912	1.524	6	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NC)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NC)	111.0835	3.362	6	111.0835	11.303	6	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NCo)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NCo)	110.8398	2.864	47	110.8398	8.201	47	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NFe)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NFe)	110.6281	2.889	12	110.6281	8.349	12	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NH)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NH)	111.2020	6.363	3	111.2020	40.490	3	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NMn)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NMn)	111.1857	4.558	6	111.1857	20.772	6	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NN)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NN)	111.4845	2.872	18	111.4845	8.247	18	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NNb)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NNb)	110.7205	3.234	30	110.7205	10.457	30	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NTa)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NTa)	110.9777	3.451	11	110.9777	11.911	11	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NTi)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NTi)	110.6080	2.488	3	110.6080	6.192	3	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NV)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NV)	110.6314	3.505	60	110.6314	12.286	60	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC[6]HP)(CC3)(NRe)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC[6]HP)(CC3)(NRe)	110.4103	3.670	3	110.4103	13.472	3	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC[6a]CC)(CC3)(NO)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC[6a]CC)(CC3)(NO)	111.1032	3.314	6	111.1032	10.981	6	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-2:	C(CH3)3(CCN)	C(CC3)(H)3	C(CN[5]HH)(CC3)(NC)	C(CH3)3(CCN)	C(CC3)(H)3	C(CN[5]HH)(CC3)(NC)	109.7640	1.429	3	109.7640	2.042	3	110.7572	10.188	220	110.8040	9.223	259	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C(CC3)(H)3	C(CC3)(CH3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C(CC3)(H)3	C(CC3)(CH3)(CHH)	112.2770	0.000	1	112.2770	0.000	1	111.6659	4.770	25	111.1480	8.843	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CBrHH)(CC3)(CCC)	C(CH3)3(CCC)	C(CC3)(H)3	C(CBrHH)(CC3)(CCC)	111.7077	1.671	3	111.7077	2.792	3	111.6659	4.770	25	111.1480	8.843	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)2(CCH)	C(CH3)3(CCC)	C(CC3)(H)3	C(CC3)2(CCH)	111.9215	3.238	6	111.9215	10.483	6	111.6659	4.770	25	111.1480	8.843	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CCCH)(CC3)(CCC)	C(CH3)3(CCC)	C(CC3)(H)3	C(CCCH)(CC3)(CCC)	112.4192	0.961	6	112.4192	0.923	6	111.6659	4.770	25	111.1480	8.843	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CCHH)(CC3)(CCH)	C(CH3)3(CCC)	C(CC3)(H)3	C(CCHH)(CC3)(CCH)	111.2130	2.118	3	111.2130	4.487	3	111.6659	4.770	25	111.1480	8.843	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)3(CCC)	C(CC3)(H)3	C(CMnHH)(CC3)(CCH)	C(CH3)3(CCC)	C(CC3)(H)3	C(CMnHH)(CC3)(CCH)	110.7607	2.576	6	110.7607	6.637	6	111.6659	4.770	25	111.1480	8.843	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-3:	C(CC[5]CC)(CH3)2(CCN)	C(CC3)(H)3	C(CC3)2(NHH)	C(CC[5]CC)(CH3)2(CCN)	C(CC3)(H)3	C(CC3)2(NHH)	110.5270	3.697	2	110.5270	13.666	2	110.4225	20.102	10	111.1480	8.843	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-3:	C(CC[6a]HP)(CH3)2(CCN)	C(CC3)(H)3	C(CC[6a]PdH)(CC3)(NCH)	C(CC[6a]HP)(CH3)2(CCN)	C(CC3)(H)3	C(CC[6a]PdH)(CC3)(NCH)	110.0225	2.804	2	110.0225	7.861	2	110.4225	20.102	10	111.1480	8.843	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(CBHH)(CC3)(NCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(CBHH)(CC3)(NCH)	109.9127	4.673	3	109.9127	21.833	3	110.4225	20.102	10	111.1480	8.843	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C-4:C-4:N-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NHH)	C(CH3)3(CCN)	C(CC3)(H)3	C(CC3)2(NHH)	111.1293	7.520	3	111.1293	56.552	3	110.4225	20.102	10	111.1480	8.843	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N-4:C-4:C-3:	C(CH3)3(CCN)	C(CC3)(H)3	C(NLi2H)(CC3)(CCH)	C(CH3)3(CCN)	C(CC3)(H)3	C(NLi2H)(CC3)(CCH)	110.9260	1.856	3	110.9260	3.443	3	110.9260	3.443	3	111.1480	8.843	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	P-4:C-4:C-3:	C(CH3)3(CCP)	C(CC3)(H)3	C(PC[6a]2Cr)(CC3)(CHP)	C(CH3)3(CCP)	C(CC3)(H)3	C(PC[6a]2Cr)(CC3)(CHP)	110.7367	3.265	6	110.7367	10.662	6	110.5893	11.198	9	111.1480	8.843	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	