490	478	956	0:SP3_SP2_SP3	C	C[3x4,3x6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[3x4,3x6]-4:N-3:H-1:H-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-4:	C-4:C-3:H-1:	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(H)2	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CHHN)	N(CC[3x4,3x6]HH)(CCO)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(H)2	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CHHN){1|C<4>,3|H<1>}	N(CC[3x4,3x6]HH)(CCO)(H)	111.5015	1.262	2	111.5015	1.593	2	111.5015	1.593	2	111.5015	1.593	2	111.5015	1.593	2	111.7406	2.559	17
490	478	956	0:SP3_SP2_SP3	C	C[4]	N	4:3:1:1:	3:4:3:4:	4:4:3:	C[4]-4:N-3:H-1:H-1:	C[6a]-3:C[4]-4:C[4]-3:C-4:	S-4:C-4:C-3:	C(C[4]C[6a]C[4]2)(NCS)(H)2	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(C[4]C[4]C)(CHHN)	N(SC[6a]OO)(CC[4]HH)(CCH)	C(C[4]C[6a]C[4]2)(NCS)(H)2	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(C[4]C[4]C)(CHHN){2|C<3>,4|H<1>}	N(SC[6a]OO)(CC[4]HH)(CCH)	111.2080	0.000	1	111.2080	0.000	1	111.2080	0.000	1	111.2080	0.000	1	111.7725	2.802	15	111.7406	2.559	17
490	478	956	0:SP3_SP2_SP3	C	C[4]	N	4:3:1:1:	4:3:4:1:	4:3:1:	C[4]-4:N-3:H-1:H-1:	C[4,6]-4:C[4]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[4]C[4,6]C[4]H)(NCH)(H)2	C[4](C[4,6]N[4,6]C[6a]S[6])(C[4]N[4,6]O)(CHHN)(H)	N(CC[4]HH)(COO)(H)	C(C[4]C[4,6]C[4]H)(NCH)(H)2	C[4](C[4,6]N[4,6]C[6a]S[6])(C[4]N[4,6]O)(CHHN)(H){2|C<3>,2|C<4>}	N(CC[4]HH)(COO)(H)	114.3040	0.000	1	114.3040	0.000	1	114.3040	0.000	1	114.3040	0.000	1	111.7725	2.802	15	111.7406	2.559	17
490	478	956	0:SP3_SP2_SP3	C	C[4]	N	4:3:1:1:	4:4:4:1:	4:3:1:	C[4]-4:N-3:H-1:H-1:	C[4,3x6]-4:C[4]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[4]C[4,3x6]C[4]H)(NCH)(H)2	C[4](C[4,3x6]C[4,6,6]C[6,6]2)(C[4]C[4,6,6]C[6a]O)(CHHN)(H)	N(CC[4]HH)(CC[6a]O)(H)	C(C[4]C[4,3x6]C[4]H)(NCH)(H)2	C[4](C[4,3x6]C[4,6,6]C[6,6]2)(C[4]C[4,6,6]C[6a]O)(CHHN)(H){2|C<3>,3|C<4>,5|H<1>}	N(CC[4]HH)(CC[6a]O)(H)	111.0130	0.000	1	111.0130	0.000	1	111.0130	0.000	1	110.8113	0.062	3	111.7725	2.802	15	111.7406	2.559	17
490	478	956	0:SP3_SP2_SP3	C	C[4]	N	4:3:1:1:	4:4:4:1:	4:3:1:	C[4]-4:N-3:H-1:H-1:	C[4,6,6]-4:C[4]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[4]C[4,6,6]C[4]H)(NCH)(H)2	C[4](C[4,6,6]C[4,3x6]C[3x6]H)(C[4]C[4,3x6]C[6a]O)(CHHN)(H)	N(CC[4]HH)(CC[6a]O)(H)	C(C[4]C[4,6,6]C[4]H)(NCH)(H)2	C[4](C[4,6,6]C[4,3x6]C[3x6]H)(C[4]C[4,3x6]C[6a]O)(CHHN)(H){1|H<1>,2|C<3>,4|C<4>}	N(CC[4]HH)(CC[6a]O)(H)	110.8880	0.000	1	110.8880	0.000	1	110.8880	0.000	1	110.8113	0.062	3	111.7725	2.802	15	111.7406	2.559	17
490	478	956	0:SP3_SP2_SP3	C	C[4]	N	4:3:1:1:	4:4:4:1:	4:3:1:	C[4]-4:N-3:H-1:H-1:	C[4]-4:C[4]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[4]C[4]2H)(NCH)(H)2	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CHHN)(H)	N(CC[4]HH)(COO)(H)	C(C[4]C[4]2H)(NCH)(H)2	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CHHN)(H){2|H<1>}	N(CC[4]HH)(COO)(H)	110.5330	0.000	1	110.5330	0.000	1	110.5330	0.000	1	110.8113	0.062	3	111.7725	2.802	15	111.7406	2.559	17
490	478	956	0:SP3_SP2_SP3	C	C[4]	N	4:3:1:1:	4:4:4:3:	4:3:1:	C[4]-4:N-3:H-1:H-1:	C[4]-4:C[4]-4:C-4:N-3:	C-4:C-3:H-1:	C(C[4]C[4]2N)(NCH)(H)2	C[4](C[4]O[4]HH)2(CHHN)(NCH)	N(CC[4]HH)(CCO)(H)	C(C[4]C[4]2N)(NCH)(H)2	C[4](C[4]O[4]HH)2(CHHN)(NCH)	N(CC[4]HH)(CCO)(H)	113.8253	0.370	4	113.8253	0.137	4	113.8253	0.137	4	113.8253	0.137	4	111.7725	2.802	15	111.7406	2.559	17
490	478	956	0:SP3_SP2_SP3	C	C[4]	N	4:4:3:1:	4:3:4:1:	4:3:1:	C[4]-4:C-4:N-3:H-1:	C[4]-4:C[4]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[4]C[4]2H)(CCCH)(NCH)(H)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CCHN)(H)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2H)(CCCH)(NCH)(H)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CCHN)(H){1|C<4>}	N(CC[4]CH)(COO)(H)	109.3170	0.000	1	109.3170	0.000	1	110.7412	0.993	4	110.7412	0.993	4	111.7725	2.802	15	111.7406	2.559	17
490	478	956	0:SP3_SP2_SP3	C	C[4]	N	4:4:3:1:	4:3:4:1:	4:3:1:	C[4]-4:C-4:N-3:H-1:	C[4]-4:C[4]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[4]C[4]2H)(CH3)(NCH)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCHN)(H)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2H)(CH3)(NCH)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCHN)(H){1|C<4>,2|C<3>}	N(CC[4]CH)(COO)(H)	111.0460	0.317	2	111.0460	0.100	2	110.7412	0.993	4	110.7412	0.993	4	111.7725	2.802	15	111.7406	2.559	17
490	478	956	0:SP3_SP2_SP3	C	C[4]	N	4:4:3:1:	4:3:4:1:	4:3:1:	C[4]-4:C-4:N-3:H-1:	C[4]-4:C[4]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[4]C[4]2H)(CH3)(NCH)(H)	C[4](C[4]N[4]HO)(C[4]N[4]O)(CCHN)(H)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2H)(CH3)(NCH)(H)	C[4](C[4]N[4]HO)(C[4]N[4]O)(CCHN)(H){1|C<4>}	N(CC[4]CH)(COO)(H)	111.5560	0.000	1	111.5560	0.000	1	110.7412	0.993	4	110.7412	0.993	4	111.7725	2.802	15	111.7406	2.559	17
490	478	956	0:SP3_SP2_SP3	C	C[4]	N	4:4:3:1:	4:4:4:2:	4:3:1:	C[4]-4:C-4:N-3:H-1:	C[4]-4:C[4]-4:C-4:N-2:	C-4:C-3:H-1:	C(C[4]C[4]2N)(CHHO)(NCH)(H)	C[4](C[4]O[4]HH)2(CCHN)(NC)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2N)(CHHO)(NCH)(H)	C[4](C[4]O[4]HH)2(CCHN)(NC)	N(CC[4]CH)(COO)(H)	109.9880	0.000	1	109.9880	0.000	1	109.9880	0.000	1	109.9880	0.000	1	111.7725	2.802	15	111.7406	2.559	17
490	478	956	0:SP3_SP2_SP3	C	C[4]	N	4:4:3:1:	4:4:4:3:	4:3:1:	C[4]-4:C-4:N-3:H-1:	C[4]-4:C[4]-4:C-4:N-3:	C-4:C-3:H-1:	C(C[4]C[4]2N)(CHHS)(NCH)(H)	C[4](C[4]O[4]HH)2(CCHN)(NHH)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2N)(CHHS)(NCH)(H)	C[4](C[4]O[4]HH)2(CCHN)(NHH)	N(CC[4]CH)(COO)(H)	110.3870	0.000	1	110.3870	0.000	1	110.3870	0.000	1	110.3870	0.000	1	111.7725	2.802	15	111.7406	2.559	17
490	478	956	0:SP3_SP3_SP3	C	C[4]	N	4:3:1:1:	3:4:3:4:	4:4:3:	C[4]-4:N-3:H-1:H-1:	C[6a]-3:C[4]-4:C[4]-3:C-4:	S-4:C-4:C-3:	C(C[4]C[6a]C[4]2)(NCS)(H)2	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(C[4]C[4]C)(CHHN)	N(SC[6a]OO)(CC[4]HH)(CCH)	C(C[4]C[6a]C[4]2)(NCS)(H)2	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(C[4]C[4]C)(CHHN){2|C<3>,4|H<1>}	N(SC[6a]OO)(CC[4]HH)(CCH)	110.7920	0.000	1	110.7920	0.000	1	110.7920	0.000	1	110.7920	0.000	1	111.4035	9.300	6	111.4035	9.300	6
490	478	956	0:SP3_SP3_SP3	C	C[4]	N	4:3:1:1:	4:3:4:1:	4:4:1:	C[4]-4:N-3:H-1:H-1:	C[4]-4:N[4]-3:C-4:H-1:	C-4:C-4:H-1:	C(C[4]C[4]N[4]H)(NCH)(H)2	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CHHN)(H)	N(CC[4]HH)(CCHH)(H)	C(C[4]C[4]N[4]H)(NCH)(H)2	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CHHN)(H){1|C<4>,1|H<1>,2|C<3>}	N(CC[4]HH)(CCHH)(H)	114.3820	0.000	1	114.3820	0.000	1	114.3820	0.000	1	114.3820	0.000	1	111.4035	9.300	6	111.4035	9.300	6
490	478	956	0:SP3_SP3_SP3	C	C[4]	N	4:3:1:1:	4:4:4:1:	3:4:4:	C[4]-4:N-3:H-1:H-1:	C[4]-4:C[4]-4:C-4:H-1:	C[6a]-3:C-4:C-4:	C(C[4]C[4]2H)(NC[6a]C)(H)2	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CHHN)(H)	N(C[6a]C[6a]2)(CC[4]HH)(CC[6]HH)	C(C[4]C[4]2H)(NC[6a]C)(H)2	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CHHN)(H){2|H<1>}	N(C[6a]C[6a]2)(CC[4]HH)(CC[6]HH)	114.9190	0.000	1	114.9190	0.000	1	114.9190	0.000	1	114.9190	0.000	1	111.4035	9.300	6	111.4035	9.300	6
490	478	956	0:SP3_SP3_SP3	C	C[4]	N	4:3:1:1:	4:4:4:1:	4:4:4:	C[4]-4:N-3:H-1:H-1:	C[4]-4:C[4]-4:C-4:H-1:	C[5]-4:C-4:C-4:	C(C[4]C[4]2H)(NC[5]C)(H)2	C[4](C[4]C[4]HH)2(CHHN)(H)	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	C(C[4]C[4]2H)(NC[5]C)(H)2	C[4](C[4]C[4]HH)2(CHHN)(H){2|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	112.4270	0.000	1	112.4270	0.000	1	112.4270	0.000	1	112.4270	0.000	1	111.4035	9.300	6	111.4035	9.300	6
490	478	956	0:SP3_SP3_SP3	C	C[4]	N	4:3:3:1:	3:4:2:1:	4:3:1:	C[4]-4:C[6a]-3:N-3:H-1:	C[4]-3:C-4:O[4]-2:H-1:	C-4:C[6a]-3:H-1:	C(C[4]C[4]O[4]H)(C[6a]C[6a]2)(NC[6a]H)(H)	C[4](C[4]C[4]O)(CC[6a]HN)(O[4]C[4])(H)	N(CC[6a]C[4]H)(C[6a]C[6a]2)(H)	C(C[4]C[4]O[4]H)(C[6a]C[6a]2)(NC[6a]H)(H)	C[4](C[4]C[4]O)(CC[6a]HN)(O[4]C[4])(H){2|C<4>}	N(CC[6a]C[4]H)(C[6a]C[6a]2)(H)	107.9505	0.043	2	107.9505	0.002	2	107.9505	0.002	2	107.9505	0.002	2	111.4035	9.300	6	111.4035	9.300	6
490	478	983	0:SP3_SP1_SP3	C	C[4]	C	4:2:1:1:	4:4:2:4:	4:2:	C[4]-4:C-2:H-1:H-1:	C[4]-4:C[4]-4:O-2:C-4:	C-4:C-2:	C(C[4]C[4]2O)(CC)(H)2	C[4](C[4]C[4]HH)2(OC[6a])(CCHH)	C(CC[4]HH)(CN[5])	C(C[4]C[4]2O)(CC)(H)2	C[4](C[4]C[4]HH)2(OC[6a])(CCHH){2|H<1>}	C(CC[4]HH)(CN[5])	112.7310	0.000	1	112.7310	0.000	1	112.7310	0.000	1	112.7310	0.000	1	109.6390	19.121	2	109.6390	19.121	2
490	478	983	0:SP3_SP1_SP3	C	C[4]	C	4:3:3:2:	4:4:4:1:	4:1:	C[4]-4:C-3:C-3:C-2:	C[4,6]-4:C[4]-4:C-4:H-1:	C-4:H-1:	C(C[4]C[4,6]C[4]H)(CHH)2(CH)	C[4](C[4,6]C[4,6]C[6]C)(C[4]C[4,6]HH)(CC3)(H)	C(CC[4]CC)(H)	C(C[4]C[4,6]C[4]H)(CHH)2(CH)	C[4](C[4,6]C[4,6]C[6]C)(C[4]C[4,6]HH)(CC3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[4]CC)(H)	106.5470	0.000	1	106.5470	0.000	1	106.5470	0.000	1	106.5470	0.000	1	109.6390	19.121	2	109.6390	19.121	2
490	478	992	0:SP3_SP3_SP3	C	C[4]	P	4:4:4:2:	4:4:3:4:	4:2:1:1:	C[4]-4:P-4:P-4:O-2:	C[4]-4:C[4]-4:N[5]-3:C-4:	C-4:O-2:O-1:O-1:	C(C[4]C[4]2N[5])(PO3)2(OH)	C[4](C[4]C[4]HH)2(N[5]C[5]2)(COPP)	P(CC[4]OP)(OH)(O)2	C(C[4]C[4]2N[5])(PO3)2(OH)	C[4](C[4]C[4]HH)2(N[5]C[5]2)(COPP){1|C<3>,1|N<3>,4|H<1>}	P(CC[4]OP)(OH)(O)2	116.7800	0.000	1	116.7800	0.000	1	116.7800	0.000	1	116.7800	0.000	1	113.8345	17.352	2	113.8345	17.352	2
490	478	992	0:SP3_SP3_SP3	C	C[4]	P	4:4:4:2:	4:4:3:4:	4:2:2:1:	C[4]-4:P-4:P-4:O-2:	C[4]-4:C[4]-4:N[5]-3:C-4:	C-4:O-2:O-2:O-1:	C(C[4]C[4]2N[5])(PO3)2(OH)	C[4](C[4]C[4]HH)2(N[5]C[5]2)(COPP)	P(CC[4]OP)(OH)2(O)	C(C[4]C[4]2N[5])(PO3)2(OH)	C[4](C[4]C[4]HH)2(N[5]C[5]2)(COPP){1|C<3>,1|N<3>,4|H<1>}	P(CC[4]OP)(OH)2(O)	110.8890	0.000	1	110.8890	0.000	1	110.8890	0.000	1	110.8890	0.000	1	113.8345	17.352	2	113.8345	17.352	2
490	486	486	0:SP3_SP3_SP3	C	C[3,6]	C[3]	4:4:2:1:	4:4:2:4:	4:4:2:1:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3]-4:C-4:O[3]-2:H-1:	C(C[3,6]C[3,6]C[6]O[3])(C[3]C[3]O[3]H)(OH)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HO)(O[3]C[3,6])(CC[3]HO)	C[3](C[3]O[3]CC)(CC[3,6]HO)(O[3]C[3])(H)	C(C[3,6]C[3,6]C[6]O[3])(C[3]C[3]O[3]H)(OH)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HO)(O[3]C[3,6])(CC[3]HO){2|H<1>,3|C<4>}	C[3](C[3]O[3]CC)(CC[3,6]HO)(O[3]C[3])(H)	108.0930	0.000	1	108.0930	0.000	1	108.0930	0.000	1	108.0930	0.000	1	108.0930	0.000	1	114.7768	10.502	22
490	486	486	0:SP3_SP3_SP3	C	C[3]	C[3]	4:4:1:1:	4:2:4:4:	4:2:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:O[3]-2:C-4:H-1:	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(CCHH)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(CCHH)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(H)	113.2676	0.683	5	113.2676	0.467	5	112.8093	1.633	6	112.8093	1.633	6	115.0950	8.687	21	114.7768	10.502	22
490	486	486	0:SP3_SP3_SP3	C	C[3]	C[3]	4:4:1:1:	4:2:4:4:	4:2:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:O[3]-2:C-4:H-1:	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(CH3)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(CH3)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(H)	110.5180	0.000	1	110.5180	0.000	1	112.8093	1.633	6	112.8093	1.633	6	115.0950	8.687	21	114.7768	10.502	22
490	486	486	0:SP3_SP3_SP3	C	C[3]	C[3]	4:4:1:1:	4:2:4:4:	4:2:4:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:O[3]-2:C-4:C-4:	C(C[3]C[3]O[3]C)2(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(CCHH)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(CH3)	C(C[3]C[3]O[3]C)2(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(CCHH)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(CH3)	116.6596	0.988	5	116.6596	0.976	5	116.6596	0.976	5	116.6596	0.976	5	115.0950	8.687	21	114.7768	10.502	22
490	486	486	0:SP3_SP3_SP3	C	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:C-4:	C(C[3]C[3]2C)2(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CC[3]HH)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CC[3]HH)2	C(C[3]C[3]2C)2(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CC[3]HH)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CC[3]HH)2	119.1875	1.409	4	119.1875	1.984	4	119.1875	1.984	4	119.1875	1.984	4	115.0950	8.687	21	114.7768	10.502	22
490	486	486	0:SP3_SP3_SP3	C	C[3]	C[3]	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C(C[3]C[3]2H)2(OC)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C(C[3]C[3]2H)2(OC)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	115.3420	2.210	2	115.3420	4.886	2	113.4347	7.229	4	113.4347	7.229	4	115.0950	8.687	21	114.7768	10.502	22
490	486	486	0:SP3_SP3_SP3	C	C[3]	C[3]	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C(C[3]C[3]2H)2(OS)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C(C[3]C[3]2H)2(OS)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	112.5880	0.000	1	112.5880	0.000	1	113.4347	7.229	4	113.4347	7.229	4	115.0950	8.687	21	114.7768	10.502	22
490	486	486	0:SP3_SP3_SP3	C	C[3]	C[3]	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C(C[3]C[3]2H)2(OSn)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C(C[3]C[3]2H)2(OSn)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	110.4670	0.000	1	110.4670	0.000	1	113.4347	7.229	4	113.4347	7.229	4	115.0950	8.687	21	114.7768	10.502	22
490	486	486	0:SP3_SP3_SP3	C	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C(C[3]C[3]2H)2(NC[5]H)(H)	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	C(C[3]C[3]2H)2(NC[5]H)(H)	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	111.5840	0.000	1	111.5840	0.000	1	111.5840	0.000	1	111.5840	0.000	1	115.0950	8.687	21	114.7768	10.502	22
490	486	486	0:SP3_SP3_SP3	C	C[3]	C[3]	4:4:3:2:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C(C[3]C[3]2H)2(COO)(OH)	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	C(C[3]C[3]2H)2(COO)(OH)	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	114.7690	0.000	1	114.7690	0.000	1	114.7690	0.000	1	114.7690	0.000	1	115.0950	8.687	21	114.7768	10.502	22
490	486	490	0:SP3_SP3_SP3	C	C[3,3,5]	C	4:4:4:1:	12:4:4:4:	4:1:1:1:	C[3,3,5]-4:C-4:C-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,3,5]Nb[10x3,4]C[3,3,5]2)(CH3)2(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH)	C(CC[3,3,5]CH)(H)3	C(C[3,3,5]Nb[10x3,4]C[3,3,5]2)(CH3)2(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH){1|Si<4>,1|H<1>,4|C<4>}	C(CC[3,3,5]CH)(H)3	111.0480	3.149	2	111.0480	9.919	2	111.0480	9.919	2	111.0480	9.919	2	110.0016	5.082	20	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,3,5]	C	4:4:4:4:	3:3:4:4:	4:1:1:1:	C[3,3,5]-4:C-4:C-4:C-4:	P[3,5,5]-3:P[3,5,5]-3:C[3,3,5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,3,5]C[3,3,5]P[3,5,5]2)(CH3)3	C[3,3,5](P[3,5,5]C[3,3,5]C[4,5,5])(P[3,5,5]C[3,3,5]P[4,5,5])(C[3,3,5]P[3,5,5]2C)(CC3)	C(CC[3,3,5]CC)(H)3	C(C[3,3,5]C[3,3,5]P[3,5,5]2)(CH3)3	C[3,3,5](P[3,5,5]C[3,3,5]C[4,5,5])(P[3,5,5]C[3,3,5]P[4,5,5])(C[3,3,5]P[3,5,5]2C)(CC3){1|P<4>,2|C<4>}	C(CC[3,3,5]CC)(H)3	109.9710	1.737	6	109.9710	3.015	6	109.9710	3.015	6	109.9710	3.015	6	110.0016	5.082	20	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,3,5]	C	4:4:4:4:	4:4:12:4:	4:1:1:1:	C[3,3,5]-4:C-4:C-4:C-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-4:	C-4:H-1:H-1:H-1:	C(C[3,3,5]C[3,3,5]2Nb[10x3])(CH3)3	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(CC3)	C(CC[3,3,5]CC)(H)3	C(C[3,3,5]C[3,3,5]2Nb[10x3])(CH3)3	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(CC3){1|C<4>,6|H<1>}	C(CC[3,3,5]CC)(H)3	110.0353	2.009	6	110.0353	4.036	6	109.8425	6.279	12	109.8425	6.279	12	110.0016	5.082	20	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,3,5]	C	4:4:4:4:	4:4:12:4:	4:1:1:1:	C[3,3,5]-4:C-4:C-4:C-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-4:	C-4:H-1:H-1:H-1:	C(C[3,3,5]C[3,3,5]2Nb[10x3])(CH3)3	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(CC3)	C(CC[3,3,5]CC)(H)3	C(C[3,3,5]C[3,3,5]2Nb[10x3])(CH3)3	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(CC3){1|C<4>,6|H<1>}	C(CC[3,3,5]CC)(H)3	109.6497	3.113	6	109.6497	9.688	6	109.8425	6.279	12	109.8425	6.279	12	110.0016	5.082	20	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,3,6]	C	4:4:1:1:	5:4:4:4:	4:1:1:1:	C[3,3,6]-4:C-4:H-1:H-1:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])(CH3)(H)2	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C[6a])(C[3,5,6]B[3x3,5]C[5,6]C)(CCHH)	C(CC[3,3,6]HH)(H)3	C(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])(CH3)(H)2	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C[6a])(C[3,5,6]B[3x3,5]C[5,6]C)(CCHH){7|C<3>}	C(CC[3,3,6]HH)(H)3	112.4060	0.000	1	112.4060	0.000	1	112.4060	0.000	1	112.4060	0.000	1	113.4665	2.249	2	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,3,6]	C	4:4:1:1:	5:4:4:4:	4:4:1:1:	C[3,3,6]-4:C-4:H-1:H-1:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])(CCHH)(H)2	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]H)(C[3,5,6]B[3x3,5]C[5,6]Si)(CCHH)	C(CC[3,3,6]HH)(CH3)(H)2	C(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])(CCHH)(H)2	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]H)(C[3,5,6]B[3x3,5]C[5,6]Si)(CCHH){1|Si<4>,4|C<3>}	C(CC[3,3,6]HH)(CH3)(H)2	114.5270	0.000	1	114.5270	0.000	1	114.5270	0.000	1	114.5270	0.000	1	113.4665	2.249	2	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,3]	C	4:4:1:1:	8:4:3:4:	4:1:1:1:	C[3,3]-4:C-4:H-1:H-1:	Nb[6x3]-8:C[3,3]-4:N[3]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3,3]Nb[6x3]C[3,3]N[3])(CH3)(H)2	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(N[3]Nb[6x3]C)(CCHH)	C(CC[3,3]HH)(H)3	C(C[3,3]Nb[6x3]C[3,3]N[3])(CH3)(H)2	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(N[3]Nb[6x3]C)(CCHH){1|C<3>,1|H<1>,2|C<4>}	C(CC[3,3]HH)(H)3	112.2850	0.000	1	112.2850	0.000	1	112.2850	0.000	1	112.2850	0.000	1	110.7325	6.392	8	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,3]	C	4:4:1:1:	8:4:4:4:	4:1:1:1:	C[3,3]-4:C-4:H-1:H-1:	Nb[6x3]-8:C[3,3]-4:C[3,3]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,3]Nb[6x3]C[3,3]2)(CH3)(H)2	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(CCHH)	C(CC[3,3]HH)(H)3	C(C[3,3]Nb[6x3]C[3,3]2)(CH3)(H)2	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(CCHH){1|C<3>,1|H<1>,2|C<4>}	C(CC[3,3]HH)(H)3	112.5180	0.000	1	112.5180	0.000	1	112.5180	0.000	1	112.5180	0.000	1	110.7325	6.392	8	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,3]	C	4:4:4:4:	3:3:4:4:	4:1:1:1:	C[3,3]-4:C-4:C-4:C-4:	P[3]-3:P[3]-3:C[3,3]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,3]C[3,3]P[3]2)(CH3)3	C[3,3](P[3]C[3,3]C[6])2(C[3,3]P[3]2C)(CC3)	C(CC[3,3]CC)(H)3	C(C[3,3]C[3,3]P[3]2)(CH3)3	C[3,3](P[3]C[3,3]C[6])2(C[3,3]P[3]2C)(CC3){2|H<1>,4|C<4>}	C(CC[3,3]CC)(H)3	110.1762	2.731	6	110.1762	7.458	6	110.1762	7.458	6	110.1762	7.458	6	110.7325	6.392	8	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,3x5]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[3,3x5]-4:C-4:C-4:C-4:	C[3,3x5]-4:P[3,5,5]-3:P[4,3x5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3,3x5]C[3,3x5]P[3,5,5]P[4,3x5])(CH3)3	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[3,5,5]C[3,3x5]Se[5,5])(P[4,3x5]C[4,3x5]Se[4,5])(CC3)	C(CC[3,3x5]CC)(H)3	C(C[3,3x5]C[3,3x5]P[3,5,5]P[4,3x5])(CH3)3	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[3,5,5]C[3,3x5]Se[5,5])(P[4,3x5]C[4,3x5]Se[4,5])(CC3){1|Se<1>,1|C<4>}	C(CC[3,3x5]CC)(H)3	111.3173	2.571	3	111.3173	6.608	3	111.3173	6.608	3	111.3173	6.608	3	111.0690	7.378	6	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,3x5]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[3,3x5]-4:C-4:C-4:C-4:	C[3,3x5]-4:P[4,3x5]-4:P[3,5,5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3,3x5]C[3,3x5]P[3,5,5]P[4,3x5])(CH3)3	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[4,3x5]C[4,3x5]Se[4,5]Se)(P[3,5,5]C[3,3x5]Se[5,5])(CC3)	C(CC[3,3x5]CC)(H)3	C(C[3,3x5]C[3,3x5]P[3,5,5]P[4,3x5])(CH3)3	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[4,3x5]C[4,3x5]Se[4,5]Se)(P[3,5,5]C[3,3x5]Se[5,5])(CC3){1|C<4>}	C(CC[3,3x5]CC)(H)3	110.8207	3.413	3	110.8207	11.651	3	110.8207	11.651	3	110.8207	11.651	3	111.0690	7.378	6	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,4,4]	C	4:4:4:4:	3:3:3:4:	4:1:1:1:	C[3,4,4]-4:C-4:C-4:C-4:	P[3,3,4]-3:P[3,3,4]-3:P[4,4]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3,4,4]P[3,3,4]2P[4,4])(CH3)3	C[3,4,4](P[3,3,4]C[3,4,4]P[3,3,4])2(P[4,4]C[3,4,4]P)(CC3)	C(CC[3,4,4]CC)(H)3	C(C[3,4,4]P[3,3,4]2P[4,4])(CH3)3	C[3,4,4](P[3,3,4]C[3,4,4]P[3,3,4])2(P[4,4]C[3,4,4]P)(CC3){1|C<4>}	C(CC[3,4,4]CC)(H)3	109.3900	0.670	6	109.3900	0.449	6	109.3900	0.449	6	109.3900	0.449	6	109.3900	0.449	6	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,4,5,6]	C	4:4:4:4:	3:3:4:4:	4:1:1:1:	C[3,4,5,6]-4:C-4:C-4:C-4:	P[3,4,4]-3:P[3,4,5,6]-3:P[4,5,5,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,4,5,6]P[3,4,5,6]P[4,5,5,6]P[3,4,4])(CH3)3	C[3,4,5,6](P[3,4,4]C[4,4,5,5]P[3,4,5,6])(P[3,4,5,6]P[4,5,5,6]P[3,4,4])(P[4,5,5,6]C[4,4,5,5]C[5,6]H)(CC3)	C(CC[3,4,5,6]CC)(H)3	C(C[3,4,5,6]P[3,4,5,6]P[4,5,5,6]P[3,4,4])(CH3)3	C[3,4,5,6](P[3,4,4]C[4,4,5,5]P[3,4,5,6])(P[3,4,5,6]P[4,5,5,6]P[3,4,4])(P[4,5,5,6]C[4,4,5,5]C[5,6]H)(CC3){1|C<3>,2|C<4>}	C(CC[3,4,5,6]CC)(H)3	109.5120	0.377	3	109.5120	0.142	3	109.5120	0.142	3	109.5120	0.142	3	109.5120	0.142	3	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,4,6,6]	C	4:4:4:4:	3:3:3:4:	4:1:1:1:	C[3,4,6,6]-4:C-4:C-4:C-4:	P[3,4,5]-3:P[3,5,6,6]-3:P[4,3x6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3,4,6,6]P[3,5,6,6]P[3,4,5]P[4,3x6])(CH3)3	C[3,4,6,6](P[3,4,5]C[4,5,6,6]P[3,5,6,6])(P[3,5,6,6]C[5,3x6]P[3,4,5])(P[4,3x6]C[4,5,6,6]C[6,6])(CC3)	C(CC[3,4,6,6]CC)(H)3	C(C[3,4,6,6]P[3,5,6,6]P[3,4,5]P[4,3x6])(CH3)3	C[3,4,6,6](P[3,4,5]C[4,5,6,6]P[3,5,6,6])(P[3,5,6,6]C[5,3x6]P[3,4,5])(P[4,3x6]C[4,5,6,6]C[6,6])(CC3){1|P<2>,1|P<4>,3|C<4>}	C(CC[3,4,6,6]CC)(H)3	109.8043	0.396	3	109.8043	0.157	3	109.8043	0.157	3	109.8043	0.157	3	109.8043	0.157	3	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5,5,6]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[3,5,5,6]-4:C-4:C-4:C-4:	P[3,5,5]-4:P[3,5,5,6]-3:P[3x5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5,5,6]P[3,5,5,6]P[3,5,5]P[3x5,6])(CH3)3	C[3,5,5,6](P[3,5,5]P[3,5,5,6]P[5,5]Cr)(P[3,5,5,6]C[3x5,6]P[3,5,5])(P[3x5,6]C[4x5]C[5,6])(CC3)	C(CC[3,5,5,6]CC)(H)3	C(C[3,5,5,6]P[3,5,5,6]P[3,5,5]P[3x5,6])(CH3)3	C[3,5,5,6](P[3,5,5]P[3,5,5,6]P[5,5]Cr)(P[3,5,5,6]C[3x5,6]P[3,5,5])(P[3x5,6]C[4x5]C[5,6])(CC3){1|O<1>,1|P<2>,3|C<4>}	C(CC[3,5,5,6]CC)(H)3	110.1970	1.387	3	110.1970	1.923	3	110.1970	1.923	3	110.1970	1.923	3	110.1970	1.923	3	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5,5]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[3,5,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5,5]C[3,5]2C[5,5])(CH3)(H)2	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)2(C[5,5]C[5,6a]2C)(CCHH)	C(CC[3,5,5]HH)(H)3	C(C[3,5,5]C[3,5]2C[5,5])(CH3)(H)2	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)2(C[5,5]C[5,6a]2C)(CCHH){4|C<3>}	C(CC[3,5,5]HH)(H)3	114.8120	0.000	1	114.8120	0.000	1	114.8120	0.000	1	114.8120	0.000	1	114.8120	0.000	1	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5,6,6]	C	4:4:4:4:	3:4:3:4:	4:1:1:1:	C[3,5,6,6]-4:C-4:C-4:C-4:	P[3,5,6,6]-3:P[5,5,6,6]-4:P[3,6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5,6,6]P[3,5,6,6]P[5,5,6,6]P[3,6,6])(CH3)3	C[3,5,6,6](P[3,5,6,6]C[5,5,6,6]P[3,6,6])(P[5,5,6,6]C[5,5,6,6]C[5,6]W)(P[3,6,6]P[3,5,6,6]C[6,6])(CC3)	C(CC[3,5,6,6]CC)(H)3	C(C[3,5,6,6]P[3,5,6,6]P[5,5,6,6]P[3,6,6])(CH3)3	C[3,5,6,6](P[3,5,6,6]C[5,5,6,6]P[3,6,6])(P[5,5,6,6]C[5,5,6,6]C[5,6]W)(P[3,6,6]P[3,5,6,6]C[6,6])(CC3){1|P<2>,1|P<3>,4|C<4>}	C(CC[3,5,6,6]CC)(H)3	110.2193	0.460	3	110.2193	0.212	3	110.2193	0.212	3	110.2193	0.212	3	110.2193	0.212	3	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5,6]	C	4:4:1:1:	4:4:2:4:	4:1:1:1:	C[3,5,6]-4:C-4:H-1:H-1:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:C-4:	C-4:Br-1:H-1:H-1:	