P-4:C-4:C-3:	C(CH3)3(CCP)	C(CC3)(H)3	C(PC[6a]2Ni)(CC3)(CHP)	C(CH3)3(CCP)	C(CC3)(H)3	C(PC[6a]2Ni)(CC3)(CHP)	110.2947	4.236	3	110.2947	17.942	3	110.5893	11.198	9	111.1480	8.843	47	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:1:1:1:	6:4:3:	C-4:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	P-6:C-4:N-3:	C(CH3)3(CNP)	C(CC3)(H)3	C(PF5)(CC3)(NCC)	C(CH3)3(CNP)	C(CC3)(H)3	C(PF5)(CC3)(NCC)	113.0435	6.027	2	113.0435	36.321	2	113.0435	36.321	2	113.0435	36.321	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:2:1:1:	2:4:1:	C-4:C-4:C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:C-4:O-1:	C(CHHO)(CH3)2(CNO)	C(CC3)(ON)(H)2	C(NC[6])(CC3)(O)	C(CHHO)(CH3)2(CNO)	C(CC3)(ON)(H)2	C(NC[6])(CC3)(O)	113.9940	0.000	1	113.9940	0.000	1	113.9940	0.000	1	113.9940	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:2:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:C-4:O-1:	C(CC[6a]HH)(CHHS)(CH3)(CNO)	C(CC3)(SC)(H)2	C(NC[6a]H)(CC3)(O)	C(CC[6a]HH)(CHHS)(CH3)(CNO)	C(CC3)(SC)(H)2	C(NC[6a]H)(CC3)(O)	106.6810	0.000	1	106.6810	0.000	1	107.3840	0.988	2	107.3840	0.988	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:2:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:C-4:O-1:	C(CHHS)(CH3)2(CNO)	C(CC3)(SC)(H)2	C(NC[6a]H)(CC3)(O)	C(CHHS)(CH3)2(CNO)	C(CC3)(SC)(H)2	C(NC[6a]H)(CC3)(O)	108.0870	0.000	1	108.0870	0.000	1	107.3840	0.988	2	107.3840	0.988	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:2:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(CHHO)(CH3)2(COO)	C(CC3)(OC)(H)2	C(CC3)(OH)(O)	C(CHHO)(CH3)2(COO)	C(CC3)(OC)(H)2	C(CC3)(OH)(O)	108.3457	0.320	4	108.3457	0.102	4	108.3457	0.102	4	107.9146	1.006	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[4,6]-4:C-4:C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	C(C[4,6]C[4,6,6]2H)(CCHH)(CHHO)(COO)	C(CC[4,6]CC)(OC)(H)2	C(CC[4,6]CC)(OC)(O)	C(C[4,6]C[4,6,6]2H)(CCHH)(CHHO)(COO)	C(CC[4,6]CC)(OC)(H)2	C(CC[4,6]CC)(OC)(O)	106.1900	0.000	1	106.1900	0.000	1	106.1900	0.000	1	107.9146	1.006	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:2:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-2:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)2(CNO)	C(CC3)(CC)(H)2	C(CC3)(NCH)(O)	C(CCHH)(CH3)2(CNO)	C(CC3)(CC)(H)2	C(CC3)(NCH)(O)	106.9270	1.402	6	106.9270	1.966	6	106.9270	1.966	6	106.8124	9.313	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:2:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CHHO)(CH3)(CCH)	C(CC3)(OH)(H)2	C(CC3)(CCH)(H)	C(CCHH)(CHHO)(CH3)(CCH)	C(CC3)(OH)(H)2	C(CC3)(CCH)(H)	103.7065	0.218	2	103.7065	0.048	2	104.1847	0.710	3	106.8124	9.313	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:2:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]2H)(CHHO)(CH3)(CCH)	C(CC3)(OC)(H)2	C(CC3)(CCH)(H)	C(CC[6a]2H)(CHHO)(CH3)(CCH)	C(CC3)(OC)(H)2	C(CC3)(CCH)(H)	105.1410	0.000	1	105.1410	0.000	1	104.1847	0.710	3	106.8124	9.313	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:2:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:N-3:O-1:	C(CHHO)(CH3)2(CNO)	C(CC3)(ON)(H)2	C(CC3)(NHO)(O)	C(CHHO)(CH3)2(CNO)	C(CC3)(ON)(H)2	C(CC3)(NHO)(O)	114.0080	0.000	1	114.0080	0.000	1	114.0080	0.000	1	106.8124	9.313	10	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:2:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-4:O-1:	C(CHHO)(CC3)(CH3)(CCO)	C(CC3)(OC)(H)2	C(CCHH)(CC3)(O)	C(CHHO)(CC3)(CH3)(CCO)	C(CC3)(OC)(H)2	C(CCHH)(CC3)(O)	104.7070	1.881	2	104.7070	3.538	2	104.7070	3.538	2	104.7070	3.538	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:2:2:1:	4:2:1:	N-4:C-4:C-4:C-3:	C-4:O-2:O-2:H-1:	C-4:O-2:O-1:	C(NCoHH)(CHOO)(CH3)(COO)	C(CCCN)(OH)2(H)	C(CCCN)(OCo)(O)	C(NCoHH)(CHOO)(CH3)(COO)	C(CCCN)(OH)2(H)	C(CCCN)(OCo)(O)	105.4985	0.404	2	105.4985	0.163	2	105.4985	0.163	2	105.4985	0.163	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:2:2:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-2:C-2:H-1:	C-4:C-3:H-1:	C(CCCH)(CH3)2(CCH)	C(CC3)(CN)2(H)	C(CC3)(CCH)(H)	C(CCCH)(CH3)2(CCH)	C(CC3)(CN)2(H)	C(CC3)(CCH)(H)	107.7765	1.213	2	107.7765	1.471	2	107.7765	1.471	2	107.7765	1.471	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C(CCHH)(CH3)2(CCH)	C(CC3)(CCH)(H)2	C(CC[5]H)(CC3)(H)	C(CCHH)(CH3)2(CCH)	C(CC3)(CCH)(H)2	C(CC[5]H)(CC3)(H)	113.6230	0.000	1	113.6230	0.000	1	113.6230	0.000	1	110.2150	23.229	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:C-4:O-1:	C(CHHN)(CH3)2(CNO)	C(CC3)(NHS)(H)2	C(NC[6a]H)(CC3)(O)	C(CHHN)(CH3)2(CNO)	C(CC3)(NHS)(H)2	C(NC[6a]H)(CC3)(O)	106.8070	0.000	1	106.8070	0.000	1	106.8070	0.000	1	110.2150	23.229	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	