C(C[3,5,6]C[3,5,6]C[5,5,6]O[3])(CBrHH)(H)2	C[3,5,6](C[3,5,6]C[5,5,6]O[3]C)(C[5,5,6]C[5,5]C[5,6]H)(O[3]C[3,5,6])(CCHH)	C(CC[3,5,6]HH)(Br)(H)2	C(C[3,5,6]C[3,5,6]C[5,5,6]O[3])(CBrHH)(H)2	C[3,5,6](C[3,5,6]C[5,5,6]O[3]C)(C[5,5,6]C[5,5]C[5,6]H)(O[3]C[3,5,6])(CCHH){1|C<3>,1|C<4>,4|H<1>}	C(CC[3,5,6]HH)(Br)(H)2	112.1920	3.227	5	112.1920	10.415	5	112.1920	10.415	5	112.1920	10.415	5	113.0293	7.611	8	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5,6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CCHH)(H)2	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(CCHH)	C(CC[3,5,6]HH)(CCHH)(H)2	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CCHH)(H)2	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(CCHH){5|C<3>}	C(CC[3,5,6]HH)(CCHH)(H)2	114.3010	0.000	1	114.3010	0.000	1	114.3010	0.000	1	114.3010	0.000	1	113.0293	7.611	8	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5,6]	C	4:4:1:1:	5:4:3:4:	4:1:1:1:	C[3,5,6]-4:C-4:H-1:H-1:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5,6]B[3x3,5]C[3,3,6]C[5,6])(CH3)(H)2	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(CCHH)	C(CC[3,5,6]HH)(H)3	C(C[3,5,6]B[3x3,5]C[3,3,6]C[5,6])(CH3)(H)2	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(CCHH){7|C<3>}	C(CC[3,5,6]HH)(H)3	113.4260	0.000	1	113.4260	0.000	1	113.4260	0.000	1	113.4260	0.000	1	113.0293	7.611	8	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5,6]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C-4:O-2:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CCHH)(OC)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CCHO)	C(CC[3,5,6]HO)(CH3)(H)2	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CCHH)(OC)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CCHO){1|C<3>,4|H<1>}	C(CC[3,5,6]HO)(CH3)(H)2	115.5470	0.000	1	115.5470	0.000	1	115.5470	0.000	1	115.5470	0.000	1	113.0293	7.611	8	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:2:3:4:	4:3:1:1:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(H)2	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH)	C(CC[3,5]HH)(CCH)(H)2	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(H)2	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH){1|C<3>,1|H<1>}	C(CC[3,5]HH)(CCH)(H)2	111.8680	0.872	4	111.8680	0.761	4	111.8680	0.761	4	111.8680	0.761	4	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:2:3:4:	4:4:1:1:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(H)2	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH)	C(CC[3,5]HH)(CCCH)(H)2	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(H)2	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH){1|C<4>,1|H<1>}	C(CC[3,5]HH)(CCCH)(H)2	112.8485	2.469	2	112.8485	6.094	2	112.8485	6.094	2	112.8485	6.094	2	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:4:2:4:	4:4:2:1:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CC[5]HO)(H)2	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(CCHH)	C(C[5]C[5]2C)(CC[3,5]HH)(OH)(H)	C(C[3,5]C[3,5]C[5]O[3])(CC[5]HO)(H)2	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(CCHH){1|C<4>,3|H<1>}	C(C[5]C[5]2C)(CC[3,5]HH)(OH)(H)	113.8020	0.000	1	113.8020	0.000	1	113.8020	0.000	1	113.8020	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:4:2:4:	4:4:3:1:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:C-4:C-3:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CH)(O[3]C[3,5])(CCHH)	C(CC[3,5]HH)(CCHH)(CCC)(H)	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CH)(O[3]C[3,5])(CCHH){1|O<2>,3|H<1>}	C(CC[3,5]HH)(CCHH)(CCC)(H)	116.8005	0.286	2	116.8005	0.082	2	116.7033	0.069	3	116.7033	0.069	3	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:4:2:4:	4:4:3:1:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:C-4:C-3:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CO)(O[3]C[3,5])(CCHH)	C(CC[3,5]HH)(CCHH)(CCC)(H)	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CO)(O[3]C[3,5])(CCHH){4|H<1>}	C(CC[3,5]HH)(CCHH)(CCC)(H)	116.5090	0.000	1	116.5090	0.000	1	116.7033	0.069	3	116.7033	0.069	3	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:4:2:4:	4:4:4:1:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:C-4:C-4:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CH)(O[3]C[3,5])(CCHH)	C(CC[3,5]HH)(CCCO)(CCHH)(H)	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CH)(O[3]C[3,5])(CCHH){4|H<1>}	C(CC[3,5]HH)(CCCO)(CCHH)(H)	110.1880	0.669	4	110.1880	0.447	4	110.1880	0.447	4	112.1433	9.488	6	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:4:2:4:	4:4:4:1:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C[3]-4:C-4:C-4:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CC[3]CH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CH)(O[3]C[3,5])(CCHH)	C(C[3]C[3]O[3]C)(CC[3,5]HH)(CCHH)(H)	C(C[3,5]C[3,5]C[5]O[3])(CC[3]CH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CH)(O[3]C[3,5])(CCHH){4|H<1>}	C(C[3]C[3]O[3]C)(CC[3,5]HH)(CCHH)(H)	116.0540	0.470	2	116.0540	0.220	2	116.0540	0.220	2	112.1433	9.488	6	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:4:3:4:	3:4:1:1:	C[3,5]-4:C-4:H-1:H-1:	C[3,5,6]-4:C[3,6]-4:C[5,6a]-3:C-4:	N[5]-3:C-4:H-1:H-1:	C(C[3,5]C[3,5,6]C[5,6a]C[3,6])(CN[5]HH)(H)2	C[3,5](C[3,5,6]C[3,6]C[6]N[5])(C[3,6]C[3,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CCHH)	C(N[5]C[5,6]C[5])(CC[3,5]HH)(H)2	C(C[3,5]C[3,5,6]C[5,6a]C[3,6])(CN[5]HH)(H)2	C[3,5](C[3,5,6]C[3,6]C[6]N[5])(C[3,6]C[3,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CCHH){2|C<4>,3|C<3>,5|H<1>}	C(N[5]C[5,6]C[5])(CC[3,5]HH)(H)2	120.1070	0.000	1	120.1070	0.000	1	120.1070	0.000	1	120.1070	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(CH3)(H)2	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)	C(CC[3,5]HH)(H)3	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(CH3)(H)2	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	C(CC[3,5]HH)(H)3	113.4585	1.235	2	113.4585	1.526	2	113.4585	1.526	2	113.4585	1.526	2	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(CCHH)	C(CC[3,5]HH)(CCHH)(H)2	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(CCHH){1|C<3>,1|O<1>}	C(CC[3,5]HH)(CCHH)(H)2	113.7370	0.000	1	113.7370	0.000	1	113.7370	0.000	1	113.7370	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:4:4:4:	3:4:1:1:	C[3,5]-4:C-4:H-1:H-1:	C[3]-4:C[3,5]-4:C[5]-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]HH)(H)2	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CCHH)	C(C[6a]C[6a]2)(CC[3,5]HH)(H)2	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]HH)(H)2	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CCHH){2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[3,5]HH)(H)2	111.0580	0.000	1	111.0580	0.000	1	111.0580	0.000	1	111.0580	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[3,5]-4:C-4:H-1:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-4:	C-4:O-2:H-1:H-1:	C(C[3,5]C[3,5,6]C[3,6]C[5])(CHHO)(H)2	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HN)(CCHH)	C(CC[3,5]HH)(OS)(H)2	C(C[3,5]C[3,5,6]C[3,6]C[5])(CHHO)(H)2	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HN)(CCHH){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(CC[3,5]HH)(OS)(H)2	112.7420	0.000	1	112.7420	0.000	1	112.7420	0.000	1	112.7420	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[6]C)(C[5]C[5]CH)(CCHH)	C(CC[3,5]HH)(CC[6]CH)(H)2	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[6]C)(C[5]C[5]CH)(CCHH){1|O<2>,2|C<4>,4|H<1>}	C(CC[3,5]HH)(CC[6]CH)(H)2	111.4360	1.424	2	111.4360	2.028	2	111.4360	2.028	2	112.7982	3.211	4	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3,5]C[3,5]C[5,6]C[3])(CCHH)(H)2	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH)	C(CC[3,5]HH)(CCHH)(H)2	C(C[3,5]C[3,5]C[5,6]C[3])(CCHH)(H)2	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH){1|C<3>,1|O<2>,3|H<1>}	C(CC[3,5]HH)(CCHH)(H)2	114.1605	0.426	2	114.1605	0.182	2	114.1605	0.182	2	112.7982	3.211	4	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:2:1:	4:2:3:4:	4:4:1:1:	C[3,5]-4:C-4:O-2:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[4]-4:C-4:H-1:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CC[4]HH)(OC)(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHO)	C(C[4]C[4]2H)(CC[3,5]HO)(H)2	C(C[3,5]C[3,5]C[5]O[3])(CC[4]HH)(OC)(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHO){1|C<4>,1|H<1>}	C(C[4]C[4]2H)(CC[3,5]HO)(H)2	118.1310	0.000	1	118.1310	0.000	1	118.1310	0.000	1	118.1310	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:2:1:	4:4:2:4:	4:1:1:1:	C[3,5]-4:C-4:O-2:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(OH)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCHO)	C(CC[3,5]HO)(H)3	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(OH)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCHO){1|C<3>,2|C<4>,4|H<1>}	C(CC[3,5]HO)(H)3	113.8040	0.000	1	113.8040	0.000	1	113.8040	0.000	1	113.8040	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:2:1:	4:4:4:4:	4:2:1:1:	C[3,5]-4:C-4:O-2:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:O-2:H-1:H-1:	C(C[3,5]C[3,5]C[3]C[5])(CHHO)(OC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO)	C(CC[3,5]HO)(OC)(H)2	C(C[3,5]C[3,5]C[3]C[5])(CHHO)(OC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO){1|O<1>,2|H<1>}	C(CC[3,5]HO)(OC)(H)2	113.0940	0.000	1	113.0940	0.000	1	113.0940	0.000	1	113.0940	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5,6]-4:O[3]-2:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5,6]C[5]O[3])(CC[3]HH)(CH3)(H)	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(CCCH)	C(CC[3,5]CH)(H)3	C(C[3,5]C[3,5,6]C[5]O[3])(CC[3]HH)(CH3)(H)	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(CCCH){1|C<3>,3|C<4>,3|H<1>}	C(CC[3,5]CH)(H)3	110.3050	0.000	1	110.3050	0.000	1	110.3050	0.000	1	110.3050	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5,6]-4:O[3]-2:C[5]-4:C-4:	C[3]-4:C-4:H-1:H-1:	C(C[3,5]C[3,5,6]C[5]O[3])(CC[3]HH)(CH3)(H)	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(CCCH)	C(C[3]C[3]O[3]H)(CC[3,5]CH)(H)2	C(C[3,5]C[3,5,6]C[5]O[3])(CC[3]HH)(CH3)(H)	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(CCCH){1|C<3>,3|C<4>,3|H<1>}	C(C[3]C[3]O[3]H)(CC[3,5]CH)(H)2	109.1930	0.000	1	109.1930	0.000	1	109.1930	0.000	1	109.1930	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[3,5]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]2O[3])(CC[5]HH)(CH3)(H)	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCCH)	C(CC[3,5]CH)(H)3	C(C[3,5]C[3,5]2O[3])(CC[5]HH)(CH3)(H)	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCCH){1|C<4>,2|H<1>}	C(CC[3,5]CH)(H)3	112.2450	0.000	1	112.2450	0.000	1	112.2450	0.000	1	110.2955	4.144	15	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[3]C[5]O[3])(C[5]C[5]HH)(O[3]C[3,5])(CCCH)	C(CC[3,5]CH)(H)3	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[3]C[5]O[3])(C[5]C[5]HH)(O[3]C[3,5])(CCCH){2|C<4>,2|O<2>,3|H<1>}	C(CC[3,5]CH)(H)3	108.8835	0.654	2	108.8835	0.428	2	110.0351	4.272	13	110.2955	4.144	15	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(CCCH)	C(CC[3,5]CH)(H)3	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(CCCH){1|C<4>,1|O<2>,2|H<1>}	C(CC[3,5]CH)(H)3	109.2350	0.000	1	109.8710	0.218	7	110.0351	4.272	13	110.2955	4.144	15	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(CCCH)	C(CC[3,5]CH)(H)3	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(CCCH){1|C<4>,3|H<1>}	C(CC[3,5]CH)(H)3	109.9770	0.409	6	109.8710	0.218	7	110.0351	4.272	13	110.2955	4.144	15	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HO)(O[3]C[3,5])(CCCH)	C(CC[3,5]CH)(H)3	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HO)(O[3]C[3,5])(CCCH){1|C<4>,3|H<1>}	C(CC[3,5]CH)(H)3	111.5045	0.308	2	111.5045	0.095	2	110.0351	4.272	13	110.2955	4.144	15	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CH3)2(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(CCCH)	C(CC[3,5]CH)(H)3	C(C[3,5]C[3,5]C[5]O[3])(CH3)2(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(CCCH){1|C<3>,1|C<4>,2|H<1>}	C(CC[3,5]CH)(H)3	110.2915	6.492	2	110.2915	42.145	2	110.0351	4.272	13	110.2955	4.144	15	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[3,5]-4:C[6]-4:C-4:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[5,6]O[3])(C[6]C[6]O[6]H)(CH3)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CC[6]CH)	C(CC[3,5]C[6]H)(H)3	C(C[3,5]C[3,5]C[5,6]O[3])(C[6]C[6]O[6]H)(CH3)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CC[6]CH){2|C<4>,2|O<2>,3|H<1>}	C(CC[3,5]C[6]H)(H)3	111.7310	0.000	1	111.7310	0.000	1	111.7310	0.000	1	110.2955	4.144	15	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:2:4:	4:4:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[3,5]-4:O[3]-2:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[3,5]C[3,5]2O[3])(CC[5]HH)(CH3)(H)	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCCH)	C(C[5]C[5]O[5]O)(CC[3,5]CH)(H)2	C(C[3,5]C[3,5]2O[3])(CC[5]HH)(CH3)(H)	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCCH){1|C<4>,2|H<1>}	C(C[5]C[5]O[5]O)(CC[3,5]CH)(H)2	113.6150	0.000	1	113.6150	0.000	1	113.6150	0.000	1	114.5158	0.945	12	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:2:4:	4:4:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[3]C[5]O[3])(C[5]C[5]HH)(O[3]C[3,5])(CCCH)	C(CC[3,5]CH)(CC[3]HH)(H)2	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[3]C[5]O[3])(C[5]C[5]HH)(O[3]C[3,5])(CCCH){2|C<4>,2|O<2>,3|H<1>}	C(CC[3,5]CH)(CC[3]HH)(H)2	115.5220	0.086	2	115.5220	0.007	2	114.5977	0.951	11	114.5158	0.945	12	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:2:4:	4:4:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(CCCH)	C(CC[3,5]CH)(CCHH)(H)2	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(CCCH){1|C<4>,1|O<2>,2|H<1>}	C(CC[3,5]CH)(CCHH)(H)2	114.6990	0.000	1	114.6520	0.850	7	114.5977	0.951	11	114.5158	0.945	12	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:2:4:	4:4:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(CCCH)	C(CC[3,5]CH)(CCHH)(H)2	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(CCCH){1|C<4>,3|H<1>}	C(CC[3,5]CH)(CCHH)(H)2	114.6442	1.010	6	114.6520	0.850	7	114.5977	0.951	11	114.5158	0.945	12	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:2:4:	4:4:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HO)(O[3]C[3,5])(CCCH)	C(CC[3,5]CH)(CCHH)(H)2	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HO)(O[3]C[3,5])(CCCH){1|C<4>,3|H<1>}	C(CC[3,5]CH)(CCHH)(H)2	113.4835	0.429	2	113.4835	0.184	2	114.5977	0.951	11	114.5158	0.945	12	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3,5]C[3,5,6]C[3,6]C[5])(CCCH)(CCHH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH)	C(CC[3,5]CH)(CCHH)(H)2	C(C[3,5]C[3,5,6]C[3,6]C[5])(CCCH)(CCHH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH){4|H<1>,5|C<4>}	C(CC[3,5]CH)(CCHH)(H)2	109.3810	0.000	1	109.3810	0.000	1	109.3810	0.000	1	109.3810	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:3:4:	4:4:4:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[3,5]C[3,5,6]C[3,6]C[5])(CCCH)(CCHH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH)	C(CC[3,5]CH)(CH3)2(H)	C(C[3,5]C[3,5,6]C[3,6]C[5])(CCCH)(CCHH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH){4|H<1>,5|C<4>}	C(CC[3,5]CH)(CH3)2(H)	112.6300	0.000	1	112.6300	0.000	1	112.6300	0.000	1	112.6300	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5,6]C[3]C[5])(CC[5]HH)(CH3)(H)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(CCCH)	C(CC[3,5]CH)(H)3	C(C[3,5]C[3,5,6]C[3]C[5])(CC[5]HH)(CH3)(H)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(CCCH){1|C<3>,2|C<4>,4|H<1>}	C(CC[3,5]CH)(H)3	111.6040	0.000	1	111.6040	0.000	1	111.6040	0.000	1	111.7858	0.592	13	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	C(CC[3,5]CH)(H)3	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|C<3>,1|C<4>,2|H<1>}	C(CC[3,5]CH)(H)3	112.1355	1.371	2	112.1355	1.880	2	111.8009	0.643	12	111.7858	0.592	13	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	C(CC[3,5]CH)(H)3	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|O<1>,2|C<4>}	C(CC[3,5]CH)(H)3	111.4550	1.703	2	111.4550	2.899	2	111.8009	0.643	12	111.7858	0.592	13	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]HH)(CCCH)	C(CC[3,5]CH)(H)3	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]HH)(CCCH){1|H<1>,1|O<2>,2|C<4>}	C(CC[3,5]CH)(H)3	112.1153	0.276	4	112.1153	0.076	4	111.8009	0.643	12	111.7858	0.592	13	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	C(CC[3,5]CH)(H)3	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|C<4>,1|O<2>,2|H<1>}	C(CC[3,5]CH)(H)3	111.4922	0.525	4	111.4922	0.275	4	111.8009	0.643	12	111.7858	0.592	13	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C-4:C-4:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[3,5]C[3,5,6]C[3]C[5])(CC[5]HH)(CH3)(H)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(CCCH)	C(C[5]C[5]O[5]O)(CC[3,5]CH)(H)2	C(C[3,5]C[3,5,6]C[3]C[5])(CC[5]HH)(CH3)(H)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(CCCH){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]O[5]O)(CC[3,5]CH)(H)2	108.1670	0.000	1	108.1670	0.000	1	108.1670	0.000	1	108.1670	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:3:	4:3:3:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:C-3:	C[3,5]-4:C[5,6a]-3:N[3]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	C[3,5](C[3,5]C[6a]N[3]N[5])(C[5,6a]C[5,6a]C[6a])(N[3]C[3,5]H)(CC3)	C(CC[3,5]CC)(H)3	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	C[3,5](C[3,5]C[6a]N[3]N[5])(C[5,6a]C[5,6a]C[6a])(N[3]C[3,5]H)(CC3){1|H<1>,1|S<4>,4|C<3>}	C(CC[3,5]CC)(H)3	107.4090	0.000	1	107.4090	0.000	1	107.4090	0.000	1	107.4090	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:3:	4:3:3:4:	4:4:1:1:	C[3,5]-4:C-4:C-4:C-3:	C[3,5]-4:C[5,6a]-3:N[3]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	C[3,5](C[3,5]C[6a]N[3]N[5])(C[5,6a]C[5,6a]C[6a])(N[3]C[3,5]H)(CC3)	C(CC[3,5]CC)(CF3)(H)2	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	C[3,5](C[3,5]C[6a]N[3]N[5])(C[5,6a]C[5,6a]C[6a])(N[3]C[3,5]H)(CC3){1|H<1>,1|S<4>,4|C<3>}	C(CC[3,5]CC)(CF3)(H)2	111.2070	0.000	1	111.2070	0.000	1	111.2070	0.000	1	111.2070	0.000	1	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:4:	3:3:3:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:C-4:	P[3,5,5]-3:P[3,5]-3:P[4,5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]P[3,5,5]P[3,5]P[4,5])(CH3)3	C[3,5](P[3,5,5]C[5,5]P[3,5])(P[3,5]P[3,5,5]C[5])(P[4,5]P[4,5]C[4])(CC3)	C(CC[3,5]CC)(H)3	C(C[3,5]P[3,5,5]P[3,5]P[4,5])(CH3)3	C[3,5](P[3,5,5]C[5,5]P[3,5])(P[3,5]P[3,5,5]C[5])(P[4,5]P[4,5]C[4])(CC3){1|C<3>,1|P<2>,3|C<4>}	C(CC[3,5]CC)(H)3	110.5952	1.685	6	110.5952	2.838	6	110.5952	2.838	6	110.5952	2.838	6	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:C-4:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CH3)3	C[3,5](C[3,5]C[6a]O[3]O[5])(C[5]C[5]CC)(O[3]C[3,5])(CC3)	C(CC[3,5]CC)(H)3	C(C[3,5]C[3,5]C[5]O[3])(CH3)3	C[3,5](C[3,5]C[6a]O[3]O[5])(C[5]C[5]CC)(O[3]C[3,5])(CC3){2|C<3>,2|H<1>}	C(CC[3,5]CC)(H)3	110.8613	0.464	3	110.8613	0.215	3	110.8613	0.215	3	110.8613	0.215	3	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:C-4:	C[3,5]-4:C[3,5]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]2C[5])(CH3)3	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]H)(CC3)	C(CC[3,5]CC)(H)3	C(C[3,5]C[3,5]2C[5])(CH3)3	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]H)(CC3){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(CC[3,5]CC)(H)3	109.8423	2.102	6	109.8423	4.417	6	109.8423	4.417	6	109.8423	4.417	6	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3,5]-4:C-4:C-4:C-4:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[3]C[5])(CH3)3	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(CC3)	C(CC[3,5]CC)(H)3	C(C[3,5]C[3,5]C[3]C[5])(CH3)3	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(CC3){1|O<1>,2|H<1>,4|C<3>}	C(CC[3,5]CC)(H)3	111.0483	2.284	3	111.0483	5.215	3	111.0483	5.215	3	111.0483	5.215	3	112.0128	6.462	94	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:2:3:4:	4:4:4:1:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[3,6]C[3,6]C[6]O[3])(CCCH)(H)2	C[3,6](C[3,6]C[6]O[3]O)(O[3]C[3,6])(C[6]C[6]O)(CCHH)	C(CC[3,6]HH)(CCHH)(CH3)(H)	C(C[3,6]C[3,6]C[6]O[3])(CCCH)(H)2	C[3,6](C[3,6]C[6]O[3]O)(O[3]C[3,6])(C[6]C[6]O)(CCHH){1|C<3>,1|N<3>,1|O<1>}	C(CC[3,6]HH)(CCHH)(CH3)(H)	117.7765	1.339	2	117.7765	1.792	2	117.7765	1.792	2	117.7765	1.792	2	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3,6]C[3,6]C[6]N[3])(CCHH)(H)2	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CCHH)	C(CC[3,6]HH)(CCHH)(H)2	C(C[3,6]C[3,6]C[6]N[3])(CCHH)(H)2	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CCHH){1|O<2>,2|C<4>,2|H<1>}	C(CC[3,6]HH)(CCHH)(H)2	110.4480	0.000	1	110.4480	0.000	1	110.4480	0.000	1	110.4480	0.000	1	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:4:2:4:	4:1:1:1:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,6]C[3,6]C[6]O[3])(CH3)(H)2	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6]CH)(O[3]C[3,6])(CCHH)	C(CC[3,6]HH)(H)3	C(C[3,6]C[3,6]C[6]O[3])(CH3)(H)2	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6]CH)(O[3]C[3,6])(CCHH){2|C<4>,3|H<1>}	C(CC[3,6]HH)(H)3	111.8230	0.000	1	111.8230	0.000	1	111.8230	0.000	1	111.8230	0.000	1	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:4:2:4:	4:3:2:1:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:C-3:O-2:H-1:	C(C[3,6]C[3,6]C[6]O[3])(CCHO)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CCHH)	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[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CCHH){1|C<4>,4|H<1>}	C(CC[3,6]HH)(CC[6a]O)(OH)(H)	113.2070	0.000	1	113.2070	0.000	1	113.2070	0.000	1	113.2070	0.000	1	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[3,6]C[3,6]C[6]O[3])(CC[6]HH)(H)2	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCHH)	C(C[6]C[6]2C)(CC[3,6]HH)(H)2	C(C[3,6]C[3,6]C[6]O[3])(CC[6]HH)(H)2	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCHH){2|C<4>,3|H<1>}	C(C[6]C[6]2C)(CC[3,6]HH)(H)2	119.4060	0.000	1	119.4060	0.000	1	119.4060	0.000	1	115.7420	10.606	4	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[3,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[3,6]C[3,6]C[5,6]O[3])(CCHH)(H)2	C[3,6](C[5,6]C[5,5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH)	C(CC[3,6]HH)(CCHH)(H)2	C(C[3,6]C[3,6]C[5,6]O[3])(CCHH)(H)2	C[3,6](C[5,6]C[5,5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C(CC[3,6]HH)(CCHH)(H)2	113.3740	0.000	1	113.3740	0.000	1	114.5207	6.959	3	115.7420	10.606	4	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[3,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[3,6]C[3,6]C[5,6]O[3])(CCHH)(H)2	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH)	C(CC[3,6]HH)(CCHH)(H)2	C(C[3,6]C[3,6]C[5,6]O[3])(CCHH)(H)2	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(CC[3,6]HH)(CCHH)(H)2	112.6500	0.000	1	115.0940	11.946	2	114.5207	6.959	3	115.7420	10.606	4	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[3,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[3,6]C[3,6]C[5,6]O[3])(CCHH)(H)2	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH)	C(CC[3,6]HH)(CCHH)(H)2	C(C[3,6]C[3,6]C[5,6]O[3])(CCHH)(H)2	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH){2|O<2>,3|C<4>,3|H<1>}	C(CC[3,6]HH)(CCHH)(H)2	117.5380	0.000	1	115.0940	11.946	2	114.5207	6.959	3	115.7420	10.606	4	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:Cl-1:Cl-1:Cl-1:	C(C[3,6]C[3,6]C[3]C[6])(CCl3)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CCHH)	C(CC[3,6]HH)(Cl)3	C(C[3,6]C[3,6]C[3]C[6])(CCl3)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CCHH){1|C<4>,4|H<1>}	C(CC[3,6]HH)(Cl)3	117.4760	0.000	1	117.4760	0.000	1	117.4760	0.000	1	117.0210	0.414	2	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[3,6]-4:C-4:H-1:H-1:	P[6]-4:C[3,6]-4:C[3]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,6]C[3,6]C[3]P[6])(CH3)(H)2	C[3,6](P[6]C[6,6a]C[6a]2)(C[3,6]C[3]S[6]N)(C[3]C[3,6]CH)(CCHH)	C(CC[3,6]HH)(H)3	C(C[3,6]C[3,6]C[3]P[6])(CH3)(H)2	C[3,6](P[6]C[6,6a]C[6a]2)(C[3,6]C[3]S[6]N)(C[3]C[3,6]CH)(CCHH){6|C<3>}	C(CC[3,6]HH)(H)3	116.5660	0.000	1	116.5660	0.000	1	116.5660	0.000	1	117.0210	0.414	2	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[3,6]-4:C-4:H-1:H-1:	C[3]-4:C[3,6]-4:C[6]-4:C-4:	C-4:O-2:H-1:H-1:	C(C[3,6]C[3,6]C[3]C[6])(CHHO)(H)2	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH)	C(CC[3,6]HH)(OS)(H)2	C(C[3,6]C[3,6]C[3]C[6])(CHHO)(H)2	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH){1|C<4>,2|C<3>,4|H<1>}	C(CC[3,6]HH)(OS)(H)2	114.5685	0.224	2	114.5685	0.050	2	114.5685	0.050	2	114.5685	0.050	2	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[3,6]-4:C-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3,6]C[3,6,6]C[3]C[6])(CCHH)(H)2	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]CH)(CCHH)	C(CC[3,6]HH)(COO)(H)2	C(C[3,6]C[3,6,6]C[3]C[6])(CCHH)(H)2	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]CH)(CCHH){3|C<4>,5|H<1>}	C(CC[3,6]HH)(COO)(H)2	113.6350	0.000	1	113.6350	0.000	1	113.6350	0.000	1	115.7133	5.034	3	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[3,6]-4:C-4:H-1:H-1:	C[3,6,6]-4:C[5,6]-4:C[3]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3,6]C[3,6,6]C[5,6]C[3])(CCHH)(H)2	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[5,6]C[5,6]C[5]H)(C[3]C[3,6,6]HH)(CCHH)	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[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[5,6]C[5,6]C[5]H)(C[3]C[3,6,6]HH)(CCHH){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(CC[3,6]HH)(COO)(H)2	115.4130	0.000	1	115.4130	0.000	1	115.4130	0.000	1	115.7133	5.034	3	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:N-3:H-1:H-1:	C(C[3,6]C[3,6]C[3]C[6])(CHHN)(H)2	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(CCHH)	C(CC[3,6]HH)(NCS)(H)2	C(C[3,6]C[3,6]C[3]C[6])(CHHN)(H)2	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(CCHH){2|C<3>,2|H<1>}	C(CC[3,6]HH)(NCS)(H)2	118.0920	0.000	1	118.0920	0.000	1	118.0920	0.000	1	115.7133	5.034	3	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C-4:O-2:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3,6]C[3,6]C[3]C[6])(CCHH)(OC)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO)	C(CC[3,6]HO)(CH3)(H)2	C(C[3,6]C[3,6]C[3]C[6])(CCHH)(OC)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO){1|C<4>,4|H<1>}	C(CC[3,6]HO)(CH3)(H)2	113.9600	0.000	1	113.9600	0.000	1	113.9600	0.000	1	113.9600	0.000	1	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:4:1:	4:3:2:4:	4:1:1:1:	C[3,6]-4:C-4:C-4:H-1:	C[3,6]-4:C[6]-3:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,6]C[3,6]C[6]O[3])(CH3)2(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[3,6,6]O)(O[3]C[3,6])(CCCH)	C(CC[3,6]CH)(H)3	C(C[3,6]C[3,6]C[6]O[3])(CH3)2(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[3,6,6]O)(O[3]C[3,6])(CCCH){1|H<1>,2|C<4>,2|O<2>}	C(CC[3,6]CH)(H)3	112.3160	0.136	2	112.3160	0.018	2	112.3160	0.018	2	112.3160	0.018	2	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[3,6]-4:C-4:C-4:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,6]C[3,6]2O[3])(CH3)2(H)	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH)	C(CC[3,6]CH)(H)3	C(C[3,6]C[3,6]2O[3])(CH3)2(H)	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH){2|C<4>,2|O<2>,3|H<1>}	C(CC[3,6]CH)(H)3	110.7005	2.242	2	110.7005	5.028	2	110.7005	5.028	2	111.7187	3.242	6	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[3,6]-4:C-4:C-4:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,6]C[3,6]C[6]O[3])(CH3)2(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CCCH)	C(CC[3,6]CH)(H)3	C(C[3,6]C[3,6]C[6]O[3])(CH3)2(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CCCH){1|C<4>,1|N<3>,3|H<1>}	C(CC[3,6]CH)(H)3	112.0540	0.553	2	112.0540	0.306	2	112.0540	0.306	2	111.7187	3.242	6	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[3,6]-4:C-4:C-4:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,6]C[3,6]C[5,6]O[3])(CH3)2(H)	C[3,6](C[5,6]C[3,6,6]C[5]O[5])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH)	C(CC[3,6]CH)(H)3	C(C[3,6]C[3,6]C[5,6]O[3])(CH3)2(H)	C[3,6](C[5,6]C[3,6,6]C[5]O[5])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH){1|S<3>,2|C<4>,3|H<1>,3|O<2>}	C(CC[3,6]CH)(H)3	112.4015	2.765	2	112.4015	7.648	2	112.4015	7.648	2	111.7187	3.242	6	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3,6]-4:C-4:C-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3,6]C[3,6]C[3]C[6])(CH3)2(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CCCH)	C(CC[3,6]CH)(H)3	C(C[3,6]C[3,6]C[3]C[6])(CH3)2(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CCCH){2|C<4>,3|H<1>}	C(CC[3,6]CH)(H)3	111.5465	0.627	2	111.5465	0.393	2	111.5465	0.393	2	111.5465	0.393	2	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:4:4:	3:4:2:4:	4:1:1:1:	C[3,6]-4:C-4:C-4:C-4:	C[6,6]-3:C[3,6]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3,6]C[3,6]C[6,6]O[3])(CH3)3	C[3,6](C[6,6]C[6,6]O[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CC3)	C(CC[3,6]CC)(H)3	C(C[3,6]C[3,6]C[6,6]O[3])(CH3)3	C[3,6](C[6,6]C[6,6]O[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CC3){1|C<3>,1|O<2>,3|C<4>}	C(CC[3,6]CC)(H)3	109.9820	0.602	3	109.9820	0.363	3	109.9820	0.363	3	109.9820	0.363	3	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[3,6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3,6]C[3,6]C[3]C[6])(CH3)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CC3)	C(CC[3,6]CC)(H)3	C(C[3,6]C[3,6]C[3]C[6])(CH3)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CC3){1|C<3>,3|C<4>}	C(CC[3,6]CC)(H)3	110.7547	1.623	3	110.7547	2.634	3	110.7547	2.634	3	110.7547	2.634	3	113.2886	8.293	33	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	3:4:4:1:	4:4:4:1:	4:1:1:1:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C(CC[6a]C[3]H)(H)3	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C(CC[6a]C[3]H)(H)3	113.7320	6.269	2	113.7320	39.303	2	113.7320	39.303	2	113.7320	39.303	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	3:4:4:1:	4:4:4:1:	4:2:1:1:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHO)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C(CC[6a]C[3]H)(OC)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHO)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C(CC[6a]C[3]H)(OC)(H)2	112.8102	1.869	4	112.8102	3.491	4	112.8102	3.491	4	112.8102	3.491	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:S-4:H-1:H-1:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHS)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C(CC[6a]C[3]H)(SC[6a]OO)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHS)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C(CC[6a]C[3]H)(SC[6a]OO)(H)2	107.3210	0.000	1	107.3210	0.000	1	107.3210	0.000	1	107.3210	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	3:4:4:1:	4:4:4:2:	4:4:3:1:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C-4:C-4:N-3:H-1:	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	C(CC[6a]C[3]H)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	C(CC[6a]C[3]H)(CH3)(NCC)(H)	111.0390	0.000	1	111.0390	0.000	1	111.7195	0.926	2	111.7195	0.926	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	3:4:4:1:	4:4:4:2:	4:4:3:1:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C-4:C-4:N-3:H-1:	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	C(CC[6a]C[3]H)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	C(CC[6a]C[3]H)(CH3)(NCC)(H)	112.4000	0.000	1	112.4000	0.000	1	111.7195	0.926	2	111.7195	0.926	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	3:4:4:3:	4:4:4:1:	4:1:1:1:	C[6a]-3:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	C(CC[6a]C[3]C)(H)3	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	C(CC[6a]C[3]C)(H)3	112.1055	0.571	4	112.1055	0.326	4	112.1055	0.326	4	112.1055	0.326	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:2:4:4:	4:2:4:1:	4:1:1:1:	C[3]-4:O-2:C-4:C-4:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(OC[6a])(CH3)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCCO)(H)	C(CC[3]CO)(H)3	C(C[3]C[3]O[3]H)(OC[6a])(CH3)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCCO)(H)	C(CC[3]CO)(H)3	111.5205	3.637	2	111.5205	13.225	2	111.5205	13.225	2	111.5205	13.225	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[3]-4:C[6a]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(CH3)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	C(CC[6a]C[3]H)(H)3	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(CH3)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	C(CC[6a]C[3]H)(H)3	110.7650	0.000	1	110.7650	0.000	1	110.7650	0.000	1	110.7650	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-3:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(CC[3]CH)(H)3	110.8175	1.231	2	110.8175	1.516	2	110.8175	1.516	2	110.8175	1.516	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:3:4:1:	4:4:4:1:	4:4:2:1:	C[3]-4:C-3:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[3]C[3]2H)(CC[5]O)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(CC[3]CH)(CC[5]CH)(OC)(H)	C(C[3]C[3]2H)(CC[5]O)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(CC[3]CH)(CC[5]CH)(OC)(H)	124.7780	0.000	1	124.7780	0.000	1	124.7780	0.000	1	124.7780	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:3:4:1:	4:4:4:2:	4:4:3:1:	C[3]-4:C[6a]-3:C-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-2:	C-4:C-4:N-3:H-1:	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(CCHN)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN)	C(CC[6a]C[3]H)(CH3)(NCC)(H)	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(CCHN)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN){1|O<1>,2|C<4>,2|H<1>}	C(CC[6a]C[3]H)(CH3)(NCC)(H)	111.3240	0.000	1	111.3240	0.000	1	111.3240	0.000	1	111.3240	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:3:4:2:	4:4:2:3:	4:1:1:1:	C[3]-4:C[6a]-3:C-4:N-2:	C[3]-4:C-4:O[3]-2:C-3:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)(CH3)(NP)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	C(CC[6a]C[3]N)(H)3	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)(CH3)(NP)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	C(CC[6a]C[3]N)(H)3	112.1970	0.000	1	112.1970	0.000	1	112.1970	0.000	1	112.1970	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:3:4:2:	4:4:4:1:	4:1:1:1:	C[3]-4:C[6a]-3:C-4:O-2:	C[3,5]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(CH3)(OH)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H)	C(CC[6a]C[3]O)(H)3	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(CH3)(OH)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H){4|C<3>}	C(CC[6a]C[3]O)(H)3	111.3840	0.000	1	111.3840	0.000	1	111.3840	0.000	1	111.3840	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	N[3]-2:N[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]N[3]2H)(CCHH)(H)2	C[3](N[3]N[3])2(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	C(C[3]N[3]2H)(CCHH)(H)2	C[3](N[3]N[3])2(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	114.1380	1.236	2	114.1380	1.528	2	114.1380	1.528	2	114.1380	1.528	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-3:C[3]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]C[5])2(CCHH)2	C(CC[3]HH)(H)3	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]C[5])2(CCHH)2{2|Fe<10>,4|C<4>}	C(CC[3]HH)(H)3	115.2365	0.132	2	115.2365	0.017	2	115.2365	0.017	2	115.2365	0.017	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	3:4:2:4:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3]C[6a]C[3]O[3])(CH3)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CCHH)	C(CC[3]HH)(H)3	C(C[3]C[6a]C[3]O[3])(CH3)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CCHH){2|C<3>,2|H<1>}	C(CC[3]HH)(H)3	116.0910	0.000	1	116.0910	0.000	1	116.0910	0.000	1	116.0910	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	3:4:2:4:	4:2:1:1:	C[3]-4:C-4:H-1:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C-4:O-2:H-1:H-1:	C(C[3]C[6a]C[3]O[3])(CHHO)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CCHH)	C(CC[3]HH)(OC)(H)2	C(C[3]C[6a]C[3]O[3])(CHHO)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CCHH){2|C<3>,2|H<1>}	C(CC[3]HH)(OC)(H)2	113.8723	0.245	3	113.8723	0.060	3	113.8723	0.060	3	113.8723	0.060	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]N[3]H)(CCHH)(H)2	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]N[3]H)(CCHH)(H)2	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H){2|C<3>}	C(CC[3]HH)(CCHH)(H)2	117.0110	0.000	1	117.0110	0.000	1	117.0110	0.000	1	117.0110	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:3:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]O)(CCHH)	C(CC[3]HH)(CC[5]CH)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]O)(CCHH)	C(CC[3]HH)(CC[5]CH)(H)2	114.7850	0.000	1	114.7850	0.000	1	114.7850	0.000	1	114.7850	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CC[5]HH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[5]C[5]2)(CC[3]HH)(H)2	C(C[3]C[3]O[3]H)(CC[5]HH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[5]C[5]2)(CC[3]HH)(H)2	111.2030	0.000	1	111.2030	0.000	1	111.2030	0.000	1	111.2030	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CH3)(H)2	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(H)3	C(C[3]C[3]O[3]H)(CH3)(H)2	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H){1|Br<1>,1|C<3>,1|C<4>}	C(CC[3]HH)(H)3	109.3800	0.443	2	109.3800	0.196	2	110.3745	2.094	4	110.3745	2.094	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CH3)(H)2	C[3](C[3]O[3]CS)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(H)3	C(C[3]C[3]O[3]H)(CH3)(H)2	C[3](C[3]O[3]CS)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(H)3	111.3690	1.459	2	111.3690	2.130	2	110.3745	2.094	4	110.3745	2.094	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:2:4:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:S-2:Si-4:H-1:	C(C[3]C[3]O[3]H)(CSiHS)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(SC[6a])(SiC3)(H)	C(C[3]C[3]O[3]H)(CSiHS)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(SC[6a])(SiC3)(H)	114.4770	0.000	1	114.4770	0.000	1	114.4770	0.000	1	114.4770	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCC)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCC)(H)2	111.7973	1.070	7	111.7973	1.146	7	111.7467	2.610	20	111.7467	2.610	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CC[5]O)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CC[5]O)(H)2	111.9340	0.000	1	111.9340	0.000	1	111.7467	2.610	20	111.7467	2.610	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CC[6]C)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CC[6]C)(H)2	111.4750	0.000	1	111.4750	0.000	1	111.7467	2.610	20	111.7467	2.610	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCH)(H)2	107.2200	0.000	1	107.2200	0.000	1	111.7467	2.610	20	111.7467	2.610	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CNO)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CNO)(H)2	111.9170	0.000	1	111.9170	0.000	1	111.7467	2.610	20	111.7467	2.610	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(COO)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(COO)(H)2	111.6817	0.340	8	111.6817	0.116	8	111.7467	2.610	20	111.7467	2.610	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCO)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCO)(H)2	116.3540	0.000	1	116.3540	0.000	1	111.7467	2.610	20	111.7467	2.610	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:3:2:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCC)(OH)(H)	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCC)(OH)(H)	112.6365	2.963	2	112.6365	8.782	2	112.6365	8.782	2	112.6365	8.782	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:Cl-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(Cl)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CClCH)(H)	C(CC[3]ClH)(CH3)(H)2	C(C[3]C[3]O[3]H)(CCHH)(Cl)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CClCH)(H)	C(CC[3]ClH)(CH3)(H)2	110.9173	0.924	3	110.9173	0.854	3	110.9173	0.854	3	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:Cl-1:H-1:	C(C[3]C[3]O[3]H)(CClCH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CH3)(Cl)(H)	C(C[3]C[3]O[3]H)(CClCH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CH3)(Cl)(H)	113.0820	0.000	1	113.0820	0.000	1	113.0820	0.000	1	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CC[5]CH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCHH)(H){1|O<2>,2|C<4>}	C(CC[3]HH)(CC[5]CH)(H)2	117.2270	0.000	1	117.2270	0.000	1	113.1819	6.007	24	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[3]HH)(CCHH)(H)2	110.3240	0.000	1	110.3240	0.000	1	113.1819	6.007	24	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CC[6]CC)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCHH)(H){1|H<1>,2|C<4>}	C(CC[3]HH)(CC[6]CC)(H)2	115.3397	4.412	4	115.3397	19.468	4	113.1819	6.007	24	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCCH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCCH)(H)2	115.1820	0.000	1	115.1820	0.000	1	113.1819	6.007	24	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CC[4]CN)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CC[4]CN)(H)2	112.2710	0.000	1	112.2710	0.000	1	113.1819	6.007	24	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CBrCH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CBrCH)(H)2	112.6665	0.482	2	112.6665	0.232	2	113.1819	6.007	24	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	112.1502	1.123	10	112.1502	1.262	10	113.1819	6.007	24	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCHO)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCHO)(H)2	112.9545	0.204	2	112.9545	0.042	2	113.1819	6.007	24	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CHHO)(H)2	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CHHO)(H)2	113.6290	2.908	2	113.6290	8.454	2	113.1819	6.007	24	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	111.6576	1.617	26	111.6576	2.614	26	111.9809	4.026	28	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]N[3]H)(CC[3]HH)(H)2	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]N[3]H)(CC[3]HH)(H)2	116.1835	2.304	2	116.1835	5.311	2	111.9809	4.026	28	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CC[5,6]HH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[3]HH)(H)2	C(C[3]C[3]O[3]H)(CC[5,6]HH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[3]HH)(H)2	115.0870	2.164	2	115.0870	4.682	2	115.0870	4.682	2	112.5489	5.141	58	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CH3)(OC)(H)	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	C(CC[3]HH)(CH3)(OC)(H)	117.1860	0.000	1	117.1860	0.000	1	112.8253	16.467	3	112.8253	16.467	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCHO)(OH)(H)	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHH)(H){2|C<3>}	C(CC[3]HH)(CCHO)(OH)(H)	109.1600	0.000	1	109.1600	0.000	1	112.8253	16.467	3	112.8253	16.467	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCCH)(OH)(H)	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCCH)(OH)(H)	112.1300	0.000	1	112.1300	0.000	1	112.8253	16.467	3	112.8253	16.467	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:3:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[3]C[3]O[3]H)(CCCH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCHH)(CCC)(H)	C(C[3]C[3]O[3]H)(CCCH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCHH)(CCC)(H)	110.5220	0.000	1	110.5220	0.000	1	110.5220	0.000	1	110.5220	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3,5]-4:C-4:C-4:H-1:	C(C[3]C[3]O[3]H)(CC[3,5]CH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(C[3,5]C[3,5,6]C[5]O[3])(CC[3]HH)(CH3)(H)	C(C[3]C[3]O[3]H)(CC[3,5]CH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(C[3,5]C[3,5,6]C[5]O[3])(CC[3]HH)(CH3)(H)	113.9630	0.000	1	113.9630	0.000	1	113.9630	0.000	1	113.9630	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:4:2:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[3]C[3]O[3]H)(CCCO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCHO)(CH3)(OC)	C(C[3]C[3]O[3]H)(CCCO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CCHO)(CH3)(OC)	123.3685	0.001	2	123.3685	0.000	2	123.3685	0.000	2	120.7530	20.523	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:4:2:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[6]-4:C-4:C-4:O-2:	C(C[3]C[3]O[3]H)(CC[6]CO)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[6]C[6]O[6]H)(CC[3]HH)(CH3)(OC)	C(C[3]C[3]O[3]H)(CC[6]CO)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[6]C[6]O[6]H)(CC[3]HH)(CH3)(OC)	115.5220	0.000	1	115.5220	0.000	1	115.5220	0.000	1	120.7530	20.523	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:1:	4:4:4:3:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:C-4:C-3:	C(C[3]C[3]O[3]H)(CC3)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CH3)2(CCH)	C(C[3]C[3]O[3]H)(CC3)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(CH3)2(CCH)	112.6950	0.000	1	112.6950	0.000	1	112.6950	0.000	1	112.6950	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:3:	4:4:2:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-3:	C-4:C-4:O-2:H-1:	C(C[3]C[3]O[3]C)(CCHO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	C(CC[3]HH)(CCCH)(OC)(H)	C(C[3]C[3]O[3]C)(CCHO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	C(CC[3]HH)(CCCH)(OC)(H)	113.1065	1.737	2	113.1065	3.018	2	113.1065	3.018	2	113.1065	3.018	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	C(CC[3]HH)(CCH)(H)2	111.1449	1.091	28	111.1449	1.189	28	112.0451	3.009	41	112.0451	3.009	41	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CCC)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CCC)(H)2	114.0205	0.797	2	114.0205	0.635	2	112.0451	3.009	41	112.0451	3.009	41	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CCH)(H)2	113.9433	1.402	9	113.9433	1.965	9	112.0451	3.009	41	112.0451	3.009	41	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	C(CC[3]HH)(CCH)(H)2	114.1320	0.496	2	114.1320	0.246	2	112.0451	3.009	41	112.0451	3.009	41	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:3:2:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-3:O-2:H-1:	C(C[3]C[3]O[3]C)(CCHO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CCH)(OH)(H)	C(C[3]C[3]O[3]C)(CCHO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CCH)(OH)(H)	113.7640	0.000	1	113.7640	0.000	1	113.7640	0.000	1	113.7640	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:O[3]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	119.8962	0.386	5	118.7852	1.926	9	118.7852	1.926	9	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:O[3]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	117.6013	0.461	3	118.7852	1.926	9	118.7852	1.926	9	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:O[3]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3){3|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	116.7820	0.000	1	118.7852	1.926	9	118.7852	1.926	9	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:O[3]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,6]O[3]C)(CCHH)(H)2	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,6]O[3]C)(CCHH)(H)2	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CCHH)(CH3){3|C<4>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	115.0100	4.380	4	115.0100	19.181	4	115.0100	19.181	4	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCCH)(CCHH)	C(CC[3,5]CH)(CC[3]HH)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCCH)(CCHH){1|O<2>,2|C<4>}	C(CC[3,5]CH)(CC[3]HH)(H)2	117.1150	0.380	2	117.1150	0.145	2	113.6228	3.612	21	