S-3:C-4:C-3:	C(CC[6]HO)(CCHH)2(CCS)	C(CC3)(CHH)(H)2	C(SC[6a]O)(CC3)(CHH)	C(CC[6]HO)(CCHH)2(CCS)	C(CC3)(CHH)(H)2	C(SC[6a]O)(CC3)(CHH)	108.8770	0.000	2	108.8770	0.000	2	108.8770	0.000	2	108.8770	0.000	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:1:1:	C-4:C-4:N-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(CH3)(NH3)(COO)	C(CCCN)(CCH)(H)2	C(CCCN)(O)2	C(CCHH)(CH3)(NH3)(COO)	C(CCCN)(CCH)(H)2	C(CCCN)(O)2	110.8700	1.291	2	110.8700	1.667	2	110.7848	3.507	4	110.7848	3.507	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:1:1:	C-4:C-4:N-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(CH3)(NH3)(COO)	C(CCCN)(COO)(H)2	C(CCCN)(O)2	C(CCHH)(CH3)(NH3)(COO)	C(CCCN)(COO)(H)2	C(CCCN)(O)2	110.6995	2.971	2	110.6995	8.824	2	110.7848	3.507	4	110.7848	3.507	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CCHO)(CH3)(COO)	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	C(CCHH)(CCHO)(CH3)(COO)	C(CC3)(CCH)(H)2	C(CC3)(OC)(O)	104.8960	0.000	1	104.8960	0.000	1	107.7515	16.308	2	107.6153	6.222	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)2(COO)	C(CC3)(COO)(H)2	C(CC3)(OH)(O)	C(CCHH)(CH3)2(COO)	C(CC3)(COO)(H)2	C(CC3)(OH)(O)	110.6070	0.000	1	110.6070	0.000	1	107.7515	16.308	2	107.6153	6.222	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-2:H-1:	C(CHHN)(CH3)2(CHN)	C(CC3)(NCH)(H)2	C(CC3)(NO)(H)	C(CHHN)(CH3)2(CHN)	C(CC3)(NCH)(H)2	C(CC3)(NO)(H)	107.6720	0.356	2	107.6720	0.127	2	107.6720	0.127	2	107.6153	6.222	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C-4:C-4:O-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(OCo3)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OCo)(O)	C(CCHH)2(OCo3)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OCo)(O)	107.6135	2.666	2	107.6135	7.110	2	107.5831	6.986	12	107.6153	6.222	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C-4:C-4:O-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(OFe3)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OFe)(O)	C(CCHH)2(OFe3)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OFe)(O)	107.1985	4.861	2	107.1985	23.633	2	107.5831	6.986	12	107.6153	6.222	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C-4:C-4:O-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(OMg3)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OMg)(O)	C(CCHH)2(OMg3)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OMg)(O)	107.5710	2.554	2	107.5710	6.523	2	107.5831	6.986	12	107.6153	6.222	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C-4:C-4:O-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(OMn3)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OMn)(O)	C(CCHH)2(OMn3)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OMn)(O)	107.0360	5.551	2	107.0360	30.811	2	107.5831	6.986	12	107.6153	6.222	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C-4:C-4:O-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(ONi3)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(ONi)(O)	C(CCHH)2(ONi3)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(ONi)(O)	108.4490	0.608	2	108.4490	0.370	2	107.5831	6.986	12	107.6153	6.222	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C-4:C-4:O-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)2(OZn3)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OZn)(O)	C(CCHH)2(OZn3)(COO)	C(CCCO)(COO)(H)2	C(CCCO)(OZn)(O)	107.6305	2.449	2	107.6305	5.996	2	107.5831	6.986	12	107.6153	6.222	16	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(CH3)2(COO)	C(CC3)(CCC)(H)2	C(CC3)(OC)2	C(CCHH)(CH3)2(COO)	C(CC3)(CCC)(H)2	C(CC3)(OC)2	109.9380	0.000	1	109.9380	0.000	1	110.6195	0.929	2	110.6195	0.929	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:2:2:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:O-2:O-2:	C(CCHH)(CH3)2(COO)	C(CC3)(CCC)(H)2	C(CC3)(OZr)(OC)	C(CCHH)(CH3)2(COO)	C(CC3)(CCC)(H)2	C(CC3)(OZr)(OC)	111.3010	0.000	1	111.3010	0.000	1	110.6195	0.929	2	110.6195	0.929	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)2(CCH)	C(CC3)(CCH)(H)2	C(CC3)(CCH)(H)	C(CCHH)(CH3)2(CCH)	C(CC3)(CCH)(H)2	C(CC3)(CCH)(H)	106.4691	0.845	12	106.4691	0.715	12	106.4691	0.715	12	106.7964	2.048	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)2(CH3)(CNO)	C(CC3)(CCH)(H)2	C(CC3)(NCC)(O)	C(CCHH)2(CH3)(CNO)	C(CC3)(CCH)(H)2	C(CC3)(NCC)(O)	110.7240	0.000	1	110.7240	0.000	1	110.7240	0.000	1	106.7964	2.048	13	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)2(CCO)	C(CC3)(CCH)(H)2	C(CCHO)(CC3)(O)	C(CCHH)(CH3)2(CCO)	C(CC3)(CCH)(H)2	C(CCHO)(CC3)(O)	107.2430	0.000	1	107.2430	0.000	1	109.9260	14.397	2	109.9260	14.397	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)(CH3)2(CCO)	