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(CCHH)	C(CC[3]HH)(CH3)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(CCHH)	C(CC[3]HH)(CH3)(H)2	112.8256	1.399	10	112.8256	1.957	10	113.6228	3.612	21	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CCCH)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CCCH)(H)2	115.4740	0.000	1	115.4740	0.000	1	113.6228	3.612	21	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	113.6102	1.992	6	113.6102	3.967	6	113.6228	3.612	21	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CCHO)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CCHO)(H)2	112.9410	0.000	1	112.9410	0.000	1	113.6228	3.612	21	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CPtCH)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(CC[3]HH)(CPtCH)(H)2	113.5170	0.000	1	113.5170	0.000	1	113.6228	3.612	21	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3)	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	112.8575	0.693	11	112.8575	0.480	11	113.7336	0.984	28	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[3]C[3]2H)(CC[3]HH)(H)2	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[3]C[3]2H)(CC[3]HH)(H)2	113.8030	0.000	1	113.8030	0.000	1	113.7336	0.984	28	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	114.2429	0.638	15	114.2429	0.408	15	113.7336	0.984	28	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CC[5]HO)(CCHH)	C(C[3]C[3]2H)(CC[3]HH)(H)2	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CC[5]HO)(CCHH)	C(C[3]C[3]2H)(CC[3]HH)(H)2	115.6630	0.000	1	115.6630	0.000	1	113.7336	0.984	28	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[4]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[4]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[4]C[4]2H)(CC[3]HH)(H)2	C(C[3]C[3]O[3]C)(CC[4]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[4]C[4]2H)(CC[3]HH)(H)2	112.6890	0.000	1	112.6890	0.000	1	112.6890	0.000	1	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[5]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C(C[3]C[3]O[3]C)(CC[5]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[5]C[5]2H)(CC[3]HH)(H)2	115.5233	2.196	3	115.5233	4.824	3	115.5233	4.824	3	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[6]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[6]C[6]2H)(CC[3]HH)(H)2	C(C[3]C[3]O[3]C)(CC[6]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[6]C[6]2H)(CC[3]HH)(H)2	114.1915	1.456	2	114.1915	2.120	2	114.1915	2.120	2	114.5201	5.806	68	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:2:4:4:	4:4:2:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[3]C[3]O[3]C)(CC[5]HO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	C(C[3]C[3]O[3]C)(CC[5]HO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	119.2475	1.282	2	119.2475	1.643	2	119.2475	1.643	2	119.2475	1.643	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:3:2:4:	4:2:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[6a]-3:O[3]-2:C-4:	C-4:C-2:H-1:H-1:	C(C[3]C[6a]C[3]O[3])(CCHH)(H)2	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CCHH)	C(CC[3]HH)(CN)(H)2	C(C[3]C[6a]C[3]O[3])(CCHH)(H)2	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CCHH){2|H<1>,4|C<3>}	C(CC[3]HH)(CN)(H)2	114.2610	0.000	1	114.2610	0.000	1	114.2610	0.000	1	114.2610	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[3]C[3]N[3]H)(CC[6a]HH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	C(C[6a]C[6a]2)(CC[3]HH)(H)2	C(C[3]C[3]N[3]H)(CC[6a]HH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	C(C[6a]C[6a]2)(CC[3]HH)(H)2	109.1330	0.000	1	109.1330	0.000	1	109.1330	0.000	1	109.1330	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]N[3]H)(CH3)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	C(CC[3]HH)(H)3	C(C[3]C[3]N[3]H)(CH3)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	C(CC[3]HH)(H)3	109.8610	0.000	1	109.8610	0.000	1	109.8610	0.000	1	109.8610	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]N[3]H)(CCHH)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	C(CC[3]HH)(CC[4]C)(H)2	C(C[3]C[3]N[3]H)(CCHH)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	C(CC[3]HH)(CC[4]C)(H)2	110.4090	0.294	2	110.4090	0.087	2	110.4090	0.087	2	110.4090	0.087	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:3:4:1:	4:3:2:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[3]C[3]N[3]H)(CCHO)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]H)(CCHH)(H)	C(CC[3]HH)(CCC)(OC)(H)	C(C[3]C[3]N[3]H)(CCHO)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]H)(CCHH)(H)	C(CC[3]HH)(CCC)(OC)(H)	112.2775	0.636	2	112.2775	0.404	2	112.2775	0.404	2	112.2775	0.404	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,3]-4:N[3]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3,3]N[3]H)(CCHH)(H)2	C[3](C[3,3]C[3,6]N[3,6]N[3])(N[3]C[3,3]N[5])(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,3]N[3]H)(CCHH)(H)2	C[3](C[3,3]C[3,6]N[3,6]N[3])(N[3]C[3,3]N[5])(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	C(CC[3]HH)(CCHH)(H)2	112.4840	0.000	1	112.4840	0.000	1	112.4840	0.000	1	112.6405	7.318	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]N[3]H)(CCHH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]N[3]H)(CCHH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	110.2850	0.000	1	110.2850	0.000	1	110.2850	0.000	1	112.6405	7.318	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[3]C[3]N[3]H)(CC[3]HH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	C(C[3]C[3]N[3]H)(CC[3]HH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	113.8965	3.637	2	113.8965	13.225	2	113.8965	13.225	2	112.6405	7.318	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3]C[3]N[3]C)(CH3)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	C(CC[3]HH)(H)3	C(C[3]C[3]N[3]C)(CH3)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	C(CC[3]HH)(H)3	111.5120	1.176	4	111.5120	1.383	4	111.5715	1.215	6	111.5715	1.215	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3]C[3]N[3]C)(CH3)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)2	C(CC[3]HH)(H)3	C(C[3]C[3]N[3]C)(CH3)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)2	C(CC[3]HH)(H)3	111.6905	1.372	2	111.6905	1.884	2	111.5715	1.215	6	111.5715	1.215	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3]C[6a]C[3]2)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH)	C(CC[3]HH)(CCO)(H)2	C(C[3]C[6a]C[3]2)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH){2|H<1>,4|C<3>}	C(CC[3]HH)(CCO)(H)2	112.7450	0.000	1	112.7450	0.000	1	112.7450	0.000	1	112.7450	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]N[3]C)(CCHH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]N[3]C)(CCHH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	113.1710	3.558	2	113.1710	12.661	2	113.1710	12.661	2	113.1412	4.294	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C[4]-4:C-4:H-1:H-1:	C(C[3]C[3]N[3]C)(CC[4]HH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	C(C[4]C[4]2H)(CC[3]HH)(H)2	C(C[3]C[3]N[3]C)(CC[4]HH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	C(C[4]C[4]2H)(CC[3]HH)(H)2	113.1115	0.467	2	113.1115	0.218	2	113.1115	0.218	2	113.1412	4.294	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:2:4:	3:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:Se-2:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[3]C[3]2Se)(CC[6a]HH)(H)2	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]HH)(SeC[6a])(CCHH)	C(C[6a]C[6a]2)(CC[3]HH)(H)2	C(C[3]C[3]2Se)(CC[6a]HH)(H)2	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]HH)(SeC[6a])(CCHH){2|C<3>,2|O<2>}	C(C[6a]C[6a]2)(CC[3]HH)(H)2	116.2960	0.000	1	116.2960	0.000	1	116.2960	0.000	1	116.2960	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:2:4:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3]C[3]C[6]O[3])(CH3)(H)2	C[3](C[3]O[3]HH)(C[6]C[6]2C)(O[3]C[3])(CCHH)	C(CC[3]HH)(H)3	C(C[3]C[3]C[6]O[3])(CH3)(H)2	C[3](C[3]O[3]HH)(C[6]C[6]2C)(O[3]C[3])(CCHH){2|C<4>,4|H<1>}	C(CC[3]HH)(H)3	117.8990	0.000	1	117.8990	0.000	1	117.8990	0.000	1	117.8990	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C-4:O[3]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CC)(CC[6a]2O)(O[3]C[3])(CCHH)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CC)(CC[6a]2O)(O[3]C[3])(CCHH)	C(CC[3]HH)(CCHH)(H)2	114.7890	0.338	2	114.7890	0.114	2	114.7890	0.114	2	113.7058	2.678	5	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]C[6]O[3])(CCHH)(H)2	C[3](C[3]O[3]HH)(C[6]C[6]2H)(O[3]C[3])(CCHH)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]C[6]O[3])(CCHH)(H)2	C[3](C[3]O[3]HH)(C[6]C[6]2H)(O[3]C[3])(CCHH){3|C<4>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	112.9837	1.829	3	112.9837	3.344	3	112.9837	3.344	3	113.7058	2.678	5	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	C(CC[3]HH)(H)3	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	C(CC[3]HH)(H)3	111.8740	0.000	1	111.8740	0.000	1	111.8740	0.000	1	111.8740	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,5,6,6]2C[6a])(CCHH)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH)	C(CC[3]HH)2(H)2	C(C[3]C[3,5,6,6]2C[6a])(CCHH)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH){2|C<4>,2|H<1>,9|C<3>}	C(CC[3]HH)2(H)2	119.7245	0.282	4	119.7245	0.079	4	115.8984	12.572	10	115.4960	11.292	12	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,5,6,6]2C[6a])(CCHH)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,5,6,6]2C[6a])(CCHH)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH){10|C<3>,2|H<1>}	C(CC[3]HH)(CCHH)(H)2	113.3477	1.750	6	113.3477	3.063	6	115.8984	12.572	10	115.4960	11.292	12	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3,3]-4:N[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,3]C[3]N[5])(CCHH)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,3]C[3]N[5])(CCHH)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(CC[3]HH)(CCHH)(H)2	114.3050	0.000	1	114.3050	0.000	1	114.3050	0.000	1	115.4960	11.292	12	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH){2|C<3>}	C(CC[3]HH)(CCHH)(H)2	112.6630	0.000	1	112.6630	0.000	1	112.6630	0.000	1	115.4960	11.292	12	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	3:4:2:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[3]C[3]2H)(CC[6a]HO)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[3]HH)(OH)(H)	C(C[3]C[3]2H)(CC[6a]HO)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[3]HH)(OH)(H)	112.1400	0.330	2	112.1400	0.109	2	112.1400	0.109	2	112.1400	0.109	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	3:4:4:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-3:C-4:C-4:H-1:	C(C[3]C[3]2H)(CCCH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[5,5]O)(CC[3]HH)(CH3)(H)	C(C[3]C[3]2H)(CCCH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[5,5]O)(CC[3]HH)(CH3)(H)	113.9900	0.000	1	113.9900	0.000	1	119.0384	5.591	8	118.4603	7.900	9	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	3:4:4:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-3:C-4:C-4:H-1:	C(C[3]C[3]2H)(CCCH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	C(C[3]C[3]2H)(CCCH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	119.7596	1.292	7	119.7596	1.669	7	119.0384	5.591	8	118.4603	7.900	9	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	3:4:4:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	N[5]-3:C-4:C-4:H-1:	C(C[3]C[3]2H)(CN[5]CH)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	C(N[5]C[5]2)(CC[3]HH)(CHHO)(H)	C(C[3]C[3]2H)(CN[5]CH)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	C(N[5]C[5]2)(CC[3]HH)(CHHO)(H)	113.8360	0.000	1	113.8360	0.000	1	113.8360	0.000	1	118.4603	7.900	9	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3,6]2H)(CH3)(H)2	C[3](C[3,6]C[3,6]P[6]C)(C[3,6]C[3,6]S[6]N)(CCHH)(H)	C(CC[3]HH)(H)3	C(C[3]C[3,6]2H)(CH3)(H)2	C[3](C[3,6]C[3,6]P[6]C)(C[3,6]C[3,6]S[6]N)(CCHH)(H){4|C<3>}	C(CC[3]HH)(H)3	112.2620	0.000	1	112.2620	0.000	1	112.2620	0.000	1	111.4183	2.191	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CH3)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(H)3	C(C[3]C[3]2H)(CH3)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(H)3	110.1480	0.000	1	110.1480	0.000	1	111.1370	2.812	3	111.4183	2.191	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CH3)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	C(CC[3]HH)(H)3	C(C[3]C[3]2H)(CH3)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	C(CC[3]HH)(H)3	110.1900	0.000	1	110.1900	0.000	1	111.1370	2.812	3	111.4183	2.191	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CH3)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(H)3	C(C[3]C[3]2H)(CH3)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	C(CC[3]HH)(H)3	113.0730	0.000	1	113.0730	0.000	1	111.1370	2.812	3	111.4183	2.191	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[3]C[3]2H)(CHHO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(OC)(H)2	C(C[3]C[3]2H)(CHHO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(OC)(H)2	111.4395	0.979	2	111.4395	0.959	2	112.8192	4.104	6	112.8192	4.104	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[3]C[3]2H)(CHHO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(OC)(H)2	C(C[3]C[3]2H)(CHHO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	C(CC[3]HH)(OC)(H)2	112.6653	1.629	3	112.6653	2.655	3	112.8192	4.104	6	112.8192	4.104	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[3]C[3]2H)(CHHO)(H)2	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(OS)(H)2	C(C[3]C[3]2H)(CHHO)(H)2	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C(CC[3]HH)(OS)(H)2	116.0400	0.000	1	116.0400	0.000	1	112.8192	4.104	6	112.8192	4.104	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H){3|C<4>}	C(CC[3]HH)(CCH)(H)2	113.2730	1.083	2	113.2730	1.174	2	113.9541	1.348	7	113.9541	1.348	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CCC)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CCC)(H)2	114.7258	0.459	4	114.7258	0.211	4	113.9541	1.348	7	113.9541	1.348	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H)	C(CC[3]HH)(CC[6a]C)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H){2|C<3>}	C(CC[3]HH)(CC[6a]C)(H)2	112.2300	0.000	1	112.2300	0.000	1	113.9541	1.348	7	113.9541	1.348	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:3:2:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CCC)(OC)(H)	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CCC)(OC)(H)	115.4520	0.000	1	115.4520	0.000	1	115.8393	0.906	3	115.8393	0.906	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:3:2:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	C(CC[3]HH)(CCC)(OC)(H)	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	C(CC[3]HH)(CCC)(OC)(H)	116.0330	1.260	2	116.0330	1.588	2	115.8393	0.906	3	115.8393	0.906	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:3:4:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:C-4:H-1:	C(C[3]C[3]2H)(CCCH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CC[5]O)(CH3)(H)	C(C[3]C[3]2H)(CCCH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CC[5]O)(CH3)(H)	117.8060	0.000	1	117.8060	0.000	1	117.8060	0.000	1	117.8060	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3,5]2H)(CCHH)(H)2	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,5]2H)(CCHH)(H)2	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[3]HH)(CCHH)(H)2	112.9240	0.445	2	112.9240	0.198	2	113.0360	0.137	3	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3,5]2H)(CCHH)(H)2	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H)	C(CC[6a]HH)(CC[3]HH)(H)2	C(C[3]C[3,5]2H)(CCHH)(H)2	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H){2|C<4>,2|H<1>,3|C<3>}	C(CC[6a]HH)(CC[3]HH)(H)2	113.2600	0.000	1	113.2600	0.000	1	113.0360	0.137	3	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CCCO)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CCCO)(H)2	113.2660	0.158	2	113.2660	0.025	2	112.9419	1.416	18	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(CCCO)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(CCCO)(H)2	110.6535	0.726	2	110.6535	0.527	2	112.9419	1.416	18	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	113.9610	0.000	1	113.9610	0.000	1	112.9419	1.416	18	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(CCHO)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(CCHO)(H)2	113.1750	0.000	1	113.1750	0.000	1	112.9419	1.416	18	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	111.4680	0.000	1	111.4680	0.000	1	112.9419	1.416	18	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	113.1225	0.344	2	113.1225	0.119	2	112.9419	1.416	18	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C(CC[3]HH)(CC[5]CH)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[3]HH)(CC[5]CH)(H)2	112.2120	0.000	1	112.2120	0.000	1	112.9419	1.416	18	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C(CC[3]HH)(CC[5]CO)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C(CC[3]HH)(CC[5]CO)(H)2	113.1205	0.641	4	113.1205	0.411	4	112.9419	1.416	18	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H){1|C<3>,1|N<2>}	C(CC[3]HH)(CCHH)(H)2	114.6640	0.000	1	114.6640	0.000	1	112.9419	1.416	18	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H){1|H<1>,2|C<4>}	C(CC[3]HH)(CCHH)(H)2	114.3085	0.605	2	114.3085	0.366	2	112.9419	1.416	18	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(CHHN)(H)2	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	C(CC[3]HH)(CHHN)(H)2	112.2910	0.000	1	112.2910	0.000	1	112.9419	1.416	18	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CC[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C(C[3]C[3]2H)(CC[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	113.7280	2.059	2	113.7280	4.240	2	113.7280	4.240	2	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CC[5]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[5]C[5]2C)(CC[3]HH)(H)2	C(C[3]C[3]2H)(CC[5]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[5]C[5]2C)(CC[3]HH)(H)2	111.7600	0.448	2	111.7600	0.201	2	111.7600	0.201	2	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CC[6]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[6]C[6]2C)(CC[3]HH)(H)2	C(C[3]C[3]2H)(CC[6]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[6]C[6]2C)(CC[3]HH)(H)2	112.9330	0.000	1	112.9330	0.000	1	111.7250	2.919	2	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CC[6]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[6]C[6]O[6]C)(CC[3]HH)(H)2	C(C[3]C[3]2H)(CC[6]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[6]C[6]O[6]C)(CC[3]HH)(H)2	110.5170	0.000	1	110.5170	0.000	1	111.7250	2.919	2	112.8329	1.477	27	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CCHO)(OC)(H)	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CCHO)(OC)(H)	111.7330	0.491	2	111.7330	0.241	2	112.3777	1.367	3	112.3777	1.367	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(CH3)(OC)(H)	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	C(CC[3]HH)(CH3)(OC)(H)	113.6670	0.000	1	113.6670	0.000	1	112.3777	1.367	3	112.3777	1.367	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	118.6155	0.899	2	118.6155	0.808	2	119.9537	2.298	7	119.9537	2.298	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[5]C[5]2C)(CC[3]HH)(CH3)(H)	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[5]C[5]2C)(CC[3]HH)(CH3)(H)	118.9575	0.251	2	118.9575	0.063	2	119.9537	2.298	7	119.9537	2.298	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C(C[5]C[5,5,6]C[5]H)(CC[3]HH)(CH3)(H)	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,5,6]C[5]H)(CC[3]HH)(CH3)(H)	121.5390	0.000	1	121.5390	0.000	1	119.9537	2.298	7	119.9537	2.298	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C(C[5]C[5,6]C[5]C)(CC[3]HH)(CH3)(H)	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]C)(CC[3]HH)(CH3)(H)	121.4955	0.289	2	121.4955	0.084	2	119.9537	2.298	7	119.9537	2.298	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:4:2:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:C-4:C-2:	C(C[3]C[3]2H)(CC3)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H)	C(CC[3]HH)(CC[5]HH)(CH3)(CN)	C(C[3]C[3]2H)(CC3)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H){1|O<2>,2|C<4>}	C(CC[3]HH)(CC[5]HH)(CH3)(CN)	114.3587	0.461	3	114.3587	0.213	3	114.3587	0.213	3	114.3587	0.213	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[3]C[3]2H)(CC3)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	C(CC[3]HH)4	C(C[3]C[3]2H)(CC3)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	C(CC[3]HH)4	117.1495	0.287	4	117.1495	0.082	4	117.1495	0.082	4	117.1495	0.082	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2O)(CCHH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(OC)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]2O)(CCHH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(OC)	C(CC[3]HH)(CCHH)(H)2	114.3765	2.186	2	114.3765	4.777	2	114.3765	4.777	2	114.3765	4.777	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:3:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[3]C[3,5,6,6]2C)(CH3)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CCHH)(COO)	C(CC[3]HH)(H)3	C(C[3]C[3,5,6,6]2C)(CH3)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CCHH)(COO){8|C<3>}	C(CC[3]HH)(H)3	111.3160	0.000	1	111.3160	0.000	1	111.3160	0.000	1	112.1835	0.355	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:3:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	C(CC[3]HH)(H)3	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	C(CC[3]HH)(H)3	112.2230	0.584	2	112.2230	0.341	2	112.3570	0.218	5	112.1835	0.355	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:3:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	C(CC[3]HH)(H)3	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	C(CC[3]HH)(H)3	112.1580	0.000	1	112.1580	0.000	1	112.3570	0.218	5	112.1835	0.355	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:3:	4:1:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	C(CC[3]HH)(H)3	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	C(CC[3]HH)(H)3	112.5905	0.589	2	112.5905	0.347	2	112.3570	0.218	5	112.1835	0.355	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO){2|C<3>}	C(CC[3]HH)(CCHH)(H)2	117.3360	0.000	1	117.3360	0.000	1	117.3360	0.000	1	117.3360	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[3]C[3]2C)(CHHO)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	C(CC[3]HH)(OS)(H)2	C(C[3]C[3]2C)(CHHO)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	C(CC[3]HH)(OS)(H)2	115.1020	0.000	1	115.1020	0.000	1	115.1020	0.000	1	115.1020	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3]C[3,5]2C)(CCHH)(H)2	C[3](C[3,5]C[3,5]C[5]H)2(CCHH)(CH3)	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3,5]2C)(CCHH)(H)2	C[3](C[3,5]C[3,5]C[5]H)2(CCHH)(CH3){1|C<4>,2|H<1>,2|O<2>}	C(CC[3]HH)(CCH)(H)2	113.6590	0.000	1	113.6590	0.000	1	113.6590	0.000	1	113.1505	0.517	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3)	C(CC[3]HH)(CCH)(H)2	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	C(CC[3]HH)(CCH)(H)2	112.6420	0.000	1	112.6420	0.000	1	112.6420	0.000	1	113.1505	0.517	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,5]C[3]C)(CCHH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]Cl2)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,5]C[3]C)(CCHH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	114.0280	0.000	1	114.0280	0.000	1	114.0280	0.000	1	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[3]C[3,6]2C)(CC[6]HH)(H)2	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3)	C(C[6]C[6,6]C[6]H)(CC[3]HH)(H)2	C(C[3]C[3,6]2C)(CC[6]HH)(H)2	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3){1|O<1>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CC[3]HH)(H)2	119.3880	0.000	1	119.3880	0.000	1	119.3880	0.000	1	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	112.6900	0.912	3	112.7800	0.358	6	112.6718	0.705	39	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	112.9960	0.000	1	112.7800	0.358	6	112.6718	0.705	39	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){3|C<4>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	112.8070	0.239	2	112.7800	0.358	6	112.6718	0.705	39	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	112.3797	0.633	6	112.4850	0.617	25	112.6718	0.705	39	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	112.2891	0.403	8	112.4850	0.617	25	112.6718	0.705	39	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	112.6849	1.042	11	112.4850	0.617	25	112.6718	0.705	39	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	112.1410	0.000	1	113.1743	1.032	8	112.6718	0.705	39	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	113.5890	0.000	1	113.1743	1.032	8	112.6718	0.705	39	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){3|C<4>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	113.2773	1.088	6	113.1743	1.032	8	112.6718	0.705	39	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]CH)(CCHH)(CH3)	C(CC[3]HH)(CC3)(H)2	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]CH)(CCHH)(CH3)	C(CC[3]HH)(CC3)(H)2	113.6605	0.885	2	113.6605	0.783	2	114.6114	2.399	10	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(CCHH)(CH3)	C(CC[3]HH)(CCHH)(H)2	113.8440	0.167	2	113.8440	0.028	2	114.6114	2.399	10	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C(CC[3]HH)(CCCO)(H)2	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C(CC[3]HH)(CCCO)(H)2	116.5370	0.096	2	116.5370	0.009	2	114.6114	2.399	10	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	C(CC[3]HH)(CC3)(H)2	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	C(CC[3]HH)(CC3)(H)2	113.8160	0.608	2	113.8160	0.370	2	114.6114	2.399	10	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	C(CC[3]HH)(CCHH)(H)2	117.2050	0.000	1	117.2050	0.000	1	114.6114	2.399	10	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	C(CC[3]HH)(CH3)(H)2	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	C(CC[3]HH)(CH3)(H)2	113.1940	0.000	1	113.1940	0.000	1	114.6114	2.399	10	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[3]C[3]2C)(CC[5]HH)(H)2	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C(C[5]C[5,6]C[5]O)(CC[3]HH)(H)2	C(C[3]C[3]2C)(CC[5]HH)(H)2	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C(C[5]C[5,6]C[5]O)(CC[3]HH)(H)2	109.4900	0.860	2	109.4900	0.739	2	111.7440	4.788	5	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[3]C[3]2C)(CC[5]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3)	C(C[5]C[5]O[5]C)(CC[3]HH)(H)2	C(C[3]C[3]2C)(CC[5]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3){1|C<3>,2|O<2>}	C(C[5]C[5]O[5]C)(CC[3]HH)(H)2	113.2467	0.860	3	113.2467	0.739	3	111.7440	4.788	5	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2C[6])(CCHH)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]2C[6])(CCHH)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH){3|C<4>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	114.6810	0.000	1	114.6810	0.000	1	114.5920	0.016	2	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2C[6])(CCHH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]2C[6])(CCHH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH){3|C<4>,3|H<1>}	C(CC[3]HH)(CCHH)(H)2	114.5030	0.000	1	114.5030	0.000	1	114.5920	0.016	2	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:N[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2N[6])(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(N[6]C[6]2H)(CCHH)	C(CC[3]HH)(CCHH)(H)2	C(C[3]C[3]2N[6])(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(N[6]C[6]2H)(CCHH){2|C<4>,4|H<1>}	C(CC[3]HH)(CCHH)(H)2	119.8885	2.930	2	119.8885	8.582	2	119.8885	8.582	2	113.3568	4.210	60	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	3:4:4:1:	4:1:1:1:	C[3]-4:C-4:O-2:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]N[3]H)(CH3)(OC)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H)	C(CC[3]HO)(H)3	C(C[3]C[3]N[3]H)(CH3)(OC)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H){2|C<3>}	C(CC[3]HO)(H)3	110.7080	0.000	1	110.7080	0.000	1	110.7080	0.000	1	110.7080	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	3:4:4:4:	4:1:1:1:	C[3]-4:C-4:O-2:H-1:	N[3]-3:C[3]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3]C[3]N[3]C)(CH3)(OH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3)	C(CC[3]HO)(H)3	C(C[3]C[3]N[3]C)(CH3)(OH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3){2|C<3>}	C(CC[3]HO)(H)3	110.8490	0.000	1	110.8490	0.000	1	110.8490	0.000	1	110.8490	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	3:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CC[6a]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C(C[6a]C[6a]2)(CC[3]HO)(H)2	C(C[3]C[3]O[3]H)(CC[6a]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C(C[6a]C[6a]2)(CC[3]HO)(H)2	109.0710	0.000	1	109.0710	0.000	1	109.0710	0.000	1	109.0710	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CH3)(OS)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(H)3	C(C[3]C[3]O[3]H)(CH3)(OS)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H){2|C<3>}	C(CC[3]HO)(H)3	111.2020	0.000	1	111.2020	0.000	1	111.2020	0.000	1	111.2020	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:3:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CC[6]C)(H)2	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CC[6]C)(H)2	113.2130	0.000	1	113.2130	0.000	1	113.2130	0.000	1	113.2130	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3,5]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3,5]O[3]H)(CCHH)(OH)(H)	C[3](C[3,5]C[5]O[3]O[5])(O[3]C[3,5])(CCHO)(H)	C(CC[3]HO)(CCHH)(H)2	C(C[3]C[3,5]O[3]H)(CCHH)(OH)(H)	C[3](C[3,5]C[5]O[3]O[5])(O[3]C[3,5])(CCHO)(H){1|H<1>,2|C<3>}	C(CC[3]HO)(CCHH)(H)2	111.0190	0.000	1	111.0190	0.000	1	111.0190	0.000	1	111.0787	1.446	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CC[5]CH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CC[5]CH)(H)2	112.4970	0.158	2	112.4970	0.025	2	111.0906	1.807	5	111.0787	1.446	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CCHH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CCHH)(H)2	110.7650	0.000	1	110.7650	0.000	1	111.0906	1.807	5	111.0787	1.446	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CH3)(H)2	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H){2|C<3>}	C(CC[3]HO)(CH3)(H)2	109.6950	0.000	1	109.6950	0.000	1	111.0906	1.807	5	111.0787	1.446	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CCHH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CCHH)(H)2	109.9990	0.000	1	109.9990	0.000	1	111.0906	1.807	5	111.0787	1.446	6	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:S[3]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[3]C[3]S[3]H)(CCHO)(OC)(H)	C[3](C[3]C[6a]S[3]C)(S[3]C[3])(CCHO)(H)	C(CC[3]HO)(CCHO)(OC)(H)	C(C[3]C[3]S[3]H)(CCHO)(OC)(H)	C[3](C[3]C[6a]S[3]C)(S[3]C[3])(CCHO)(H){2|C<3>}	C(CC[3]HO)(CCHO)(OC)(H)	112.9130	0.000	1	112.9130	0.000	1	112.9130	0.000	1	112.9130	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:4:3:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[3]C[3]O[3]H)(CCCH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CCHH)(CCC)(H)	C(C[3]C[3]O[3]H)(CCCH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CCHH)(CCC)(H)	112.7480	0.000	1	112.7480	0.000	1	110.4427	3.988	3	110.4427	3.988	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:4:3:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[3]C[3]O[3]H)(CCCH)(OSi)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CHHS)(CCC)(H)	C(C[3]C[3]O[3]H)(CCCH)(OSi)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CHHS)(CCC)(H)	109.2900	0.068	2	109.2900	0.005	2	110.4427	3.988	3	110.4427	3.988	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:4:3:2:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:C-3:O-2:	C(C[3]C[3]O[3]H)(CCCO)(OSi)(H)	C[3](C[3]C[6]O[3]H)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CH3)(CCC)(OH)	C(C[3]C[3]O[3]H)(CCCO)(OSi)(H)	C[3](C[3]C[6]O[3]H)(O[3]C[3])(CCHO)(H){1|C<4>,1|H<1>,1|O<2>}	C(CC[3]HO)(CH3)(CCC)(OH)	113.6810	0.000	1	113.6810	0.000	1	113.6810	0.000	1	113.6810	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:4:4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[3]C[3]O[3]H)(CCCH)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CCCH)(CCHO)(H)	C(C[3]C[3]O[3]H)(CCCH)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CCCH)(CCHO)(H)	112.8970	0.000	1	112.8970	0.000	1	111.5130	3.831	2	111.5130	3.831	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:4:4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[3]C[3]O[3]H)(CCCH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CCCH)(CCHH)(H)	C(C[3]C[3]O[3]H)(CCCH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CCCH)(CCHH)(H)	110.1290	0.000	1	110.1290	0.000	1	111.5130	3.831	2	111.5130	3.831	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:1:	4:4:4:2:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[3]C[3]O[3]H)(CCCO)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CH3)2(OC)	C(C[3]C[3]O[3]H)(CCCO)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CH3)2(OC)	114.6730	0.000	1	114.6730	0.000	1	114.6730	0.000	1	114.6730	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[5]HH)(OC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	C(C[5]C[5]2H)(CC[3]HO)(H)2	C(C[3]C[3]O[3]C)(CC[5]HH)(OC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	C(C[5]C[5]2H)(CC[3]HO)(H)2	113.4410	0.000	1	113.4410	0.000	1	113.0138	2.795	10	113.0138	2.795	10	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	C(C[5]C[5,5]C[5]H)(CC[3]HO)(H)2	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	C(C[5]C[5,5]C[5]H)(CC[3]HO)(H)2	116.4120	0.000	1	116.4120	0.000	1	113.0138	2.795	10	113.0138	2.795	10	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	C(C[5]C[5]2H)(CC[3]HO)(H)2	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	C(C[5]C[5]2H)(CC[3]HO)(H)2	112.5356	1.287	8	112.5356	1.657	8	113.0138	2.795	10	113.0138	2.795	10	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:2:4:4:	4:4:3:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-4:C-3:H-1:	C(C[3]C[3]O[3]C)(CCCH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	C(CC[3]HO)(CHHO)(CCO)(H)	C(C[3]C[3]O[3]C)(CCCH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	C(CC[3]HO)(CHHO)(CCO)(H)	112.8700	0.000	1	112.8700	0.000	1	112.8700	0.000	1	112.8700	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:3:3:4:	4:4:4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:N[3]-3:B[5]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[3]B[5]C[3]N[3])(CCCH)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]N[5])(B[5]O[5]2)(CCHO)	C(CC[3]HO)(CH3)2(H)	C(C[3]B[5]C[3]N[3])(CCCH)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]N[5])(B[5]O[5]2)(CCHO){2|C<4>,4|C<3>}	C(CC[3]HO)(CH3)2(H)	114.7450	0.000	1	114.7450	0.000	1	114.7450	0.000	1	114.7450	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:3:4:1:	3:4:4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C(C[3]C[3]N[3]H)(CC[6a]CH)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	C(C[6a]C[6a]2)(CC[3]HO)(CHHO)(H)	C(C[3]C[3]N[3]H)(CC[6a]CH)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	C(C[6a]C[6a]2)(CC[3]HO)(CHHO)(H)	111.6440	0.000	1	111.6440	0.000	1	111.6440	0.000	1	111.6440	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[3]-4:C-4:N-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]N[3]H)(CH3)(NN)(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	C(CC[3]HN)(H)3	C(C[3]C[3]N[3]H)(CH3)(NN)(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	C(CC[3]HN)(H)3	115.5040	0.000	1	115.5040	0.000	1	115.5040	0.000	1	115.3423	0.047	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]N[3]H)(CH3)(OS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	C(CC[3]HO)(H)3	C(C[3]C[3]N[3]H)(CH3)(OS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	C(CC[3]HO)(H)3	115.2615	0.235	2	115.2615	0.055	2	115.2615	0.055	2	115.3423	0.047	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CC[5]HH)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C(C[5]O[5]2C)(CC[3]HO)(H)2	C(C[3]C[3]2H)(CC[5]HH)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C(C[5]O[5]2C)(CC[3]HO)(H)2	112.3810	0.000	1	112.3810	0.000	1	112.3810	0.000	1	112.3810	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:3:4:1:	4:4:4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[3]C[3]N[3]H)(CCCH)(OC)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	C(CC[3]HO)(CH3)2(H)	C(C[3]C[3]N[3]H)(CCCH)(OC)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	C(CC[3]HO)(CH3)2(H)	113.7060	0.000	1	113.7060	0.000	1	113.7060	0.000	1	113.7060	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:2:4:	4:3:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:S-2:C-4:	C-4:C-3:H-1:H-1:	C(C[3]C[3]2S)(CCHH)(OH)(H)	C[3](C[3]C[3]HH)2(SC[6a])(CCHO)	C(CC[3]HO)(CCO)(H)2	C(C[3]C[3]2S)(CCHH)(OH)(H)	C[3](C[3]C[3]HH)2(SC[6a])(CCHO)	C(CC[3]HO)(CCO)(H)2	110.0575	0.230	2	110.0575	0.053	2	110.0575	0.053	2	110.0575	0.053	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(CC[3]HO)(H)3	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(CC[3]HO)(H)3	112.3083	0.452	3	112.3083	0.204	3	112.3808	0.159	5	112.3808	0.159	5	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H)	C(CC[3]HO)(H)3	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H){2|C<3>}	C(CC[3]HO)(H)3	112.7950	0.000	1	112.7950	0.000	1	112.3808	0.159	5	112.3808	0.159	5	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CH3)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	C(CC[3]HO)(H)3	C(C[3]C[3]2H)(CH3)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	C(CC[3]HO)(H)3	112.1840	0.000	1	112.1840	0.000	1	112.3808	0.159	5	112.3808	0.159	5	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:2:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[3]C[3]2H)(CHHO)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(CC[3]HO)(OH)(H)2	C(C[3]C[3]2H)(CHHO)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(CC[3]HO)(OH)(H)2	109.6140	0.000	2	109.6140	0.000	2	109.6607	0.007	3	109.6607	0.007	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:2:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[3]C[3]2H)(CHHO)(OH)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	C(CC[3]HO)(OC)(H)2	C(C[3]C[3]2H)(CHHO)(OH)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	C(CC[3]HO)(OC)(H)2	109.7540	0.000	1	109.7540	0.000	1	109.6607	0.007	3	109.6607	0.007	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H)	C(CC[3]HO)(COO)(H)2	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H){2|C<3>}	C(CC[3]HO)(COO)(H)2	111.7690	0.000	1	111.7690	0.000	1	111.7690	0.000	1	111.7690	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:3:4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:C-4:H-1:	C(C[3]C[3]2H)(CCCH)(OH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H)	C(CC[3]HO)(CN[5]O)(CH3)(H)	C(C[3]C[3]2H)(CCCH)(OH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H){2|C<3>}	C(CC[3]HO)(CN[5]O)(CH3)(H)	112.8120	0.000	1	112.8120	0.000	1	112.8120	0.000	1	112.8120	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	C(CC[3]HO)(CH3)(H)2	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	C(CC[3]HO)(CH3)(H)2	114.6710	0.000	1	114.6710	0.000	1	112.9990	5.156	5	112.7781	4.098	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	C(CC[3]HO)(CH3)(H)2	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	C(CC[3]HO)(CH3)(H)2	114.0700	0.000	1	114.0700	0.000	1	112.9990	5.156	5	112.7781	4.098	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	C(CC[3]HO)(CH3)(H)2	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	C(CC[3]HO)(CH3)(H)2	115.0490	0.000	1	115.0490	0.000	1	112.9990	5.156	5	112.7781	4.098	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(CC[3]HO)(CCHH)(H)2	C(C[3]C[3]2H)(CCHH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(CC[3]HO)(CCHH)(H)2	109.8980	0.000	1	109.8980	0.000	1	112.9990	5.156	5	112.7781	4.098	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(OP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(CC[3]HO)(CH3)(H)2	C(C[3]C[3]2H)(CCHH)(OP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(CC[3]HO)(CH3)(H)2	111.3070	0.000	1	111.3070	0.000	1	112.9990	5.156	5	112.7781	4.098	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(CC[6]HH)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[6]C[6]O[6]H)(CC[3]HO)(H)2	C(C[3]C[3]2H)(CC[6]HH)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[6]C[6]O[6]H)(CC[3]HO)(H)2	112.2260	1.764	2	112.2260	3.110	2	112.2260	3.110	2	112.7781	4.098	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[3]C[3]2H)(CCCH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(CC[3]HO)(CCHO)(CH3)(H)	C(C[3]C[3]2H)(CCCH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(CC[3]HO)(CCHO)(CH3)(H)	113.0215	0.353	2	113.0215	0.125	2	113.0215	0.125	2	113.0215	0.125	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:2:	4:4:4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C-4:C-4:C-4:H-1:	C(C[3]C[3]2O)(CCCH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	C(CC[3]HO)(CH3)2(H)	C(C[3]C[3]2O)(CCCH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	C(CC[3]HO)(CH3)2(H)	114.1970	0.000	1	114.1970	0.000	1	114.1970	0.000	1	114.1970	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:1:	4:4:4:4:	4:4:4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-4:C-4:H-1:	C(C[3]C[3]2C)(CCCH)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	C(CC[3]HO)(CH3)2(H)	C(C[3]C[3]2C)(CCCH)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	C(CC[3]HO)(CH3)2(H)	114.3380	0.000	1	114.3380	0.000	1	114.3380	0.000	1	114.3380	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:2:	4:4:4:1:	4:4:4:1:	C[3]-4:C-4:C-2:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[3]C[3]2H)(CCCH)(CC)(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H)	C(CC[3]CO)(CH3)2(H)	C(C[3]C[3]2H)(CCCH)(CC)(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H){2|C<3>}	C(CC[3]CO)(CH3)2(H)	111.7140	0.178	2	111.7140	0.032	2	111.7140	0.032	2	111.7140	0.032	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:2:2:	4:4:4:1:	4:4:4:4:	C[3]-4:C-4:C-2:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[3]C[3]2H)(CC3)(CC)(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H)	C(CC[3]CO)(CH3)3	C(C[3]C[3]2H)(CC3)(CC)(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H){2|C<3>}	C(CC[3]CO)(CH3)3	113.3060	0.000	1	113.3060	0.000	1	113.3060	0.000	1	113.3060	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:3:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	109.5200	0.000	1	109.5200	0.000	1	109.5200	0.000	1	111.5243	3.047	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:3:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:N-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CH3)(NCH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCHN)(H)	C(CC[3]HN)(H)3	C(C[3]C[3]O[3]H)(CH3)(NCH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCHN)(H)	C(CC[3]HN)(H)3	112.5265	0.260	2	112.5265	0.067	2	112.5265	0.067	2	111.5243	3.047	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:3:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:N-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(NCC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	C(CC[3]HN)(CCHH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(NCC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	C(CC[3]HN)(CCHH)(H)2	109.6090	1.316	3	109.6090	1.732	3	109.6090	1.732	3	109.6090	1.732	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:3:1:	4:2:4:1:	4:4:4:1:	C[3]-4:C-4:N-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[3]C[3]O[3]H)(CCCH)(NCC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHN)(H)	C(CC[3]HN)(CH3)2(H)	C(C[3]C[3]O[3]H)(CCCH)(NCC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHN)(H)	C(CC[3]HN)(CH3)2(H)	109.9950	0.000	1	109.9950	0.000	1	109.9950	0.000	1	109.9950	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:3:1:	4:3:4:1:	3:4:1:1:	C[3]-4:C-4:N-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[3]C[3]N[3]H)(CC[6a]HH)(NHS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	C(C[6a]C[6a]2)(CC[3]HN)(H)2	C(C[3]C[3]N[3]H)(CC[6a]HH)(NHS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	C(C[6a]C[6a]2)(CC[3]HN)(H)2	113.9305	0.257	2	113.9305	0.066	2	113.9305	0.066	2	113.9305	0.066	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:3:1:	4:3:4:1:	4:3:1:1:	C[3]-4:C-4:N-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]N[3]H)(CCHH)(NHS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	C(CC[3]HN)(CCH)(H)2	C(C[3]C[3]N[3]H)(CCHH)(NHS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	C(CC[3]HN)(CCH)(H)2	111.5860	0.000	1	111.5860	0.000	1	111.5860	0.000	1	111.5860	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:3:1:	4:4:4:1:	3:4:1:1:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	C[3](C[3]C[3]HH)2(CCCH)(H)	C(C[6a]C[6a]2)(CC[3]CH)(H)2	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	C[3](C[3]C[3]HH)2(CCCH)(H)	C(C[6a]C[6a]2)(CC[3]CH)(H)2	111.5870	0.000	2	111.5870	0.000	2	111.5870	0.000	2	111.5870	0.000	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CH3)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]2H)(CH3)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	C(CC[3]CH)(H)3	110.6440	0.000	1	110.6440	0.000	1	110.6440	0.000	1	110.6440	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[3]C[3]2H)(CCCH)(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H)	C(CC[3]CH)(CH3)2(H)	C(C[3]C[3]2H)(CCCH)(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H){2|C<3>}	C(CC[3]CH)(CH3)2(H)	113.0790	0.000	1	113.0790	0.000	1	113.0790	0.000	1	113.0790	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:3:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[3]C[3]2H)(CC3)(CCO)(H)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	C(CC[3]CH)(CCHH)(CH3)2	C(C[3]C[3]2H)(CC3)(CCO)(H)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	C(CC[3]CH)(CCHH)(CH3)2	111.5320	1.013	2	111.5320	1.025	2	112.0162	0.822	4	112.0162	0.822	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:3:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[3]C[3]2H)(CC3)(CCO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	C(CC[3]CH)(CCHH)(CH3)2	C(C[3]C[3]2H)(CC3)(CCO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	C(CC[3]CH)(CCHH)(CH3)2	112.5005	0.709	2	112.5005	0.503	2	112.0162	0.822	4	112.0162	0.822	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:3:1:	4:4:4:3:	3:4:3:1:	C[3]-4:C-4:N-3:H-1:	C[3]-4:C[3]-4:C-4:N-3:	C[6a]-3:C-4:C-3:H-1:	C(C[3]C[3]2N)(CC[6a]CH)(NOO)(H)	C[3](C[3]C[3]HH)2(CCHN)(NOO)	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[3](C[3]C[3]HH)2(CCHN)(NOO)	C(C[6a]C[6a]2)(CC[3]HN)(CC[6a]O)(H)	116.9475	0.165	2	116.9475	0.027	2	116.9475	0.027	2	116.9475	0.027	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3,6]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3,6]O[3]H)(CH3)2(H)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3,6]O[3]H)(CH3)2(H)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(CC[3]CH)(H)3	109.7430	1.312	2	109.7430	1.722	2	109.7430	1.722	2	109.4283	1.182	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CCCH)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]O[3]H)(CCCH)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	108.5200	0.000	1	108.5200	0.000	1	109.6503	0.771	12	109.4283	1.182	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(CH3)(H)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]O[3]H)(CCHH)(CH3)(H)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCCH)(H){1|C<3>,1|C<4>,1|O<2>}	