C(CC3)(CCO)(H)2	C(CCCH)(CC3)(O)	C(CCHH)(CH3)2(CCO)	C(CC3)(CCO)(H)2	C(CCCH)(CC3)(O)	112.6090	0.000	1	112.6090	0.000	1	109.9260	14.397	2	109.9260	14.397	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHH)(CCHN)(CH3)(CCH)	C(CC3)(COO)(NCN)(H)	C(CC3)(CHH)(H)	C(CCHH)(CCHN)(CH3)(CCH)	C(CC3)(COO)(NCN)(H)	C(CC3)(CHH)(H)	104.9880	0.089	2	104.9880	0.008	2	105.5733	1.032	3	105.5733	1.032	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CH3)2(CCH)	C(CC3)(CCH)(NHS)(H)	C(CC3)(CHH)(H)	C(CCHN)(CH3)2(CCH)	C(CC3)(CCH)(NHS)(H)	C(CC3)(CHH)(H)	106.7440	0.000	1	106.7440	0.000	1	105.5733	1.032	3	105.5733	1.032	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	2:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	O-2:C-4:O-1:	C(CCHH)(CH3)2(COO)	C(CC3)(CH3)(H)2	C(OC[6])(CC3)(O)	C(CCHH)(CH3)2(COO)	C(CC3)(CH3)(H)2	C(OC[6])(CC3)(O)	109.9200	3.264	5	109.9200	10.651	5	109.9200	10.651	5	109.9200	10.651	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CCHH)2(CHHS)(CNO)	C(CCHH)(CC3)(H)2	C(NC[6a]H)(CC3)(O)	C(CCHH)2(CHHS)(CNO)	C(CCHH)(CC3)(H)2	C(NC[6a]H)(CC3)(O)	108.7300	1.697	2	108.7300	2.880	2	108.0880	2.155	4	108.7192	3.608	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	N-3:C-4:O-1:	C(CPdHH)(CCHH)2(CNO)	C(CC3)(CH3)(H)2	C(NC[6a]Pd)(CC3)(O)	C(CPdHH)(CCHH)2(CNO)	C(CC3)(CH3)(H)2	C(NC[6a]Pd)(CC3)(O)	107.4460	1.392	2	107.4460	1.937	2	108.0880	2.155	4	108.7192	3.608	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	3:4:1:	C-4:C-4:C-4:C-3:	N-4:C-4:H-1:H-1:	N-3:C-4:H-1:	C(CHHN)(CHHS)(CH3)(CHN)	C(NCoHH)(CC3)(H)2	C(NCoC)(CC3)(H)	C(CHHN)(CHHS)(CH3)(CHN)	C(NCoHH)(CC3)(H)2	C(NCoC)(CC3)(H)	111.2440	0.000	1	111.2440	0.000	1	111.2440	0.000	1	108.7192	3.608	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	S-3:C-4:C-3:	C(CC[6]HO)(CCHH)2(CCS)	C(CCHH)(CC3)(H)2	C(SC[6a]O)(CC3)(CHH)	C(CC[6]HO)(CCHH)2(CCS)	C(CCHH)(CC3)(H)2	C(SC[6a]O)(CC3)(CHH)	109.2990	0.000	2	109.2990	0.000	2	110.6110	2.295	4	110.6110	2.295	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	3:4:3:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	S-3:C-4:C-3:	C(CC[6a]HO)(CCHH)(CH3)(CCS)	C(CCHH)(CC3)(H)2	C(SC[6a]O)(CC3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCS)	C(CCHH)(CC3)(H)2	C(SC[6a]O)(CC3)(CHH)	111.9230	0.000	2	111.9230	0.000	2	110.6110	2.295	4	110.6110	2.295	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	3:4:4:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-3:C-4:C-4:	C(CCHH)(CH3)2(CCC)	C(CCHH)(CC3)(H)2	C(CZrC)(CC3)2	C(CCHH)(CH3)2(CCC)	C(CCHH)(CC3)(H)2	C(CZrC)(CC3)2	115.5305	3.108	4	115.5305	9.659	4	115.5305	9.659	4	115.5305	9.659	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:1:1:	C-4:C-4:C-4:C-3:	N-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CHHN)2(CH3)(COO)	C(NCuCH)(CC3)(H)2	C(CC3)(O)2	C(CHHN)2(CH3)(COO)	C(NCuCH)(CC3)(H)2	C(CC3)(O)2	112.5255	0.595	2	112.5255	0.354	2	112.5255	0.354	2	110.8970	2.788	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:1:1:	C-4:C-4:N-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-1:O-1:	C(CCHH)(CH3)(NH3)(COO)	C(CCCN)(CH3)(H)2	C(CCCN)(O)2	C(CCHH)(CH3)(NH3)(COO)	C(CCCN)(CH3)(H)2	C(CCCN)(O)2	108.8920	0.000	1	108.8920	0.000	1	108.8920	0.000	1	110.8970	2.788	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:1:1:	C-4:C-4:N-4:C-3:	C-4:Si-4:H-1:H-1:	C-4:O-1:O-1:	C(CSiHH)(CH3)(NH3)(COO)	C(CCCN)(SiC3)(H)2	C(CCCN)(O)2	C(CSiHH)(CH3)(NH3)(COO)	C(CCCN)(SiC3)(H)2	C(CCCN)(O)2	109.6840	0.000	1	109.6840	0.000	1	109.6840	0.000	1	110.8970	2.788	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:1:1:	N-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:H-1:H-1:	C(NCuCH)(CCHH)(CH3)(CHH)	C(CCCN)(CCHN)(H)2	C(CCCN)(H)2	C(NCuCH)(CCHH)(CH3)(CHH)	C(CCCN)(CCHN)(H)2	C(CCCN)(H)2	110.8580	0.000	1	110.8580	0.000	1	110.8580	0.000	1	110.8970	2.788	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:N-2:H-1:	C(CCHH)2(CHHN)(CHN)	C(CC3)(CH3)(H)2	C(CC3)(NO)(H)	C(CCHH)2(CHHN)(CHN)	C(CC3)(CH3)(H)2	C(CC3)(NO)(H)	109.1160	0.598	2	109.1160	0.358	2	109.1160	0.358	2	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CCHH)(CH3)2(COO)	C(CC[6a]CH)(CC3)(H)2	C(CC3)(OC)(O)	C(CCHH)(CH3)2(COO)	C(CC[6a]CH)(CC3)(H)2	C(CC3)(OC)(O)	111.5080	0.000	1	111.5080	0.000	1	109.7027	2.568	3	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(CCHH)2(COO)	C(CC3)(CH3)(H)2	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)2(COO)	C(CC3)(CH3)(H)2	C(CC3)(OC)(O)	108.4480	0.000	1	108.4480	0.000	1	109.7027	2.568	3	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(CCHH)2(COO)	C(CCHH)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)2(COO)	C(CCHH)(CC3)(H)2	C(CC3)(OC)(O)	109.1520	0.000	1	