C(CC[3]CH)(H)3	110.2573	0.695	3	110.2573	0.483	3	109.6503	0.771	12	109.4283	1.182	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	110.5550	0.000	1	110.5550	0.000	1	109.6503	0.771	12	109.4283	1.182	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	109.5170	0.000	1	109.5170	0.000	1	109.6503	0.771	12	109.4283	1.182	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CC[3]HO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]O[3]H)(CC[3]HO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	109.1260	0.000	1	109.1260	0.000	1	109.6503	0.771	12	109.4283	1.182	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CH3)2(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]O[3]H)(CH3)2(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCCH)(H){1|C<4>,1|H<1>,1|O<2>}	C(CC[3]CH)(H)3	110.4625	0.282	2	110.4625	0.080	2	109.6503	0.771	12	109.4283	1.182	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CH3)2(H)	C[3](C[3]O[3]SS)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]O[3]H)(CH3)2(H)	C[3](C[3]O[3]SS)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	108.8535	0.643	2	108.8535	0.413	2	109.6503	0.771	12	109.4283	1.182	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CSiHS)(CH3)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]O[3]H)(CSiHS)(CH3)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(H)3	108.6810	0.000	1	108.6810	0.000	1	109.6503	0.771	12	109.4283	1.182	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	P[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]O[3]P[3]H)(CH3)2(H)	C[3](P[3]O[3]CrC)(O[3]P[3])(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]O[3]P[3]H)(CH3)2(H)	C[3](P[3]O[3]CrC)(O[3]P[3])(CCCH)(H)	C(CC[3]CH)(H)3	109.6790	0.423	2	109.6790	0.179	2	109.6790	0.179	2	109.4283	1.182	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[3]-4:C[5]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	C(CC[3]C[5]H)(H)3	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	C(CC[3]C[5]H)(H)3	109.1665	1.795	2	109.1665	3.223	2	109.1665	3.223	2	109.4283	1.182	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[3]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	C(CC[3]C[5]H)(H)3	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	C(CC[3]C[5]H)(H)3	107.7925	1.566	2	107.7925	2.453	2	107.7925	2.453	2	109.4283	1.182	20	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:2:4:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:S-2:Si-4:H-1:	C(C[3]C[3]O[3]H)(CSiHS)(CH3)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(SC[6a])(SiC3)(H)	C(C[3]C[3]O[3]H)(CSiHS)(CH3)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(SC[6a])(SiC3)(H)	113.3470	0.000	1	113.3470	0.000	1	113.3470	0.000	1	113.3470	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:3:2:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(CCC)(OC)(H)	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(CCC)(OC)(H)	109.8880	0.000	1	109.8880	0.000	1	109.8880	0.000	1	109.8880	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(CH3)(H)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(CH3)(H)2	C(C[3]C[3]O[3]H)(CCHH)(CH3)(H)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCCH)(H){1|C<3>,1|C<4>,1|O<2>}	C(CC[3]CH)(CH3)(H)2	110.9590	0.989	3	110.9590	0.979	3	110.9590	0.979	3	110.8312	0.718	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C[3]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6a]S[6]2)(C[3]C[3]O[3]H)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CC[6]CH)(H)	C(CC[3]C[6]H)(CH3)(H)2	C(C[6]C[6a]S[6]2)(C[3]C[3]O[3]H)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CC[6]CH)(H)	C(CC[3]C[6]H)(CH3)(H)2	110.4480	0.000	1	110.4480	0.000	1	110.4480	0.000	1	110.8312	0.718	4	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:4:2:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(CHHO)(OC)(H)	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(CHHO)(OC)(H)	111.5380	0.000	1	111.5380	0.000	1	111.5380	0.000	1	111.5380	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	4:4:4:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[3]C[3]O[3]H)(CCCH)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(CH3)2(H)	C(C[3]C[3]O[3]H)(CCCH)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(CH3)2(H)	112.6720	0.000	1	112.6720	0.000	1	112.6720	0.000	1	112.6720	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:1:	5:4:2:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-5:C-4:O-2:H-1:	C(C[3]C[3]O[3]H)(CC[3]HO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C(C[3]H[3]2HO)(CC[3]CH)(OC)(H)	C(C[3]C[3]O[3]H)(CC[3]HO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C(C[3]H[3]2HO)(CC[3]CH)(OC)(H)	111.5840	0.000	1	111.5840	0.000	1	111.5840	0.000	1	111.5840	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]C)(CH3)2(H)	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCCH)(CCHH)	C(CC[3]CH)(H)3	C(C[3]C[3]O[3]C)(CH3)2(H)	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCCH)(CCHH){1|O<2>,2|C<4>}	C(CC[3]CH)(H)3	111.8585	1.692	4	111.8585	2.863	4	112.3880	3.549	5	112.3880	3.549	5	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]C)(CHHO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(CCCH)	C(CC[3]CH)(H)3	C(C[3]C[3]O[3]C)(CHHO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(CCCH)	C(CC[3]CH)(H)3	114.5060	0.000	1	114.5060	0.000	1	112.3880	3.549	5	112.3880	3.549	5	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:4:	4:2:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[3]C[3]O[3]C)(CHHO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(CCCH)	C(CC[3]CH)(OSi)(H)2	C(C[3]C[3]O[3]C)(CHHO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(CCCH)	C(CC[3]CH)(OSi)(H)2	110.1320	0.000	1	110.1320	0.000	1	110.1320	0.000	1	110.1320	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[3,5]HH)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	C(CC[3]CH)(CCHH)(H)2	C(C[3]C[3]O[3]C)(CC[3,5]HH)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	C(CC[3]CH)(CCHH)(H)2	111.4475	0.931	2	111.4475	0.867	2	111.1375	1.181	6	110.6094	1.275	12	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[5]HH)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	C(CC[3]CH)(CCHH)(H)2	C(C[3]C[3]O[3]C)(CC[5]HH)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	C(CC[3]CH)(CCHH)(H)2	110.9825	1.258	4	110.9825	1.583	4	111.1375	1.181	6	110.6094	1.275	12	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3,5]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[3,5]HH)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	C(C[3,5]C[3,5]C[5]O[3])(CC[3]CH)(H)2	C(C[3]C[3]O[3]C)(CC[3,5]HH)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	C(C[3,5]C[3,5]C[5]O[3])(CC[3]CH)(H)2	109.1190	0.164	2	109.1190	0.027	2	109.1190	0.027	2	110.6094	1.275	12	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[3]C[3]O[3]C)(CC[5]HH)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	C(C[5]C[5]2O)(CC[3]CH)(H)2	C(C[3]C[3]O[3]C)(CC[5]HH)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	C(C[5]C[5]2O)(CC[3]CH)(H)2	110.5625	0.811	4	110.5625	0.657	4	110.5625	0.657	4	110.6094	1.275	12	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3,6,6]-4:N[3,6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3,6,6]N[3,6]H)(CH3)2(H)	C[3](C[3,6,6]C[6,6]N[3,6]C[6])(N[3,6]C[3,6,6]Si[6])(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3,6,6]N[3,6]H)(CH3)2(H)	C[3](C[3,6,6]C[6,6]N[3,6]C[6])(N[3,6]C[3,6,6]Si[6])(CCCH)(H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(CC[3]CH)(H)3	109.8400	1.711	2	109.8400	2.928	2	109.8400	2.928	2	110.0458	1.947	10	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3,6]-4:N[3,6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3,6]N[3,6]H)(CH3)2(H)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3,6]N[3,6]H)(CH3)2(H)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(CC[3]CH)(H)3	109.7987	0.390	4	109.7987	0.152	4	109.7987	0.152	4	110.0458	1.947	10	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]N[3]H)(CH3)2(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]N[3]H)(CH3)2(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCCH)(H)	C(CC[3]CH)(H)3	111.3295	2.983	2	111.3295	8.900	2	110.3957	4.438	4	110.0458	1.947	10	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]N[3]H)(CH3)2(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]N[3]H)(CH3)2(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCCH)(H)	C(CC[3]CH)(H)3	109.4620	0.963	2	109.4620	0.928	2	110.3957	4.438	4	110.0458	1.947	10	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	3:4:4:2:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	C(C[3]C[3]2H)(CC[6a]CO)(CH3)(H)	C[3](C[3]C[3]HH)2(CCCH)(H)	C(C[6a]C[6a]2)(CN[5a]HH)(CC[3]CH)(OH)	C(C[3]C[3]2H)(CC[6a]CO)(CH3)(H)	C[3](C[3]C[3]HH)2(CCCH)(H)	C(C[6a]C[6a]2)(CN[5a]HH)(CC[3]CH)(OH)	113.0025	1.324	2	113.0025	1.754	2	113.0025	1.754	2	113.0025	1.754	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3,5]C[3]H)(CH3)2(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3,5]C[3]H)(CH3)2(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CCCH)(H){1|H<1>,3|C<3>}	C(CC[3]CH)(H)3	109.0210	0.631	2	109.0210	0.398	2	109.0210	0.398	2	110.2366	1.150	14	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:F-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2F)(CH3)2(H)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCCH)(F)	C(CC[3]CH)(H)3	C(C[3]C[3]2F)(CH3)2(H)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCCH)(F)	C(CC[3]CH)(H)3	110.3155	1.791	2	110.3155	3.208	2	110.3155	3.208	2	110.2366	1.150	14	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CCHO)(CH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]2H)(CCHO)(CH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C(CC[3]CH)(H)3	110.4400	0.000	1	110.4400	0.000	1	110.4640	0.873	10	110.2366	1.150	14	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(CC[3]CH)(H)3	109.9820	0.000	1	109.9820	0.000	1	110.4640	0.873	10	110.2366	1.150	14	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H){1|C<3>,2|O<2>}	C(CC[3]CH)(H)3	110.1977	0.585	3	110.1977	0.343	3	110.4640	0.873	10	110.2366	1.150	14	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CC[6a]CO)(CH3)(H)	C[3](C[3]C[3]HH)2(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]2H)(CC[6a]CO)(CH3)(H)	C[3](C[3]C[3]HH)2(CCCH)(H)	C(CC[3]CH)(H)3	110.6205	0.869	2	110.6205	0.755	2	110.4640	0.873	10	110.2366	1.150	14	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CH3)2(H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]2H)(CH3)2(H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	C(CC[3]CH)(H)3	110.4245	2.184	2	110.4245	4.771	2	110.4640	0.873	10	110.2366	1.150	14	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CHHO)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(CC[3]CH)(H)3	C(C[3]C[3]2H)(CHHO)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(CC[3]CH)(H)3	111.5350	0.000	1	111.5350	0.000	1	110.4640	0.873	10	110.2366	1.150	14	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[3]C[3]2H)(CHHO)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(CC[3]CH)(OH)(H)2	C(C[3]C[3]2H)(CHHO)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(CC[3]CH)(OH)(H)2	109.0430	0.000	1	109.0430	0.000	1	109.0430	0.000	1	109.0430	0.000	1	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[3]C[3]2H)(CCHO)(CH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C(CC[3]CH)(CCCH)(OC)(H)	C(C[3]C[3]2H)(CCHO)(CH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C(CC[3]CH)(CCCH)(OC)(H)	110.6250	0.000	1	110.6250	0.000	1	110.6250	0.000	1	111.2092	3.054	5	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(C[5]C[5]O[5]H)(CC[3]CH)(OH)(H)	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(C[5]C[5]O[5]H)(CC[3]CH)(OH)(H)	109.0200	0.000	1	109.0200	0.000	1	111.3552	3.930	4	111.2092	3.054	5	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H)	C(C[5]C[5]O[5]H)(CC[3]CH)(OC)(H)	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H){1|C<3>,2|O<2>}	C(C[5]C[5]O[5]H)(CC[3]CH)(OC)(H)	113.7110	0.000	1	113.7110	0.000	1	111.3552	3.930	4	111.2092	3.054	5	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H)	C(C[5]C[5]O[5]H)(CC[3]CH)(OH)(H)	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H){1|C<3>,2|O<2>}	C(C[5]C[5]O[5]H)(CC[3]CH)(OH)(H)	111.3450	0.887	2	111.3450	0.786	2	111.3552	3.930	4	111.2092	3.054	5	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2C)(CH3)2(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO)	C(CC[3]CH)(H)3	C(C[3]C[3]2C)(CH3)2(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO){2|C<3>}	C(CC[3]CH)(H)3	111.9250	1.526	2	111.9250	2.328	2	111.9250	2.328	2	111.9250	2.328	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3]C[3]2C)(CCHH)2(H)	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	C(CC[3]CH)(COO)(H)2	C(C[3]C[3]2C)(CCHH)2(H)	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	C(CC[3]CH)(COO)(H)2	113.2960	0.000	1	113.2960	0.000	1	112.9460	0.245	2	112.9460	0.245	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3]C[3]2C)(CCHH)2(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	C(CC[3]CH)(COO)(H)2	C(C[3]C[3]2C)(CCHH)2(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	C(CC[3]CH)(COO)(H)2	112.5960	0.000	1	112.5960	0.000	1	112.9460	0.245	2	112.9460	0.245	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2C)(CCHH)2(H)	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	C(CC[3]CH)(CCHH)(H)2	C(C[3]C[3]2C)(CCHH)2(H)	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	C(CC[3]CH)(CCHH)(H)2	111.7710	0.000	1	111.7710	0.000	1	111.3640	0.331	2	111.3640	0.331	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2C)(CCHH)2(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	C(CC[3]CH)(CCHH)(H)2	C(C[3]C[3]2C)(CCHH)2(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	C(CC[3]CH)(CCHH)(H)2	110.9570	0.000	1	110.9570	0.000	1	111.3640	0.331	2	111.3640	0.331	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:2:	4:3:2:4:	4:1:1:1:	C[3]-4:C-4:C-4:O-2:	C[3]-4:C[6a]-3:O[3]-2:C-4:	C-4:F-1:F-1:F-1:	C(C[3]C[6a]C[3]O[3])(CF3)2(OH)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CCCO)	C(CC[3]CO)(F)3	C(C[3]C[6a]C[3]O[3])(CF3)2(OH)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CCCO){2|H<1>,4|C<3>}	C(CC[3]CO)(F)3	111.8660	0.899	2	111.8660	0.809	2	111.8660	0.809	2	111.8660	0.809	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:O-2:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]N[3]H)(CH3)2(OH)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCCO)(H)	C(CC[3]CO)(H)3	C(C[3]C[3]N[3]H)(CH3)2(OH)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCCO)(H){2|C<3>}	C(CC[3]CO)(H)3	112.0600	3.939	2	112.0600	15.512	2	112.0600	15.512	2	112.0600	15.512	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:O-2:	C[3,6]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3,6]C[3]H)(CH3)2(OH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H)	C(CC[3]CO)(H)3	C(C[3]C[3,6]C[3]H)(CH3)2(OH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[3]CO)(H)3	108.3775	1.908	2	108.3775	3.642	2	108.3775	3.642	2	110.4390	6.666	11	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CH3)2(OH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	C(CC[3]CO)(H)3	C(C[3]C[3]2H)(CH3)2(OH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	C(CC[3]CO)(H)3	111.8790	2.648	6	111.8790	7.010	6	111.8790	7.010	6	110.4390	6.666	11	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[3]-4:C[6]-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(C[6]C[6]2H)(CH3)(OH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	C(CC[3]C[6]O)(H)3	C(C[3]C[3]2H)(C[6]C[6]2H)(CH3)(OH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	C(CC[3]C[6]O)(H)3	108.9333	0.339	3	108.9333	0.115	3	108.9333	0.115	3	110.4390	6.666	11	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:2:	4:4:4:3:	4:4:4:1:	C[3]-4:C-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:C-3:	C-4:C-4:C-4:H-1:	C(C[3]C[3]2C)(CCCH)2(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO)	C(CC[3]CO)(CH3)2(H)	C(C[3]C[3]2C)(CCCH)2(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO){2|C<3>}	C(CC[3]CO)(CH3)2(H)	112.0040	1.761	2	112.0040	3.100	2	112.0040	3.100	2	112.0040	3.100	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	C[3]-3:O[3]-2:C-4:Br-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]Br)(CH3)3	C[3](C[3]O[3]C)(O[3]C[3])(CC3)(Br)	C(CC[3]CC)(H)3	C(C[3]C[3]O[3]Br)(CH3)3	C[3](C[3]O[3]C)(O[3]C[3])(CC3)(Br)	C(CC[3]CC)(H)3	109.6017	0.167	3	109.6017	0.028	3	109.6017	0.028	3	109.6017	0.028	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	3:2:4:4:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	N[3]-3:O[3]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3]N[3]O[3]C)(CH3)3	C[3](N[3]O[3]P)(O[3]N[3])(CC3)(CH3)	C(CC[3]CC)(H)3	C(C[3]N[3]O[3]C)(CH3)3	C[3](N[3]O[3]P)(O[3]N[3])(CC3)(CH3)	C(CC[3]CC)(H)3	109.8700	2.391	3	109.8700	5.719	3	109.8700	5.719	3	109.8700	5.719	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	3:3:3:4:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	Si[3]-3:P[3]-3:Si-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3]Si[3]P[3]Si)(CH3)3	C[3](Si[3]C[5]P[3])(P[3]Si[3]Si)(SiC[6a]2)(CC3)	C(CC[3]CC)(H)3	C(C[3]Si[3]P[3]Si)(CH3)3	C[3](Si[3]C[5]P[3])(P[3]Si[3]Si)(SiC[6a]2)(CC3){2|N<3>}	C(CC[3]CC)(H)3	111.9403	0.797	3	111.9403	0.636	3	111.9403	0.636	3	111.9403	0.636	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	P[3,5]-3:P[3,5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]P[3,5]2H)(CH3)3	C[3](P[3,5]P[3,5]C[5])2(CC3)(H)	C(CC[3]CC)(H)3	C(C[3]P[3,5]2H)(CH3)3	C[3](P[3,5]P[3,5]C[5])2(CC3)(H){1|H<1>,1|P<2>,2|C<4>}	C(CC[3]CC)(H)3	109.4900	2.443	3	109.4900	5.967	3	109.4900	5.967	3	109.4900	5.967	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(CH3)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	C(CC[3]CC)(H)3	C(C[3]C[3]O[3]H)(CCHH)(CH3)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	C(CC[3]CC)(H)3	110.0845	2.065	6	110.0845	4.263	6	109.6340	5.023	12	109.5043	6.821	18	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CH3)3	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	C(CC[3]CC)(H)3	C(C[3]C[3]O[3]H)(CH3)3	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	C(CC[3]CC)(H)3	109.1835	2.510	6	109.1835	6.301	6	109.6340	5.023	12	109.5043	6.821	18	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	P[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]O[3]P[3]H)(CH3)3	C[3](P[3]C[5]O[3]Cr)(O[3]P[3])(CC3)(H)	C(CC[3]CC)(H)3	C(C[3]O[3]P[3]H)(CH3)3	C[3](P[3]C[5]O[3]Cr)(O[3]P[3])(CC3)(H){1|C<4>,2|C<3>}	C(CC[3]CC)(H)3	109.4450	3.494	3	109.4450	12.206	3	109.2448	12.021	6	109.5043	6.821	18	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	P[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]O[3]P[3]H)(CH3)3	C[3](P[3]O[3]MoC)(O[3]P[3])(CC3)(H)	C(CC[3]CC)(H)3	C(C[3]O[3]P[3]H)(CH3)3	C[3](P[3]O[3]MoC)(O[3]P[3])(CC3)(H)	C(CC[3]CC)(H)3	109.0447	4.210	3	109.0447	17.727	3	109.2448	12.021	6	109.5043	6.821	18	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:2:4:1:	4:3:1:1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(CH3)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	C(CC[3]CC)(CCH)(H)2	C(C[3]C[3]O[3]H)(CCHH)(CH3)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	C(CC[3]CC)(CCH)(H)2	107.6653	0.298	3	107.6653	0.089	3	107.6653	0.089	3	107.6653	0.089	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:C[6a]-3:N[3]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3]C[6a]C[3]N[3])(CCHH)(CHHO)(CH3)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(CC3)	C(CC[3]CC)(H)3	C(C[3]C[6a]C[3]N[3])(CCHH)(CHHO)(CH3)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(CC3){1|H<1>,1|N<3>,4|C<3>}	C(CC[3]CC)(H)3	110.4765	4.522	2	110.4765	20.448	2	110.4765	20.448	2	110.4765	20.448	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:3:3:4:	4:2:1:1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:C[6a]-3:N[3]-3:C-4:	C-4:O-2:H-1:H-1:	C(C[3]C[6a]C[3]N[3])(CCHH)(CHHO)(CH3)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(CC3)	C(CC[3]CC)(OH)(H)2	C(C[3]C[6a]C[3]N[3])(CCHH)(CHHO)(CH3)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(CC3){1|H<1>,1|N<3>,4|C<3>}	C(CC[3]CC)(OH)(H)2	109.2845	1.580	2	109.2845	2.498	2	109.2845	2.498	2	109.2845	2.498	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:3:3:4:	4:4:1:1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:C[6a]-3:N[3]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3]C[6a]C[3]N[3])(CCHH)(CHHO)(CH3)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(CC3)	C(CC[3]CC)(CF3)(H)2	C(C[3]C[6a]C[3]N[3])(CCHH)(CHHO)(CH3)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(CC3){1|H<1>,1|N<3>,4|C<3>}	C(CC[3]CC)(CF3)(H)2	110.8940	1.676	2	110.8940	2.808	2	110.8940	2.808	2	110.8940	2.808	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	P[3]-4:P[3]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]P[3]2H)(CH3)3	C[3](P[3]P[3]CC)(P[3]P[3]C)(CC3)(H)	C(CC[3]CC)(H)3	C(C[3]P[3]2H)(CH3)3	C[3](P[3]P[3]CC)(P[3]P[3]C)(CC3)(H)	C(CC[3]CC)(H)3	109.2327	3.729	3	109.2327	13.906	3	109.2327	13.906	3	109.2327	13.906	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(CHHN)(CH3)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H)	C(CC[3]CC)(H)3	C(C[3]C[3]2H)(CHHN)(CH3)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H){2|C<3>}	C(CC[3]CC)(H)3	110.7875	4.316	4	110.7875	18.625	4	110.7875	18.625	4	110.1917	12.138	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	P[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3,5]P[3,5]H)(CH3)3	C[3](P[3,5]C[5,6a]C[3,5]Au)(C[3,5]P[3,5]C[5]H)(CC3)(H)	C(CC[3]CC)(H)3	C(C[3]C[3,5]P[3,5]H)(CH3)3	C[3](P[3,5]C[5,6a]C[3,5]Au)(C[3,5]P[3,5]C[5]H)(CC3)(H){2|C<3>,2|C<4>}	C(CC[3]CC)(H)3	109.3973	2.612	3	109.3973	6.820	3	109.3973	6.820	3	110.1917	12.138	7	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[3]C[3]2H)(CHHN)(CH3)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H)	C(CC[3]CC)(NHS)(H)2	C(C[3]C[3]2H)(CHHN)(CH3)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H){2|C<3>}	C(CC[3]CC)(NHS)(H)2	108.9940	0.236	2	108.9940	0.056	2	108.9940	0.056	2	108.9940	0.056	2	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2N)(CH3)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	C(CC[3]CC)(H)3	C(C[3]C[3]2N)(CH3)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	C(CC[3]CC)(H)3	111.0490	1.814	3	111.0490	3.291	3	111.0490	3.291	3	111.0490	3.291	3	112.5913	7.970	673	112.4166	7.907	863
490	486	490	0:SP3_SP3_SP3	C	C[3]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3]-4:C-4:C-4:C-4:	C[3]-4:C[3]-4:Si-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2Si)(CH3)3	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	C(CC[3]CC)(H)3	C(C[3]C[3]2Si)(CH3)3	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	C(CC[3]CC)(H)3	111.0440	4.115	3	111.0440	16.935	3	111.0440	16.935	3	111.0440	16.935	3	112.5913	7.970	673	112.4166	7.907	863
490	486	542	0:SP3_SP3_SP3	C	C[3]	N[5]	4:3:1:1:	4:2:4:1:	4:3:4:	C[3]-4:N[5]-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C(C[3]C[3]O[3]H)(N[5]C[5]2)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CN[5]HH)(H)	N[5](C[5]C[5]2H)(C[5]O[5]O)(CC[3]HH)	C(C[3]C[3]O[3]H)(N[5]C[5]2)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CN[5]HH)(H){1|C<4>,1|H<1>,1|O<2>}	N[5](C[5]C[5]2H)(C[5]O[5]O)(CC[3]HH){1|C<4>,1|O<2>,3|H<1>}	115.2950	0.000	1	115.2950	0.000	1	115.2950	0.000	1	115.2950	0.000	1	113.2532	14.072	5	113.2532	14.072	5