109.1520	0.000	1	109.7027	2.568	3	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[5]HH)(CH3)2(COO)	C(C[5]C[5]2Fe)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[5]HH)(CH3)2(COO)	C(C[5]C[5]2Fe)(CC3)(H)2	C(CC3)(OC)(O)	108.5450	0.000	1	108.5450	0.000	1	108.5450	0.000	1	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	C[6]-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(CCHH)2(COO)	C(C[6]C[5a,6]N[6]H)(CC3)(H)2	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)2(COO)	C(C[6]C[5a,6]N[6]H)(CC3)(H)2	C(CC3)(OC)(O)	108.1320	0.000	1	108.1320	0.000	1	108.1320	0.000	1	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	N-4:C-4:H-1:H-1:	C-4:N-2:H-1:	C(CCHH)2(CHHN)(CHN)	C(NCHH)(CC3)(H)2	C(CC3)(NO)(H)	C(CCHH)2(CHHN)(CHN)	C(NCHH)(CC3)(H)2	C(CC3)(NO)(H)	112.1130	0.000	1	112.1130	0.000	1	112.0885	0.001	2	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	N-4:C-4:H-1:H-1:	C-4:N-2:H-1:	C(CHHN)(CH3)2(CHN)	C(NCHH)(CC3)(H)2	C(CC3)(NO)(H)	C(CHHN)(CH3)2(CHN)	C(NCHH)(CC3)(H)2	C(CC3)(NO)(H)	112.0640	0.000	1	112.0640	0.000	1	112.0885	0.001	2	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	N-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)2(CH3)(COO)	C(NCoCH)(CC3)(H)2	C(CC3)(OCo)(O)	C(CHHN)2(CH3)(COO)	C(NCoCH)(CC3)(H)2	C(CC3)(OCo)(O)	109.2270	2.717	2	109.2270	7.380	2	110.1760	4.704	4	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C-4:C-4:C-4:C-3:	N-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(CHHN)2(CH3)(COO)	C(NCoCH)(CC3)(H)2	C(CC3)(OH)(O)	C(CHHN)2(CH3)(COO)	C(NCoCH)(CC3)(H)2	C(CC3)(OH)(O)	111.1250	1.769	2	111.1250	3.130	2	110.1760	4.704	4	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C-4:C-4:N-4:C-3:	C-4:Si-4:H-1:H-1:	C-4:O-2:O-1:	C(CSiHH)(CH3)(NH3)(COO)	C(CCCN)(SiC3)(H)2	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(NH3)(COO)	C(CCCN)(SiC3)(H)2	C(CCCN)(OC)(O)	110.4240	1.632	2	110.4240	2.663	2	110.4240	2.663	2	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C-4:N-4:C-4:C-3:	C-4:Si-4:H-1:H-1:	C-4:O-2:O-1:	C(CSiHH)(NRhHH)(CH3)(COO)	C(CCCN)(SiC3)(H)2	C(CCCN)(ORh)(O)	C(CSiHH)(NRhHH)(CH3)(COO)	C(CCCN)(SiC3)(H)2	C(CCCN)(ORh)(O)	107.9230	0.000	1	107.9230	0.000	1	107.9230	0.000	1	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3,5]-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	C(CC[3,5]CC)(CF3)(H)2	C(CC[3,5]CC)(OC)(O)	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	C(CC[3,5]CC)(CF3)(H)2	C(CC[3,5]CC)(OC)(O)	108.8100	0.000	1	108.8100	0.000	1	108.8100	0.000	1	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[4,6]-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:O-2:O-1:	C(C[4,6]C[4,6,6]2H)(CCHH)(CHHO)(COO)	C(CC[4,6]CC)(CCHH)(H)2	C(CC[4,6]CC)(OC)(O)	C(C[4,6]C[4,6,6]2H)(CCHH)(CHHO)(COO)	C(CC[4,6]CC)(CCHH)(H)2	C(CC[4,6]CC)(OC)(O)	109.5810	0.000	1	109.5810	0.000	1	109.5810	0.000	1	109.7811	2.586	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CC3)(CH3)(CCH)	C(CHHO)(CC3)(H)2	C(CC3)(CHH)(H)	C(CCHH)(CC3)(CH3)(CCH)	C(CHHO)(CC3)(H)2	C(CC3)(CHH)(H)	106.0110	0.000	1	106.0110	0.000	1	110.4200	10.571	18	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCHN)(CH3)(CCH)	C(CCHH)(CC3)(H)2	C(CC3)(CHH)(H)	C(CCHH)(CCHN)(CH3)(CCH)	C(CCHH)(CC3)(H)2	C(CC3)(CHH)(H)	108.4380	0.315	2	108.4380	0.099	2	110.4200	10.571	18	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCHO)(CH3)(CCH)	C(CC[6]HO)(CC3)(H)2	C(CC3)(CHH)(H)	C(CCHH)(CCHO)(CH3)(CCH)	C(CC[6]HO)(CC3)(H)2	C(CC3)(CHH)(H)	111.8506	1.729	8	111.8506	2.988	8	110.4200	10.571	18	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CHHO)(CH3)(CCH)	C(CCHH)(CC3)(H)2	C(CC3)(CCH)(H)	C(CCHH)(CHHO)(CH3)(CCH)	C(CCHH)(CC3)(H)2	C(CC3)(CCH)(H)	116.0795	0.465	2	116.0795	0.216	2	110.4200	10.571	18	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]CO)(CCHH)(CH3)(CCH)	C(CCHH)(CC3)(H)2	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)(CH3)(CCH)	C(CCHH)(CC3)(H)2	C(CC3)(CHH)(H)	106.6715	0.163	2	106.6715	0.027	2	110.4200	10.571	18	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]CO)(CCHH)2(CCH)	C(CC3)(CH3)(H)2	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)2(CCH)	C(CC3)(CH3)(H)2	C(CC3)(CHH)(H)	106.2990	0.000	1	106.2990	0.000	1	110.4200	10.571	18	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]CO)(CCHH)2(CCH)	C(CCHH)(CC3)(H)2	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)2(CCH)	C(CCHH)(CC3)(H)2	C(CC3)(CHH)(H)	109.9790	0.000	1	109.9790	0.000	1	110.4200	10.571	18	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCHH)(CH3)(CCH)	C(CCHH)(CC3)(H)2	C(CC3)(CHH)(H)	C(CC[6a]HO)(CCHH)(CH3)(CCH)	C(CCHH)(CC3)(H)2	C(CC3)(CHH)(H)	108.0880	0.000	1	108.0880	0.000	1	110.4200	10.571	18	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)2(CNO)	C(CCCH)(CC3)(H)2	C(CC3)(NCH)(O)	C(CCHH)(CH3)2(CNO)	C(CCCH)(CC3)(H)2	C(CC3)(NCH)(O)	110.9940	0.539	2	110.9940	0.290	2	110.4082	7.068	6	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)(CH3)2(CNO)	C(CCHO)(CC3)(H)2	C(CC3)(NCH)(O)	C(CCHH)(CH3)2(CNO)	C(CCHO)(CC3)(H)2	C(CC3)(NCH)(O)	110.0730	0.000	1	110.0730	0.000	1	110.4082	7.068	6	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CCHH)2(CH3)(CNO)	C(CC3)2(H)2	C(CC3)(NCC)(O)	C(CCHH)2(CH3)(CNO)	C(CC3)2(H)2	C(CC3)(NCC)(O)	114.8860	0.000	1	114.8860	0.000	1	110.4082	7.068	6	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CCHH)(CH3)(CNO)	C(CC3)(CH3)(H)2	C(CC3)(NCH)(O)	C(CC[6a]HN)(CCHH)(CH3)(CNO)	C(CC3)(CH3)(H)2	C(CC3)(NCH)(O)	107.7510	0.279	2	107.7510	0.078	2	110.4082	7.068	6	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	C[3]-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[3]HH)(CH3)2(CCH)	C(C[3]C[3]O[3]H)(CC3)(H)2	C(CC3)(CCH)(H)	C(CC[3]HH)(CH3)2(CCH)	C(C[3]C[3]O[3]H)(CC3)(H)2	C(CC3)(CCH)(H)	106.5250	0.000	1	106.5250	0.000	1	106.5250	0.000	1	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:3:1:	C-4:C-4:C-4:C-3:	S-4:C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CHHS)(CH3)(CCH)	C(SC[6a]OO)(CC3)(H)2	C(CC3)(CHH)(H)	C(CC[6a]HO)(CHHS)(CH3)(CCH)	C(SC[6a]OO)(CC3)(H)2	C(CC3)(CHH)(H)	109.7240	0.000	1	109.7240	0.000	1	109.7240	0.000	1	110.2407	9.195	26	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)2(CH3)(CCO)	C(CCHH)(CC3)(H)2	C(CC3)(CH3)(O)	C(CCHH)2(CH3)(CCO)	C(CCHH)(CC3)(H)2	C(CC3)(CH3)(O)	108.9460	0.414	2	108.9460	0.172	2	109.7214	5.706	13	110.1578	6.995	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)2(CH3)(CCO)	C(CCHH)(CC3)(H)2	C(CC[3]CH)(CC3)(O)	C(CCHH)2(CH3)(CCO)	C(CCHH)(CC3)(H)2	C(CC[3]CH)(CC3)(O)	112.5175	0.667	4	112.5175	0.446	4	109.7214	5.706	13	110.1578	6.995	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CCHH)2(CH3)(CCO)	C(CC[3]HH)(CC3)(H)2	C(CC[3]CH)(CC3)(O)	C(CCHH)2(CH3)(CCO)	C(CC[3]HH)(CC3)(H)2	C(CC[3]CH)(CC3)(O)	106.9290	0.887	4	106.9290	0.786	4	109.7214	5.706	13	110.1578	6.995	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CCHH)(CC3)(H)2	C(CCHH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CCHH)(CC3)(H)2	C(CCHH)(CC3)(O)	110.1010	0.000	1	110.1010	0.000	1	109.7214	5.706	13	110.1578	6.995	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CC[5,5]HH)(CC3)(H)2	C(CCCH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CC[5,5]HH)(CC3)(H)2	C(CCCH)(CC3)(O)	110.5550	0.000	1	110.5550	0.000	1	109.7214	5.706	13	110.1578	6.995	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CC[5]HH)(CC3)(H)2	C(CCCH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CC[5]HH)(CC3)(H)2	C(CCCH)(CC3)(O)	110.0440	0.000	1	110.0440	0.000	1	109.7214	5.706	13	110.1578	6.995	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(C[5]C[5,5]O[5]O)(CC3)(H)2	C(CCCH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(C[5]C[5,5]O[5]O)(CC3)(H)2	C(CCCH)(CC3)(O)	114.5120	0.000	1	114.5120	0.000	1	111.2027	20.696	3	110.1578	6.995	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(C[5]C[5]2H)(CC3)(H)2	C(CCHH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(C[5]C[5]2H)(CC3)(H)2	C(CCHH)(CC3)(O)	106.0150	0.000	1	106.0150	0.000	1	111.2027	20.696	3	110.1578	6.995	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:O-1:	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(C[5]C[5]O[5]O)(CC3)(H)2	C(CCCH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(C[5]C[5]O[5]O)(CC3)(H)2	C(CCCH)(CC3)(O)	113.0810	0.000	1	113.0810	0.000	1	111.2027	20.696	3	110.1578	6.995	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C-4:C-4:C-4:C-3:	P-4:C-4:H-1:H-1:	P-4:C-4:H-1:	C(CHHP)2(CH3)(CHP)	C(PC[6a]2Ru)(CC3)(H)2	C(PC[6a]2Ru)(CC3)(H)	C(CHHP)2(CH3)(CHP)	C(PC[6a]2Ru)(CC3)(H)2	C(PC[6a]2Ru)(CC3)(H)	111.4275	0.268	2	111.4275	0.072	2	111.4275	0.072	2	110.1578	6.995	18	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:1:1:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C-4:C-4:C-2:	C(CCHH)(CH3)2(CCC)	C(CCHH)(CC3)(H)2	C(CC3)2(CC)	C(CCHH)(CH3)2(CCC)	C(CCHH)(CC3)(H)2	C(CC3)2(CC)	112.2130	2.193	6	112.2130	4.808	6	112.2130	4.808	6	112.2130	4.808	6	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:1:1:	C-4:C-4:C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:H-1:O-1:	C(CC[5]HO)(CH3)2(CHO)	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C(CC3)(H)(O)	C(CC[5]HO)(CH3)2(CHO)	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C(CC3)(H)(O)	109.2616	2.355	5	109.2616	5.547	5	109.2616	5.547	5	109.2616	5.547	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHH)(CCHO)(CH3)(COO)	