490	486	542	0:SP3_SP3_SP3	C	C[3]	N[5]	4:3:1:1:	4:2:4:1:	4:4:4:	C[3]-4:N[5]-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[5]-4:S[5]-4:C-4:	C(C[3]C[3]O[3]H)(N[5]C[5]S[5])(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]HH)(H)	N[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[3]HH)	C(C[3]C[3]O[3]H)(N[5]C[5]S[5])(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]HH)(H)	N[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[3]HH){1|C<4>,3|H<1>}	118.9310	0.000	1	118.9310	0.000	1	118.9310	0.000	1	118.9310	0.000	1	113.2532	14.072	5	113.2532	14.072	5
490	486	542	0:SP3_SP3_SP3	C	C[3]	N[5]	4:3:1:1:	4:4:4:1:	4:4:4:	C[3]-4:N[5]-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:	C(C[3]C[3]2H)(N[5]C[5]2)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[3]HH)	C(C[3]C[3]2H)(N[5]C[5]2)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[3]HH){4|H<1>}	110.6800	0.098	3	110.6800	0.010	3	110.6800	0.010	3	110.6800	0.010	3	113.2532	14.072	5	113.2532	14.072	5
490	486	610	0:SP3_SP3_SP3	C	C[3]	B	4:4:1:1:	4:4:4:1:	3:3:3:4:	C[3]-4:B-4:H-1:H-1:	P[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]P[3]H)(BC[6a]3)(H)2	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H)	B(C[6a]C[6a]2)3(CC[3]HH)	C(C[3]C[3]P[3]H)(BC[6a]3)(H)2	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H){4|C<3>}	B(C[6a]C[6a]2)3(CC[3]HH)	113.6160	0.000	1	113.6160	0.000	1	113.6160	0.000	1	113.6160	0.000	1	113.6160	0.000	1	113.6160	0.000	1
490	486	643	0:SP3_SP2_SP3	C	C[3,3,5,6]	C[6a]	4:3:1:1:	6:5:4:4:	4:3:3:	C[3,3,5,6]-4:C[6a]-3:H-1:H-1:	B[5x3,5,6]-6:B[3x3,5,5,6,6]-5:B[3,3,5,6]-4:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[3,3,5,6]B[3x3,5,5,6,6]B[3,3,5,6]B[5x3,5,6])(C[6a]C[6a]2)(H)2	C[3,3,5,6](B[5x3,5,6]B[3x3,5,5,6,6]B[4x3,3x5,3x6]B[5x3,5,5,6]B[3,3,5,6]H)(B[3x3,5,5,6,6]B[4x3,3x5,3x6]B[5x3,5,5,6]B[5x3,5,6]H)(B[3,3,5,6]B[4x3,3x5,3x6]B[5x3,5,6]H)(CC[6a]HH)	C[6a](CC[3,3,5,6]HH)(C[6a]C[6a]2)(C[6a]C[6a]H)	C(C[3,3,5,6]B[3x3,5,5,6,6]B[3,3,5,6]B[5x3,5,6])(C[6a]C[6a]2)(H)2	C[3,3,5,6](B[5x3,5,6]B[3x3,5,5,6,6]B[4x3,3x5,3x6]B[5x3,5,5,6]B[3,3,5,6]H)(B[3x3,5,5,6,6]B[4x3,3x5,3x6]B[5x3,5,5,6]B[5x3,5,6]H)(B[3,3,5,6]B[4x3,3x5,3x6]B[5x3,5,6]H)(CC[6a]HH){1|B<4>,1|B<5>,2|B<6>,3|H<1>}	C[6a](CC[3,3,5,6]HH)(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,3|C<3>}	109.6645	1.651	2	109.6645	2.726	2	109.6645	2.726	2	109.6645	2.726	2	109.6645	2.726	2	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3,4,3x6]	C[6a]	4:3:1:1:	6:5:4:4:	3:4:3:	C[3,4,3x6]-4:C[6a]-3:H-1:H-1:	B[4x3,4,5,5,8x6]-6:B[3x3,5,6x6]-5:C[3,4,3x6]-4:C-4:	C[6a,6a]-3:C-4:C[6a]-3:	C(C[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]C[3,4,3x6])(C[6a]C[6a,6a]C[6a])(H)2	C[3,4,3x6](B[4x3,4,5,5,8x6]B[4x3,4,5,5,8x6]B[5x3,3x5,4x6]B[5x3,5,5,5x6]B[3x3,5,6x6]H)(B[3x3,5,6x6]B[4x3,4,5,5,8x6]B[4x3,5,5,8x6]B[5x3,5,5,5x6]H)(C[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]C)(CC[6a]HH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(CC[3,4,3x6]HH)(C[6a]C[6a]H)	C(C[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]C[3,4,3x6])(C[6a]C[6a,6a]C[6a])(H)2	C[3,4,3x6](B[4x3,4,5,5,8x6]B[4x3,4,5,5,8x6]B[5x3,3x5,4x6]B[5x3,5,5,5x6]B[3x3,5,6x6]H)(B[3x3,5,6x6]B[4x3,4,5,5,8x6]B[4x3,5,5,8x6]B[5x3,5,5,5x6]H)(C[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]C)(CC[6a]HH){1|H<2>,3|B<6>,5|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(CC[3,4,3x6]HH)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	112.0065	2.007	2	112.0065	4.030	2	112.0065	4.030	2	112.0065	4.030	2	112.8290	4.044	3	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3,4,3x6]	C[6a]	4:3:1:1:	6:5:4:4:	4:3:3:	C[3,4,3x6]-4:C[6a]-3:H-1:H-1:	B[4x3,4,5,5,8x6]-6:B[3x3,5,6x6]-5:B[3,4,3x6]-4:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]B[3,4,3x6])(C[6a]C[6a]2)(H)2	C[3,4,3x6](B[4x3,4,5,5,8x6]B[4x3,4,5,5,8x6]B[5x3,3x5,4x6]B[5x3,5,5,5x6]B[3x3,5,6x6]H)(B[3x3,5,6x6]B[4x3,4,5,5,8x6]B[5x3,5,5,5x6]C[3x3,5,5,8x6]H)(B[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]H)(CC[6a]HH)	C[6a](CC[3,4,3x6]HH)(C[6a]C[6a]H)2	C(C[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]B[3,4,3x6])(C[6a]C[6a]2)(H)2	C[3,4,3x6](B[4x3,4,5,5,8x6]B[4x3,4,5,5,8x6]B[5x3,3x5,4x6]B[5x3,5,5,5x6]B[3x3,5,6x6]H)(B[3x3,5,6x6]B[4x3,4,5,5,8x6]B[5x3,5,5,5x6]C[3x3,5,5,8x6]H)(B[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]H)(CC[6a]HH){1|B<5>,1|C<4>,2|B<6>,4|H<1>}	C[6a](CC[3,4,3x6]HH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	114.4740	0.000	1	114.4740	0.000	1	114.4740	0.000	1	114.4740	0.000	1	112.8290	4.044	3	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3,5]	C[6a]	4:3:1:1:	3:4:4:4:	3:3:4:	C[3,5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[3,5]C[5,6a]C[3,5]C[3])(C[6a]C[6a]2)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]N[5]H)(C[3]C[3,5]CC)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[3,5]HH)	C(C[3,5]C[5,6a]C[3,5]C[3])(C[6a]C[6a]2)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]N[5]H)(C[3]C[3,5]CC)(CC[6a]HH){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3,5]HH){1|C<3>,2|H<1>}	116.0190	0.000	1	116.0190	0.000	1	116.0190	0.000	1	116.0190	0.000	1	113.7265	10.511	2	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3,5]	C[6a]	4:3:2:1:	4:3:2:4:	3:3:4:	C[3,5]-4:C[6a]-3:O-2:H-1:	C[3,5]-4:C[5]-3:O[3]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[3,5]C[3,5]C[5]O[3])(C[6a]C[6a]2)(OH)(H)	C[3,5](C[3,5]C[5,5,6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,5])(CC[6a]HO)	C[6a](C[6a]C[6a]H)2(CC[3,5]HO)	C(C[3,5]C[3,5]C[5]O[3])(C[6a]C[6a]2)(OH)(H)	C[3,5](C[3,5]C[5,5,6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,5])(CC[6a]HO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3,5]HO){1|C<3>,2|H<1>}	111.4340	0.000	1	111.4340	0.000	1	111.4340	0.000	1	111.4340	0.000	1	113.7265	10.511	2	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:3:4:2:	4:4:4:1:	4:3:3:	C[6a]-3:C[6a]-3:C[3]-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[3]C[3]2H)(OH)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[3]C[3]2H)(OH)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.4145	1.830	4	110.4145	3.350	4	110.4120	3.491	6	110.4120	3.491	6	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:3:4:2:	4:4:4:1:	4:3:3:	C[6a]-3:C[6a]-3:C[3]-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[3]C[3]2H)(OH)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H)	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[3]C[3]2H)(OH)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H){1|H<1>,2|S<2>}	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.4070	2.721	2	110.4070	7.404	2	110.4120	3.491	6	110.4120	3.491	6	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:1:1:	4:4:2:1:	3:2:4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(H)	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(CC[3]HH)	C(C[6a]C[6a]O[6a])(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(H)	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(CC[3]HH){1|O<1>,2|C<3>}	111.3400	0.000	1	111.3400	0.000	1	111.3400	0.000	1	111.3400	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH)	C[6a](C[6a]C[6a]H)2(CC[3]HH)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HH){1|C<3>,2|H<1>}	112.5590	0.000	1	112.5590	0.000	1	113.4830	1.626	12	113.4830	1.626	12	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO)	C[6a](C[6a]C[6a]H)2(CC[3]HH)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HH){1|C<3>,2|H<1>}	115.1550	0.000	1	115.1550	0.000	1	113.4830	1.626	12	113.4830	1.626	12	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[3]HH)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HH){1|C<3>,2|H<1>}	112.5062	0.616	6	112.5062	0.379	6	113.4830	1.626	12	113.4830	1.626	12	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[3]HH)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HH){1|C<3>,2|H<1>}	114.8850	0.000	1	114.8850	0.000	1	113.4830	1.626	12	113.4830	1.626	12	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO)	C[6a](C[6a]C[6a]H)2(CC[3]HH)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HH){1|C<3>,2|H<1>}	114.7285	0.235	2	114.7285	0.055	2	113.4830	1.626	12	113.4830	1.626	12	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[3]HH)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HH){1|C<3>,2|H<1>}	114.7030	0.000	1	114.7030	0.000	1	113.4830	1.626	12	113.4830	1.626	12	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	C[6a](C[6a]C[6a]H)2(CC[3]HH)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	C[6a](C[6a]C[6a]H)2(CC[3]HH){1|C<3>,2|H<1>}	115.4860	0.000	1	115.4860	0.000	1	115.0527	6.598	3	115.0527	6.598	3	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[3]CP)(C[3]C[3]HH)(CC[6a]HH)2	C[6a](C[6a]C[6a]H)2(CC[3]HH)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[3]CP)(C[3]C[3]HH)(CC[6a]HH)2	C[6a](C[6a]C[6a]H)2(CC[3]HH){1|C<3>,2|H<1>}	114.8360	3.594	2	114.8360	12.913	2	115.0527	6.598	3	115.0527	6.598	3	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:2:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]N)(CC[3]HO)	C(C[6a]C[6a]2)(C[3]C[3]2C)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]N)(CC[3]HO){1|C<3>,1|H<1>,1|O<2>}	114.0330	0.000	1	114.0330	0.000	1	114.0330	0.000	1	114.0330	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(OC)(H)	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(CC[3]HO)	C(C[6a]C[6a]2)(C[3]C[3]2H)(OC)(H)	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(CC[3]HO){1|H<1>,1|O<2>,3|C<3>}	116.2450	0.000	1	116.2450	0.000	1	112.8760	8.661	3	112.8760	8.661	3	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO)	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO){1|C<3>,2|H<1>}	110.8060	0.000	1	110.8060	0.000	1	112.8760	8.661	3	112.8760	8.661	3	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO)	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H){1|C<4>,2|C<3>,2|S<2>}	C[6a](C[6a]C[6a]H)2(CC[3]HO){1|C<3>,2|H<1>}	111.5770	0.000	1	111.5770	0.000	1	112.8760	8.661	3	112.8760	8.661	3	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:2:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(OC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH)	C[6a](C[6a]C[6a]H)2(CC[3]HO)	C(C[6a]C[6a]2)(C[3]C[3]2C)(OC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HO){1|C<3>,2|H<1>}	114.4370	0.000	1	114.4370	0.000	1	114.4370	0.000	1	114.4370	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:3:1:	4:4:2:3:	4:3:3:	C[5a]-3:C[3]-4:C[6a]-3:H-1:	C-4:C[3]-4:O[3]-2:C-3:	C-4:C[6a]-3:C[6a]-3:	C(C[5a]C[5a,6a]C[5a])(C[3]C[3]O[3]C)(C[6a]C[6a]2)(H)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	C[6a](CC[5a]C[3]H)(C[6a]C[6a]H)2	C(C[5a]C[5a,6a]C[5a])(C[3]C[3]O[3]C)(C[6a]C[6a]2)(H)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	C[6a](CC[5a]C[3]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.3480	0.000	1	110.3480	0.000	1	110.3480	0.000	1	110.3480	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HN)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HN){1|C<3>,2|H<1>}	112.2965	1.327	2	112.2965	1.762	2	112.1760	0.924	3	112.1760	0.924	3	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HN)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HN){1|C<3>,2|H<1>}	111.9350	0.000	1	111.9350	0.000	1	112.1760	0.924	3	112.1760	0.924	3	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[3]CH)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[3]CH){1|C<3>,1|C<4>,1|H<1>}	110.7550	2.707	2	110.7550	7.327	2	111.7250	3.569	7	111.7250	3.569	7	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHO)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CH)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHO)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CH){1|C<3>,2|H<1>}	112.5965	1.503	4	112.5965	2.260	4	111.7250	3.569	7	111.7250	3.569	7	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHS)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CH)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHS)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CH){1|C<3>,2|H<1>}	110.1790	0.000	1	110.1790	0.000	1	111.7250	3.569	7	111.7250	3.569	7	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:4:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	C[6a](C[6a]C[6a]H)2(CC[3]CH)	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	C[6a](C[6a]C[6a]H)2(CC[3]CH){1|C<3>,2|H<1>}	111.7580	0.000	1	111.7580	0.000	1	111.6500	0.023	2	111.6500	0.023	2	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:4:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	C[6a](C[6a]C[6a]H)2(CC[3]CH)	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	C[6a](C[6a]C[6a]H)2(CC[3]CH){1|C<3>,2|H<1>}	111.5420	0.000	1	111.5420	0.000	1	111.6500	0.023	2	111.6500	0.023	2	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:C[3]-4:P-4:C-2:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(PC[6a]2O)(CC)	C[3](C[3]C[3]HH)2(CC[6a]CP)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CP)	C(C[6a]C[6a]2)(C[3]C[3]2H)(PC[6a]2O)(CC)	C[3](C[3]C[3]HH)2(CC[6a]CP)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CP){1|C<3>,2|H<1>}	112.9530	0.000	1	112.9530	0.000	1	112.9530	0.000	1	112.9530	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	3:4:4:3:	4:4:4:1:	3:3:4:	C[6a]-3:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CC)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CC){1|C<3>,2|H<1>}	109.9995	2.126	4	109.9995	4.518	4	109.9995	4.518	4	109.9995	4.518	4	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:1:1:	3:4:4:2:	3:3:4:	C[3]-4:C[6a]-3:H-1:O-1:	C[6a]-3:C[3]-4:C-4:O[3]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(H)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]HH)(CC[6a]HO)(O[3]C[3])	C[6a](C[6a]C[6a]H)2(CC[3]HO)	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(H)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]HH)(CC[6a]HO)(O[3]C[3]){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3]HO){1|C<3>,2|H<1>}	110.8490	0.000	1	110.8490	0.000	1	110.8490	0.000	1	110.8490	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:1:1:	4:3:3:4:	3:3:4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3]-4:C[3]-3:N[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]2N[5])(C[6a]C[6a]2)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[3]HH)	C(C[3]C[3]2N[5])(C[6a]C[6a]2)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[3]HH){2|H<1>,3|C<3>}	112.9720	0.000	1	112.9720	0.000	1	112.9720	0.000	1	112.9720	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[3]-4:C[6a]-3:F-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(F)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	C[6a](C[6a]C[6a]H)2(CC[3]FH)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(F)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	C[6a](C[6a]C[6a]H)2(CC[3]FH){1|C<3>,2|H<1>}	113.2520	0.000	1	113.2520	0.000	1	113.2520	0.000	1	112.4952	0.426	4	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[3]HH)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[3]HH){1|C<3>,2|H<1>}	112.5280	0.163	2	112.5280	0.026	2	112.2430	0.257	3	112.4952	0.426	4	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HH)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HH){1|C<3>,2|H<1>}	111.6730	0.000	1	111.6730	0.000	1	112.2430	0.257	3	112.4952	0.426	4	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:1:1:	4:4:2:4:	3:3:4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3]-4:C-4:O[3]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)(H)2	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[3]HH)	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)(H)2	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[3]HH){1|C<3>,2|O<2>}	115.7110	0.530	2	115.7110	0.281	2	115.7110	0.281	2	115.7110	0.281	2	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3]-4:C[3]-4:B[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[3]B[5]C[3]2)(C[6a]C[6a]2)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[3]HH)	C(C[3]B[5]C[3]2)(C[6a]C[6a]2)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH){2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[3]HH){1|C<3>,2|H<1>}	113.4950	0.000	1	113.4950	0.000	1	113.4950	0.000	1	113.4950	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:Br-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3,6]2Br)(C[6a]C[6a]2)(H)2	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]HH)(Br)	C[6a](C[6a]C[6a]H)2(CC[3]HH)	C(C[3]C[3,6]2Br)(C[6a]C[6a]2)(H)2	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]HH)(Br){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HH){1|C<3>,2|H<1>}	115.3780	0.000	1	115.3780	0.000	1	115.3780	0.000	1	113.5765	6.491	2	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(H)2	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[3]HH)	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(H)2	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H){1|H<1>,2|C<4>,4|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[3]HH){1|C<3>,2|H<1>}	111.7750	0.000	1	111.7750	0.000	1	111.7750	0.000	1	113.5765	6.491	2	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HO){1|C<3>,2|H<1>}	111.0165	0.395	2	111.0165	0.156	2	111.1398	0.318	4	111.1398	0.318	4	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HO){1|C<3>,1|H<1>,1|O<2>}	110.6560	0.000	1	110.6560	0.000	1	111.1398	0.318	4	111.1398	0.318	4	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO){1|C<3>,2|H<1>}	111.8700	0.000	1	111.8700	0.000	1	111.1398	0.318	4	111.1398	0.318	4	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:2:1:	4:4:2:1:	3:3:4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OC)(H)	C[3](C[3]C[6a]O[3]H)(CC[6a]HO)(O[3]C[3])(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OC)(H)	C[3](C[3]C[6a]O[3]H)(CC[6a]HO)(O[3]C[3])(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HO){1|C<3>,2|H<1>}	110.8510	0.000	1	110.8510	0.000	1	110.2531	1.264	7	110.2531	1.264	7	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:2:1:	4:4:2:1:	3:3:4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[3]HO)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[3]HO){1|C<3>,1|H<1>,1|O<2>}	111.3375	1.521	2	111.3375	2.313	2	110.2531	1.264	7	110.2531	1.264	7	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:2:1:	4:4:2:1:	3:3:4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO){1|C<3>,1|H<1>,1|O<2>}	109.9790	0.000	1	109.9790	0.000	1	110.2531	1.264	7	110.2531	1.264	7	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:2:1:	4:4:2:1:	3:3:4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CH)(CC[6a]HO)(O[3]C[3])(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CH)(CC[6a]HO)(O[3]C[3])(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO){1|C<3>,2|H<1>}	109.6035	0.467	2	109.6035	0.218	2	110.2531	1.264	7	110.2531	1.264	7	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:2:1:	4:4:2:1:	3:3:4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OSi)(H)	C[3](C[3]O[3]NS)(CC[6a]HO)(O[3]C[3])(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OSi)(H)	C[3](C[3]O[3]NS)(CC[6a]HO)(O[3]C[3])(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO){1|C<3>,2|H<1>}	109.0600	0.000	1	109.0600	0.000	1	110.2531	1.264	7	110.2531	1.264	7	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:2:1:	4:4:4:1:	3:3:4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[3]HO)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HO){1|C<3>,2|H<1>}	112.3210	0.000	1	112.3210	0.000	1	112.3210	0.000	1	112.3210	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:3:1:	3:4:4:3:	3:3:4:	C[3]-4:C[6a]-3:N-3:H-1:	N[3]-3:C[3]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(NHS)(H)	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO)	C[6a](C[6a]C[6a]H)2(CC[3]HN)	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(NHS)(H)	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HN){1|C<3>,2|H<1>}	113.3850	0.000	1	113.3850	0.000	1	113.3850	0.000	1	113.3850	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:3:1:	4:3:4:1:	3:3:4:	C[3]-4:C[6a]-3:N-3:H-1:	C[3]-4:N[3]-3:C-4:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(NCH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]HN)(Cl)	C[6a](C[6a]C[6a]H)2(CC[3]HN)	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(NCH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]HN)(Cl){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]HN){1|C<3>,2|H<1>}	111.2120	0.000	1	111.2120	0.000	1	111.2120	0.000	1	111.2120	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:3:1:	4:4:2:1:	3:3:4:	C[3]-4:C[6a]-3:N-3:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(NCH)(H)	C[3](C[3]O[3]CO)(CC[6a]HN)(O[3]C[3])(H)	C[6a](C[6a]C[6a]H)2(CC[3]HN)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(NCH)(H)	C[3](C[3]O[3]CO)(CC[6a]HN)(O[3]C[3])(H)	C[6a](C[6a]C[6a]H)2(CC[3]HN){1|C<3>,1|H<1>,1|N<3>}	110.3370	0.000	1	110.3370	0.000	1	110.3370	0.000	1	110.3370	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:3:1:	4:4:3:4:	3:3:4:	C[3]-4:C[6a]-3:N-3:H-1:	C[3]-4:C[3]-4:B[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[3]B[5]C[3]2)(C[6a]C[6a]2)(NCC)(H)	C[3](C[3]C[3]HH)2(B[5]O[5]2)(CC[6a]HN)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[3]HN)	C(C[3]B[5]C[3]2)(C[6a]C[6a]2)(NCC)(H)	C[3](C[3]C[3]HH)2(B[5]O[5]2)(CC[6a]HN){2|C<4>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[3]HN){2|H<1>,3|C<3>}	111.5510	0.000	1	111.5510	0.000	1	111.5510	0.000	1	111.5510	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:3:1:	4:4:4:1:	4:3:3:	C[3]-4:C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)2(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H)	C[6a](CC[6a]C[3]H)(C[6a]C[6a]H)2	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)2(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H){2|C<3>,2|O<1>,2|O<2>}	C[6a](CC[6a]C[3]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	109.9570	6.843	2	109.9570	46.832	2	109.9570	46.832	2	109.9570	46.832	2	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:3:2:	3:3:4:1:	4:3:3:	C[3]-4:C[6a]-3:C[6a]-3:O-2:	C[3]-3:N[3]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	109.0504	1.729	8	109.0504	2.989	8	109.0504	2.989	8	109.0504	2.989	8	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:3:2:	3:4:4:1:	4:3:3:	C[3]-4:C[6a]-3:C[6a]-3:O-2:	N[3]-3:C[3]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	C[3](N[3]C[3]C[5])(C[3]N[3]HH)(CC[6a]2O)(H)	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	C[3](N[3]C[3]C[5])(C[3]N[3]HH)(CC[6a]2O)(H){1|H<1>,2|C<3>}	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.0835	2.910	2	110.0835	8.467	2	110.0835	8.467	2	110.0835	8.467	2	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:3:2:	4:3:4:1:	4:3:3:	C[3]-4:C[6a]-3:C[6a]-3:O-2:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OC)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]2O)(H)	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OC)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]2O)(H)	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.3880	0.926	2	112.3880	0.858	2	110.6343	10.538	4	110.6343	10.538	4	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:3:2:	4:3:4:1:	4:3:3:	C[3]-4:C[6a]-3:C[6a]-3:O-2:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CC[6a]2O)(H)	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CC[6a]2O)(H)	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	108.8805	4.296	2	108.8805	18.453	2	110.6343	10.538	4	110.6343	10.538	4	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:3:2:	4:4:2:4:	4:3:3:	C[3]-4:C[6a]-3:C[6a]-3:O-2:	C[3]-4:C-4:O[3]-2:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)2(OH)	C[3](C[3]O[3]CC)(CC[6a]2O)(O[3]C[3])(CCHH)	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)2(OH)	C[3](C[3]O[3]CC)(CC[6a]2O)(O[3]C[3])(CCHH)	C[6a](CC[6a]C[3]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	109.7858	2.534	4	109.7858	6.421	4	109.7858	6.421	4	109.7858	6.421	4	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:4:1:	4:3:4:1:	3:3:4:	C[3]-4:C[6a]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(CH3)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CH)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(CH3)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CH){1|C<3>,2|H<1>}	108.0790	0.000	1	108.0790	0.000	1	108.0790	0.000	1	108.0790	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:4:1:	4:4:4:2:	3:3:4:	C[3]-4:C[6a]-3:C-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(CCHN)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN)	C[6a](C[6a]C[6a]H)2(CC[3]CH)	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(CCHN)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN){1|O<1>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3]CH){1|C<3>,2|H<1>}	112.9960	0.000	1	112.9960	0.000	1	112.9960	0.000	1	112.9960	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:4:2:	4:3:4:1:	3:3:4:	C[3]-4:C[6a]-3:P-4:O-2:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(PO3)(OH)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]OP)(H)	C[6a](C[6a]C[6a]H)2(CC[3]OP)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(PO3)(OH)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]OP)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]OP){1|C<3>,2|H<1>}	110.5070	0.000	1	110.5070	0.000	1	110.5070	0.000	1	110.5070	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:4:2:	4:4:2:3:	3:3:4:	C[3]-4:C[6a]-3:C-4:N-2:	C[3]-4:C-4:O[3]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)(CH3)(NP)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	C[6a](C[6a]C[6a]H)2(CC[3]CN)	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)(CH3)(NP)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	C[6a](C[6a]C[6a]H)2(CC[3]CN){1|C<3>,2|H<1>}	108.1970	0.000	1	108.1970	0.000	1	108.1970	0.000	1	108.1970	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	643	0:SP3_SP2_SP3	C	C[3]	C[6a]	4:3:4:2:	4:4:4:1:	3:3:4:	C[3]-4:C[6a]-3:C-4:O-2:	C[3,5]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(CH3)(OH)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CO)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(CH3)(OH)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]CO){1|C<3>,2|H<1>}	105.6180	0.000	1	105.6180	0.000	1	105.6180	0.000	1	105.6180	0.000	1	111.4808	6.012	97	111.5279	6.023	104