C(CCCH)(CC3)(OC)(H)	C(CC3)(OC)(O)	C(CCHH)(CCHO)(CH3)(COO)	C(CCCH)(CC3)(OC)(H)	C(CC3)(OC)(O)	111.6330	0.000	1	111.6330	0.000	1	108.2370	39.530	3	108.2370	39.530	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)2(COO)	C(CC3)2(OH)(H)	C(CC3)(OC)(O)	C(CCHO)(CH3)2(COO)	C(CC3)2(OH)(H)	C(CC3)(OC)(O)	100.9820	0.000	1	100.9820	0.000	1	108.2370	39.530	3	108.2370	39.530	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CCHO)(CH3)2(COO)	C(CCHO)(CC3)(OH)(H)	C(CC3)(OC)(O)	C(CCHO)(CH3)2(COO)	C(CCHO)(CC3)(OH)(H)	C(CC3)(OC)(O)	112.0960	0.000	1	112.0960	0.000	1	108.2370	39.530	3	108.2370	39.530	3	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHH)(CCHO)(CH3)(CCH)	C(CC[5,6]CH)(CC3)(OC)(H)	C(CC3)(CHH)(H)	C(CCHH)(CCHO)(CH3)(CCH)	C(CC[5,6]CH)(CC3)(OC)(H)	C(CC3)(CHH)(H)	109.1690	0.989	2	109.1690	0.977	2	109.5486	6.368	20	109.6016	6.109	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHH)(CCHO)(CH3)(CCH)	C(CC[5,6]CH)(CC3)(OH)(H)	C(CC3)(CHH)(H)	C(CCHH)(CCHO)(CH3)(CCH)	C(CC[5,6]CH)(CC3)(OH)(H)	C(CC3)(CHH)(H)	110.8257	2.576	6	110.8257	6.634	6	109.5486	6.368	20	109.6016	6.109	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)2(CCH)	C(CCCH)(CC3)(OH)(H)	C(CC3)(CHH)(H)	C(CCHO)(CH3)2(CCH)	C(CCCH)(CC3)(OH)(H)	C(CC3)(CHH)(H)	109.3695	0.015	2	109.3695	0.000	2	109.5486	6.368	20	109.6016	6.109	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)2(CCH)	C(CCHH)(CC3)(OC)(H)	C(CC3)(CCH)(H)	C(CCHO)(CH3)2(CCH)	C(CCHH)(CC3)(OC)(H)	C(CC3)(CCH)(H)	104.3875	0.397	2	104.3875	0.157	2	109.5486	6.368	20	109.6016	6.109	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)2(CCH)	C(CCHN)(CC3)(OH)(H)	C(CC3)(CHH)(H)	C(CCHO)(CH3)2(CCH)	C(CCHN)(CC3)(OH)(H)	C(CC3)(CHH)(H)	106.8090	0.000	1	106.8090	0.000	1	109.5486	6.368	20	109.6016	6.109	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)2(CCH)	C(CCHO)(CC3)(OC)(H)	C(CC3)(CCH)(H)	C(CCHO)(CH3)2(CCH)	C(CCHO)(CC3)(OC)(H)	C(CC3)(CCH)(H)	110.4794	1.272	7	110.4794	1.618	7	109.5486	6.368	20	109.6016	6.109	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:3:1:	C-4:Si-4:C-4:C-3:	C-4:C-4:N-2:H-1:	C-4:C-3:H-1:	C(CCHN)(SiC3)(CH3)(CCH)	C(CSiCC)(CCHH)(NP)(H)	C(CSiCC)(CHH)(H)	C(CCHN)(SiC3)(CH3)(CCH)	C(CSiCC)(CCHH)(NP)(H)	C(CSiCC)(CHH)(H)	110.6630	0.000	1	110.6630	0.000	1	110.6630	0.000	1	109.6016	6.109	21	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)2(CCO)	C(CC3)2(OH)(H)	C(CCCH)(CC3)(O)	C(CCHO)(CH3)2(CCO)	C(CC3)2(OH)(H)	C(CCCH)(CC3)(O)	102.6340	0.000	1	102.6340	0.000	1	110.0997	11.921	11	110.0997	11.921	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)2(CCO)	C(CCCH)(CC3)(OH)(H)	C(CCCH)(CC3)(O)	C(CCHO)(CH3)2(CCO)	C(CCCH)(CC3)(OH)(H)	C(CCCH)(CC3)(O)	108.2080	0.000	1	108.2080	0.000	1	110.0997	11.921	11	110.0997	11.921	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)2(CCO)	C(CCCH)(CC3)(OH)(H)	C(CCHH)(CC3)(O)	C(CCHO)(CH3)2(CCO)	C(CCCH)(CC3)(OH)(H)	C(CCHH)(CC3)(O)	115.1320	0.000	2	115.1320	0.000	2	110.0997	11.921	11	110.0997	11.921	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:2:1:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-4:O-1:	C(CCHO)(CH3)2(CCO)	C(CCHH)(CC3)(OH)(H)	C(CCCH)(CC3)(O)	C(CCHO)(CH3)2(CCO)	C(CCHH)(CC3)(OH)(H)	C(CCCH)(CC3)(O)	109.9987	1.237	7	109.9987	1.529	7	110.0997	11.921	11	110.0997	11.921	11	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:3:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(CH3)2(COO)	C(CC3)(CH3)(NCH)(H)	C(CC3)(OC)(O)	C(CCHN)(CH3)2(COO)	C(CC3)(CH3)(NCH)(H)	C(CC3)(OC)(O)	107.7940	0.000	1	107.7940	0.000	1	106.9862	0.553	5	106.9862	0.553	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:3:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(CH3)2(COO)	C(CCHH)(CC3)(NCH)(H)	C(CC3)(OC)(O)	C(CCHN)(CH3)2(COO)	C(CCHH)(CC3)(NCH)(H)	C(CC3)(OC)(O)	106.9455	0.793	2	106.9455	0.628	2	106.9862	0.553	5	106.9862	0.553	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:3:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(CH3)2(COO)	C(CCHH)(CC3)(NHS)(H)	C(CC3)(OC)(O)	C(CCHN)(CH3)2(COO)	C(CCHH)(CC3)(NHS)(H)	C(CC3)(OC)(O)	106.0460	0.000	1	106.0460	0.000	1	106.9862	0.553	5	106.9862	0.553	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:3:1:	4:2:1:	C-4:C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:O-2:O-1:	C(CCHN)(CH3)2(COO)	C(CC[6a]HH)(CC3)(NCH)(H)	C(CC3)(OC)(O)	C(CCHN)(CH3)2(COO)	C(CC[6a]HH)(CC3)(NCH)(H)	C(CC3)(OC)(O)	107.2000	0.000	1	107.2000	0.000	1	106.9862	0.553	5	106.9862	0.553	5	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CCHN)(CH3)2(CNO)	C(CCCH)(CC3)(NCH)(H)	C(CC3)(NCH)(O)	C(CCHN)(CH3)2(CNO)	C(CCCH)(CC3)(NCH)(H)	C(CC3)(NCH)(O)	111.8820	0.120	2	111.8820	0.014	2	111.1230	1.735	3	110.9275	1.310	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	C(CCHN)(CH3)2(CNO)	C(CC[6a]HH)(CC3)(NCH)(H)	C(CC3)(NCH)(O)	C(CCHN)(CH3)2(CNO)	C(CC[6a]HH)(CC3)(NCH)(H)	C(CC3)(NCH)(O)	109.6050	0.000	1	109.6050	0.000	1	111.1230	1.735	3	110.9275	1.310	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:3:1:	4:3:1:	C-4:Si-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(SiC3)(CH3)(CCH)	C(CSiCC)(CCHH)(NHP)(H)	C(CSiCC)(CHH)(H)	C(CCHN)(SiC3)(CH3)(CCH)	C(CSiCC)(CCHH)(NHP)(H)	C(CSiCC)(CHH)(H)	110.3410	0.000	1	110.3410	0.000	1	110.3410	0.000	1	110.9275	1.310	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:4:1:	4:2:1:	S-4:C-4:C-4:C-3:	C-4:C-4:C-4:H-1:	C-4:O-2:O-1:	C(SC[6a]OO)(CCCH)(CH3)(COO)	C(CCCS)(CH3)2(H)	C(CCCS)(OH)(O)	C(SC[6a]OO)(CCCH)(CH3)(COO)	C(CCCS)(CH3)2(H)	C(CCCS)(OH)(O)	109.0350	0.000	1	109.0350	0.000	1	109.0350	0.000	1	109.0350	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:4:2:	4:3:4:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:N-3:C-4:	C(CCCO)(CH3)2(CCN)	C(CC3)(CF3)2(OAl)	C(CCCH)(NAlC)(CC3)	C(CCCO)(CH3)2(CCN)	C(CC3)(CF3)2(OAl)	C(CCCH)(NAlC)(CC3)	109.7250	1.585	2	109.7250	2.513	2	109.7250	2.513	2	109.7250	2.513	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:4:2:	4:4:2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:C-4:N-2:	C(CCCO)(CH3)2(CCN)	C(CC3)(CF3)2(OH)	C(CCCH)(CC3)(NC)	C(CCCO)(CH3)2(CCN)	C(CC3)(CF3)2(OH)	C(CCCH)(CC3)(NC)	112.0670	0.000	1	112.0670	0.000	1	112.0670	0.000	1	112.0670	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:4:3:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CH3)2(CCH)	C(CC3)(CH3)2(CCH)	C(CC3)(CCC)(H)	C(CC3)(CH3)2(CCH)	C(CC3)(CH3)2(CCH)	C(CC3)(CCC)(H)	109.4400	0.000	1	109.4400	0.000	1	109.4477	0.501	4	109.4477	0.501	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:4:3:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CH3)2(CCH)	C(CC3)(CH3)2(CCH)	C(CC3)(CCH)(H)	C(CC3)(CH3)2(CCH)	C(CC3)(CH3)2(CCH)	C(CC3)(CCH)(H)	109.4503	0.866	3	109.4503	0.751	3	109.4477	0.501	4	109.4477	0.501	4	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:4:3:	4:4:1:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C-4:C-4:O-1:	C(CHHO)(CC3)(CH3)(CCO)	C(CHHO)(CC3)(CH3)(CCO)	C(CCHH)(CC3)(O)	C(CHHO)(CC3)(CH3)(CCO)	C(CHHO)(CC3)(CH3)(CCO)	C(CCHH)(CC3)(O)	110.6125	2.450	2	110.6125	6.003	2	110.6125	6.003	2	110.6125	6.003	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:4:4:	4:3:1:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-4:	C-4:C-3:H-1:	C(CCHH)(CC3)(CH3)(CCH)	C(CCHH)(CC3)(CH3)2	C(CC3)(CHH)(H)	C(CCHH)(CC3)(CH3)(CCH)	C(CCHH)(CC3)(CH3)2	C(CC3)(CHH)(H)	109.2410	0.000	1	109.2410	0.000	1	109.2410	0.000	1	109.2410	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:4:4:	4:4:2:	C-4:C-4:C-4:C-3:	C[5]-4:C-4:C-4:C-4:	C-4:C-4:N-2:	C(CC[5]CC)(CH3)2(CCN)	C(C[5]C[5]2Ti)(CC3)(CH3)2	C(CC3)2(NTi)	C(CC[5]CC)(CH3)2(CCN)	C(C[5]C[5]2Ti)(CC3)(CH3)2	C(CC3)2(NTi)	107.0340	0.000	1	107.0340	0.000	1	108.7875	6.150	2	108.7875	6.150	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:4:4:	4:4:2:	C-4:C-4:C-4:C-3:	C[5]-4:C-4:C-4:C-4:	C-4:C-4:N-2:	C(CC[5]CC)(CH3)2(CCN)	C(C[5]C[5]2Zr)(CC3)(CH3)2	C(CC3)2(NH)	C(CC[5]CC)(CH3)2(CCN)	C(C[5]C[5]2Zr)(CC3)(CH3)2	C(CC3)2(NH)	110.5410	0.000	1	110.5410	0.000	1	108.7875	6.150	2	108.7875	6.150	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:4:4:3:	4:4:4:4:	4:4:3:	C-4:C-4:C-4:C-3:	C[5]-4:C-4:C-4:C-4:	C-4:C-4:N-3:	C(CC[5]CC)(CH3)2(CCN)	C(C[5]C[5]2Zr)(CC3)(CH3)2	C(CC3)2(NHH)	C(CC[5]CC)(CH3)2(CCN)	C(C[5]C[5]2Zr)(CC3)(CH3)2	C(CC3)2(NHH)	108.5150	0.000	1	108.5150	0.000	1	108.5150	0.000	1	108.5150	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	4:6:3:1:	3:4:2:1:	4:2:1:	C-4:S-6:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(SF5)(COO)(H)	C(C[6a]C[6a]2)(CCHS)(OH)(H)	C(CCHS)(OC)(O)	C(CC[6a]HO)(SF5)(COO)(H)	C(C[6a]C[6a]2)(CCHS)(OH)(H)	C(CCHS)(OC)(O)	112.9080	0.000	1	112.9080	0.000	1	112.9080	0.000	1	112.9080	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	5:4:3:1:	4:1:1:1:	4:1:1:	P-5:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:	C(PPdCNS)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	C(PPdCNS)(CH3)(CHH)(H)	C(CCHP)(H)3	C(CCHP)(H)2	111.4455	0.364	2	111.4455	0.133	2	111.4455	0.133	2	111.4455	0.133	2	111.3393	9.351	25646	111.3393	9.351	25646
490	490	930	0:SP3_SP2_SP3	C	C	C	6:4:3:1:	4:1:1:1:	4:2:1:	C[3]-6:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[3]C[3]2H3)(CH3)(COO)(H)	C(CC[3]CH)(H)3	C(CC[3]CH)(OC[6])(O)	C(C[3]C[3]2H3)(CH3)(COO)(H)	C(CC[3]CH)(H)3	C(CC[3]CH)(OC[6])(O)	109.7400	0.000	1	109.7400	0.000	1	109.7400	0.000	1	109.7400	0.000	1	111.3393	9.351	25646	111.3393	9.351	25646