490	486	727	0:SP3_SP2_SP3	C	C[3]	C[5a]	3:4:3:1:	4:4:2:3:	3:4:3:	C[5a]-3:C[3]-4:C[6a]-3:H-1:	C-4:C[3]-4:O[3]-2:C-3:	C[5a,6a]-3:C-4:C[5a]-3:	C(C[5a]C[5a,6a]C[5a])(C[3]C[3]O[3]C)(C[6a]C[6a]2)(H)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[3]H)(C[5a]N[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[3]C[3]O[3]C)(C[6a]C[6a]2)(H)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[3]H)(C[5a]N[5a]C){2|C<3>,2|H<1>}	110.9300	0.000	1	110.9300	0.000	1	110.9300	0.000	1	110.9300	0.000	1	110.9300	0.000	1	110.9300	0.000	1
490	486	762	0:SP3_SP2_SP3	C	C[3,6]	C[6]	4:3:1:1:	4:4:2:4:	4:3:3:	C[3,6]-4:C[6]-3:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:C[6]-3:C[6]-3:	C(C[3,6]C[3,6]C[6]O[3])(C[6]C[6]2)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CC[6]HH)	C[6](CC[3,6]HH)(C[6]C[6]C)(C[6]C[6]O)	C(C[3,6]C[3,6]C[6]O[3])(C[6]C[6]2)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CC[6]HH){2|H<1>,3|C<4>}	C[6](CC[3,6]HH)(C[6]C[6]C)(C[6]C[6]O){2|H<1>,3|C<4>}	112.7140	0.000	1	112.7140	0.000	1	112.7140	0.000	1	112.7140	0.000	1	112.7140	0.000	1	114.8167	9.996	6
490	486	762	0:SP3_SP2_SP3	C	C[3]	C[6]	4:3:1:1:	4:2:4:1:	3:3:4:	C[3]-4:C[6]-3:H-1:H-1:	C[3,5]-4:O[3]-2:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C(C[3]C[3,5]O[3]H)(C[6]C[6]2)(H)2	C[3](C[3,5]C[5,5]C[5]O[3])(O[3]C[3,5])(CC[6]HH)(H)	C[6](C[6]C[5]C[6])(C[6]C[6]O)(CC[3]HH)	C(C[3]C[3,5]O[3]H)(C[6]C[6]2)(H)2	C[3](C[3,5]C[5,5]C[5]O[3])(O[3]C[3,5])(CC[6]HH)(H){1|H<1>,1|O<2>,4|C<4>}	C[6](C[6]C[5]C[6])(C[6]C[6]O)(CC[3]HH){1|C<3>,2|C<4>,5|H<1>}	118.5900	0.000	2	118.5900	0.000	2	118.5900	0.000	2	118.5900	0.000	2	115.2372	11.168	5	114.8167	9.996	6
490	486	762	0:SP3_SP2_SP3	C	C[3]	C[6]	4:3:1:1:	4:4:4:1:	3:3:4:	C[3]-4:C[6]-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C(C[3]C[3]2H)(C[6]C[6]2)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H)	C[6](C[6]C[6]O)2(CC[3]HH)	C(C[3]C[3]2H)(C[6]C[6]2)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H){2|C<3>}	C[6](C[6]C[6]O)2(CC[3]HH){1|C<4>,4|H<1>}	115.1930	0.000	1	115.1930	0.000	1	115.1930	0.000	1	115.1930	0.000	1	115.2372	11.168	5	114.8167	9.996	6
490	486	762	0:SP3_SP2_SP3	C	C[3]	C[6]	4:3:3:1:	4:4:4:2:	4:3:4:	C[3]-4:C[6]-3:C-3:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[6]-4:C[6]-3:C-4:	C(C[3]C[3]2O)(C[6]C[6]2)(COO)(H)	C[3](C[3]C[3]HH)2(CC[6]CH)(ON)	C[6](C[6]O[6]CH)(C[6]C[6]H)(CC[3]CH)	C(C[3]C[3]2O)(C[6]C[6]2)(COO)(H)	C[3](C[3]C[3]HH)2(CC[6]CH)(ON)	C[6](C[6]O[6]CH)(C[6]C[6]H)(CC[3]CH){1|C<3>,1|H<1>,1|O<2>}	111.8790	0.000	1	111.8790	0.000	1	111.8790	0.000	1	111.8790	0.000	1	115.2372	11.168	5	114.8167	9.996	6
490	486	762	0:SP3_SP2_SP3	C	C[3]	C[6]	4:3:4:2:	4:4:4:1:	3:3:4:	C[3]-4:C[6]-3:P-4:C-2:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C(C[3]C[3]2H)(C[6]C[6]2)(PC[6a]2O)(CC)	C[3](C[3]C[3]HH)2(CC[6]CP)(H)	C[6](C[6]C[6]H)2(CC[3]CP)	C(C[3]C[3]2H)(C[6]C[6]2)(PC[6a]2O)(CC)	C[3](C[3]C[3]HH)2(CC[6]CP)(H)	C[6](C[6]C[6]H)2(CC[3]CP){1|C<2>,2|H<1>}	111.9340	0.000	1	111.9340	0.000	1	111.9340	0.000	1	111.9340	0.000	1	115.2372	11.168	5	114.8167	9.996	6
490	486	778	0:SP3_SP3_SPD5	C	C[3]	C[3]	5:4:1:1:	4:2:4:4:	6:3:4:1:1:	C[3]-5:C[3]-4:H-1:H-1:	C[3,6]-4:O[3]-2:C-4:C-4:	C[3x3]-6:C[3,3]-3:C-4:H-1:H-1:	C(C[3]C[3,3]C[3x3]HH)(C[3]C[3,6]O[3]C)(H)2	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[3]HH)(CH3)	C[3](C[3x3]C[3x3,4]C[3,3]C[3x3]HH)(C[3,3]C[3x3,4]C[3x3])(CC[3]HH)(H)2	C(C[3]C[3,3]C[3x3]HH)(C[3]C[3,6]O[3]C)(H)2	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[3]HH)(CH3){1|C<7>,2|C<4>,3|H<1>}	C[3](C[3x3]C[3x3,4]C[3,3]C[3x3]HH)(C[3,3]C[3x3,4]C[3x3])(CC[3]HH)(H)2{1|C<2>,1|C<5>,1|H<2>,2|C<4>}	113.1730	0.000	1	113.1730	0.000	1	113.1730	0.000	1	113.1730	0.000	1	113.1730	0.000	1	113.1730	0.000	1
490	486	790	0:SP3_SP-NON_SP3	C	C[3,5]	Cl	4:1:1:1:	4:2:4:4:	4:	C[3,5]-4:Cl-1:Cl-1:H-1:	C[3,5,6]-4:O[3]-2:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5,6]C[5]O[3])(Cl)2(H)	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(CCl2H)	Cl(CC[3,5]ClH)	C(C[3,5]C[3,5,6]C[5]O[3])(Cl)2(H)	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(CCl2H){1|O<2>,2|C<3>,2|H<1>}	Cl(CC[3,5]ClH)	109.5200	0.942	2	109.5200	0.887	2	109.5200	0.887	2	109.5200	0.887	2	109.5200	0.887	2	109.2219	7.123	9
490	486	790	0:SP3_SP-NON_SP3	C	C[3]	Cl	4:1:1:1:	4:3:4:1:	4:	C[3]-4:Cl-1:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(Cl)(H)2	C[3](C[3]C[6a]N[3]H)(N[3]N[6a]C[3])(CClHH)(H)	Cl(CC[3]HH)	C(C[3]C[3]N[3]H)(Cl)(H)2	C[3](C[3]C[6a]N[3]H)(N[3]N[6a]C[3])(CClHH)(H){4|C<3>}	Cl(CC[3]HH)	113.2190	0.000	1	113.2190	0.000	1	113.2190	0.000	1	113.2190	0.000	1	109.1367	9.311	7	109.2219	7.123	9
490	486	790	0:SP3_SP-NON_SP3	C	C[3]	Cl	4:1:1:1:	4:4:4:1:	4:	C[3]-4:Cl-1:H-1:H-1:	C[3,6,6]-4:C[3,6,6]-4:C-4:H-1:	C-4:	C(C[3]C[3,6,6]2H)(Cl)(H)2	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CClHH)(H)	Cl(CC[3]HH)	C(C[3]C[3,6,6]2H)(Cl)(H)2	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CClHH)(H){2|H<1>,4|C<3>}	Cl(CC[3]HH)	112.0730	0.000	1	112.0730	0.000	1	112.0730	0.000	1	111.2940	1.214	2	109.1367	9.311	7	109.2219	7.123	9
490	486	790	0:SP3_SP-NON_SP3	C	C[3]	Cl	4:1:1:1:	4:4:4:1:	4:	C[3]-4:Cl-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:	C(C[3]C[3,6]2H)(Cl)(H)2	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CClHH)(H)	Cl(CC[3]HH)	C(C[3]C[3,6]2H)(Cl)(H)2	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CClHH)(H){1|C<4>,2|H<1>,3|C<3>}	Cl(CC[3]HH)	110.5150	0.000	1	110.5150	0.000	1	110.5150	0.000	1	111.2940	1.214	2	109.1367	9.311	7	109.2219	7.123	9
490	486	790	0:SP3_SP-NON_SP3	C	C[3]	Cl	4:1:1:1:	4:4:4:4:	4:	C[3]-4:Cl-1:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(Cl)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3)	Cl(CC[3]HH)	C(C[3]C[3,6]C[3]C)(Cl)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3){1|C<4>,1|O<1>,2|C<3>}	Cl(CC[3]HH)	109.6870	0.000	1	109.6870	0.000	1	109.6870	0.000	1	109.6870	0.000	1	109.1367	9.311	7	109.2219	7.123	9
490	486	790	0:SP3_SP-NON_SP3	C	C[3]	Cl	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:Cl-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(Cl)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CClCH)(H)	Cl(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHH)(Cl)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CClCH)(H)	Cl(CC[3]CH)	106.1543	0.921	3	106.1543	0.848	3	106.1543	0.848	3	106.1543	0.848	3	109.1367	9.311	7	109.2219	7.123	9
490	486	813	0:SP3_SP2_SP3	C	C[3]	N[5a]	3:4:1:1:	4:4:4:3:	3:3:4:	N[5a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[3]HH)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[3]HH){1|C<4>,1|H<1>,4|C<3>}	109.6610	0.000	1	109.6610	0.000	1	109.6610	0.000	1	109.6610	0.000	1	109.6610	0.000	1	109.6610	0.000	1
490	486	818	0:SP3_SP2_SP3	C	C[3,5]	C[5]	4:3:1:1:	4:4:2:4:	4:4:3:	C[3,5]-4:C[5]-3:H-1:H-1:	C[3,5]-4:C[3,5]-4:O[3]-2:C-4:	C[5]-4:C-4:C[5]-3:	C(C[3,5]C[3,5]2O[3])(C[5]C[5]2)(H)2	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]C)(O[3]C[3,5])(CC[5]HH)	C[5](C[5]O[5]CO)(CC[3,5]HH)(C[5]C[5]C)	C(C[3,5]C[3,5]2O[3])(C[5]C[5]2)(H)2	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]C)(O[3]C[3,5])(CC[5]HH){3|H<1>}	C[5](C[5]O[5]CO)(CC[3,5]HH)(C[5]C[5]C){1|O<1>}	115.2240	0.000	1	115.2240	0.000	1	115.2240	0.000	1	115.2240	0.000	1	115.2240	0.000	1	115.2240	0.000	1
490	486	830	0:SP3_SP-NON_SP3	C	C[3,5,6]	F	4:1:1:1:	4:4:3:4:	4:	C[3,5,6]-4:F-1:F-1:F-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-4:	C-4:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(F)3	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CF3)	F(CC[3,5,6]FF)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(F)3	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CF3){1|C<2>,1|C<4>}	F(CC[3,5,6]FF)	112.6893	1.957	3	112.6893	3.830	3	112.6893	3.830	3	112.6893	3.830	3	112.6171	3.831	21	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3,5,6]	F	4:1:1:1:	4:4:4:4:	4:	C[3,5,6]-4:F-1:F-1:F-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C-4:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(F)3	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CF3)	F(CC[3,5,6]FF)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(F)3	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CF3){1|C<3>,1|C<4>,1|H<1>}	F(CC[3,5,6]FF)	112.7997	1.921	6	112.7997	3.691	6	112.6051	4.055	18	112.6051	4.055	18	112.6171	3.831	21	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3,5,6]	F	4:1:1:1:	4:4:4:4:	4:	C[3,5,6]-4:F-1:F-1:F-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C-4:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(F)3	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]H)(C[3]C[3,5,6]CH)(CF3)	F(CC[3,5,6]FF)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(F)3	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]H)(C[3]C[3,5,6]CH)(CF3){1|C<3>,1|C<4>,1|H<1>}	F(CC[3,5,6]FF)	112.9727	2.521	6	112.9727	6.355	6	112.6051	4.055	18	112.6051	4.055	18	112.6171	3.831	21	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3,5,6]	F	4:1:1:1:	4:4:4:4:	4:	C[3,5,6]-4:F-1:F-1:F-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C-4:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(F)3	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]O)(C[3]C[3,5,6]CH)(CF3)	F(CC[3,5,6]FF)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(F)3	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]O)(C[3]C[3,5,6]CH)(CF3){1|H<1>,2|C<3>}	F(CC[3,5,6]FF)	112.0428	1.776	6	112.0428	3.154	6	112.6051	4.055	18	112.6051	4.055	18	112.6171	3.831	21	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	3:2:2:4:	4:	C[3]-4:F-1:F-1:F-1:	C[6a]-3:N[3]-2:N[3]-2:C-4:	C-4:	C(C[3]C[6a]N[3]2)(F)3	C[3](C[6a]C[6a]2)(N[3]N[3])2(CF3)	F(CC[3]FF)	C(C[3]C[6a]N[3]2)(F)3	C[3](C[6a]C[6a]2)(N[3]N[3])2(CF3){2|C<3>,2|H<1>}	F(CC[3]FF)	111.5527	0.501	6	111.5527	0.251	6	111.5527	0.251	6	111.5527	0.251	6	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	3:2:4:1:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-3:N[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(F)3	C[3](C[3]C[6a]N[3])(N[3]C[3])(CF3)(H)	F(CC[3]FF)	C(C[3]C[3]N[3]H)(F)3	C[3](C[3]C[6a]N[3])(N[3]C[3])(CF3)(H){2|C<3>}	F(CC[3]FF)	113.3427	1.778	3	113.3427	3.161	3	113.3427	3.161	3	113.3427	3.161	3	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	3:3:3:4:	4:	C[3]-4:F-1:F-1:F-1:	C[6a]-3:N[3]-3:N[3]-3:C-4:	C-4:	C(C[3]C[6a]N[3]2)(F)3	C[3](C[6a]C[6a]2)(N[3]N[3]C)(N[3]N[3]H)(CF3)	F(CC[3]FF)	C(C[3]C[6a]N[3]2)(F)3	C[3](C[6a]C[6a]2)(N[3]N[3]C)(N[3]N[3]H)(CF3){2|C<3>,2|H<1>}	F(CC[3]FF)	111.6870	0.330	3	111.6870	0.109	3	111.6870	0.109	3	111.8484	0.694	12	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	3:3:3:4:	4:	C[3]-4:F-1:F-1:F-1:	N[3]-3:C[6a]-3:N[3]-3:C-4:	C-4:	C(C[3]C[6a]N[3]2)(F)3	C[3](N[3]C[4]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3)	F(CC[3]FF)	C(C[3]C[6a]N[3]2)(F)3	C[3](N[3]C[4]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3){2|C<3>,2|H<1>,3|C<4>}	F(CC[3]FF)	111.8488	1.003	6	111.8488	1.007	6	111.9022	0.914	9	111.8484	0.694	12	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	3:3:3:4:	4:	C[3]-4:F-1:F-1:F-1:	N[3]-3:C[6a]-3:N[3]-3:C-4:	C-4:	C(C[3]C[6a]N[3]2)(F)3	C[3](N[3]C[6]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3)	F(CC[3]FF)	C(C[3]C[6a]N[3]2)(F)3	C[3](N[3]C[6]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3){2|C<3>,2|C<4>,3|H<1>}	F(CC[3]FF)	112.0090	1.055	3	112.0090	1.113	3	111.9022	0.914	9	111.8484	0.694	12	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	3:4:2:4:	4:	C[3]-4:F-1:F-1:F-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C-4:	C(C[3]C[6a]C[3]O[3])(F)3	C[3](C[6a]C[6a]2)(C[3]O[3]HH)(O[3]C[3])(CF3)	F(CC[3]FF)	C(C[3]C[6a]C[3]O[3])(F)3	C[3](C[6a]C[6a]2)(C[3]O[3]HH)(O[3]C[3])(CF3){2|C<3>,2|H<1>}	F(CC[3]FF)	111.6593	1.277	3	111.6593	1.631	3	111.6593	1.631	3	111.6593	1.631	3	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:2:4:1:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(F)3	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CF3)(H)	F(CC[3]FF)	C(C[3]C[3]O[3]H)(F)3	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CF3)(H){2|C<3>}	F(CC[3]FF)	113.0043	1.494	3	113.0043	2.232	3	113.0043	2.232	3	113.0043	2.232	3	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:2:4:2:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:O[3]-2:C-4:C-2:	C-4:	C(C[3]C[3]O[3]C)(F)3	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CC)	F(CC[3]FF)	C(C[3]C[3]O[3]C)(F)3	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CC)	F(CC[3]FF)	112.2207	1.565	3	112.2207	2.450	3	112.2207	2.450	3	111.7595	2.072	6	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:2:4:2:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:O[3]-2:C-4:O-2:	C-4:	C(C[3]C[3]O[3]O)(F)3	C[3](C[3]O[3]CH)(O[3]C[3])(CF3)(OC)	F(CC[3]FF)	C(C[3]C[3]O[3]O)(F)3	C[3](C[3]O[3]CH)(O[3]C[3])(CF3)(OC)	F(CC[3]FF)	111.2983	1.447	3	111.2983	2.093	3	111.2983	2.093	3	111.7595	2.072	6	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:2:4:3:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:O[3]-2:C-4:C-3:	C-4:	C(C[3]C[3]O[3]C)(F)3	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CCH)	F(CC[3]FF)	C(C[3]C[3]O[3]C)(F)3	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CCH)	F(CC[3]FF)	112.6313	2.121	3	112.6313	4.498	3	112.6313	4.498	3	112.6313	4.498	3	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:3:2:4:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:C[6a]-3:O[3]-2:C-4:	C-4:	C(C[3]C[6a]C[3]O[3])(F)3	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CF3)	F(CC[3]FF)	C(C[3]C[6a]C[3]O[3])(F)3	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CF3){2|H<1>,4|C<3>}	F(CC[3]FF)	112.7133	2.543	3	112.7133	6.465	3	112.7133	6.465	3	112.7133	6.465	3	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:3:3:4:	4:	C[3]-4:F-1:F-1:F-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:C-4:	C-4:	C(C[3]C[3,5]N[3,5]C[6a])(F)3	C[3](C[3,5]N[3,5]C[5]F)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(CF3)	F(CC[3]FF)	C(C[3]C[3,5]N[3,5]C[6a])(F)3	C[3](C[3,5]N[3,5]C[5]F)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(CF3){2|C<4>,2|F<1>,2|H<1>,3|C<3>}	F(CC[3]FF)	111.4847	2.473	3	111.4847	6.116	3	111.4847	6.116	3	111.4847	6.116	3	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:3:4:1:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(F)3	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	F(CC[3]FF)	C(C[3]C[3]N[3]H)(F)3	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	F(CC[3]FF)	112.3400	1.680	9	112.3400	2.822	9	112.3997	2.584	12	112.3997	2.584	12	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:3:4:1:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(F)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CF3)(H)	F(CC[3]FF)	C(C[3]C[3]N[3]H)(F)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CF3)(H)	F(CC[3]FF)	112.5787	1.691	3	112.5787	2.860	3	112.3997	2.584	12	112.3997	2.584	12	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:3:4:4:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(F)3	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CF3)	F(CC[3]FF)	C(C[3]C[6a]C[3]2)(F)3	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CF3){2|H<1>,4|C<3>}	F(CC[3]FF)	112.3257	0.751	3	112.3257	0.564	3	112.3257	0.564	3	111.3082	2.266	5	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:3:4:4:	4:	C[3]-4:F-1:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(F)(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(CFHH)	F(CC[3]HH)	C(C[3]C[6a]C[3]2)(F)(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(CFHH){2|H<1>,4|C<3>}	F(CC[3]HH)	109.7820	0.414	2	109.7820	0.172	2	109.7820	0.172	2	111.3082	2.266	5	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:3:4:	4:	C[3]-4:F-1:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C-4:	C-4:	C(C[3]C[3,5]C[6a]C[3])(F)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CFHH)	F(CC[3]HH)	C(C[3]C[3,5]C[6a]C[3])(F)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CFHH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	F(CC[3]HH)	110.3670	0.000	1	110.3670	0.000	1	110.3670	0.000	1	110.3670	0.000	1	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:1:	4:	C[3]-4:F-1:F-1:F-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]C[3]H)(F)3	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(H)	F(CC[3]FF)	C(C[3]C[3,5]C[3]H)(F)3	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(H){1|N<3>,1|O<1>,3|C<3>}	F(CC[3]FF)	112.6803	1.879	3	112.6803	3.532	3	112.6228	4.516	6	112.2148	6.144	43	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:1:	4:	C[3]-4:F-1:F-1:F-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]C[3]H)(F)3	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CF3)(H)	F(CC[3]FF)	C(C[3]C[3,5]C[3]H)(F)3	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CF3)(H){1|N<3>,1|O<1>,2|C<3>}	F(CC[3]FF)	112.5653	2.783	3	112.5653	7.747	3	112.6228	4.516	6	112.2148	6.144	43	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:1:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(F)3	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H)	F(CC[3]FF)	C(C[3]C[3]2H)(F)3	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H){1|N<4>,2|O<2>}	F(CC[3]FF)	112.1880	3.906	12	112.1880	15.260	12	112.4406	6.449	33	112.2148	6.144	43	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:1:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(F)3	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	F(CC[3]FF)	C(C[3]C[3]2H)(F)3	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	F(CC[3]FF)	112.4587	2.017	3	112.4587	4.067	3	112.4406	6.449	33	112.2148	6.144	43	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:1:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(F)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	F(CC[3]FF)	C(C[3]C[3]2H)(F)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	F(CC[3]FF)	113.0930	2.626	3	113.0930	6.897	3	112.4406	6.449	33	112.2148	6.144	43	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:1:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(F)3	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	F(CC[3]FF)	C(C[3]C[3]2H)(F)3	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	F(CC[3]FF)	112.1723	0.771	3	112.1723	0.595	3	112.4406	6.449	33	112.2148	6.144	43	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:1:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(F)3	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	F(CC[3]FF)	C(C[3]C[3]2H)(F)3	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	F(CC[3]FF)	112.3160	1.299	6	112.3160	1.688	6	112.4406	6.449	33	112.2148	6.144	43	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:1:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(F)3	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	F(CC[3]FF)	C(C[3]C[3]2H)(F)3	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	F(CC[3]FF)	112.9160	1.105	3	112.9160	1.220	3	112.4406	6.449	33	112.2148	6.144	43	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:1:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(F)3	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H)	F(CC[3]FF)	C(C[3]C[3]2H)(F)3	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H){2|C<3>}	F(CC[3]FF)	112.8230	0.721	3	112.8230	0.520	3	112.4406	6.449	33	112.2148	6.144	43	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:1:	4:	C[3]-4:F-1:F-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(F)2(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	F(CC[3]FH)	C(C[3]C[3]2H)(F)2(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	F(CC[3]FH)	109.5200	0.552	2	109.5200	0.304	2	109.7398	0.636	4	112.2148	6.144	43	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:1:	4:	C[3]-4:F-1:F-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(F)2(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	F(CC[3]FH)	C(C[3]C[3]2H)(F)2(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	F(CC[3]FH)	109.9595	1.187	2	109.9595	1.410	2	109.7398	0.636	4	112.2148	6.144	43	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:2:	4:	C[3]-4:F-1:F-1:F-1:	C[3]-4:C[3]-4:C-4:C-2:	C-4:	C(C[3]C[3]2C)(F)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(CC)	F(CC[3]FF)	C(C[3]C[3]2C)(F)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(CC)	F(CC[3]FF)	111.8917	0.335	3	111.8917	0.112	3	111.8917	0.112	3	111.8917	0.112	3	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:3:	4:	C[3]-4:F-1:F-1:F-1:	C[3,5]-4:C[3,5]-4:C-4:C-3:	C-4:	C(C[3]C[3,5]2C)(F)3	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(CF3)(COO)	F(CC[3]FF)	C(C[3]C[3,5]2C)(F)3	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(CF3)(COO){1|N<3>,3|O<1>,4|C<3>}	F(CC[3]FF)	112.1207	3.325	3	112.1207	11.058	3	112.1207	11.058	3	112.1990	2.973	9	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:3:	4:	C[3]-4:F-1:F-1:F-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C-4:	C(C[3]C[3,6]2C)(F)3	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO)	F(CC[3]FF)	C(C[3]C[3,6]2C)(F)3	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO){1|C<4>,1|N<2>,2|C<3>}	F(CC[3]FF)	112.2382	0.572	6	112.2382	0.328	6	112.2382	0.328	6	112.1990	2.973	9	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:1:1:1:	4:4:4:4:	4:	C[3]-4:F-1:F-1:F-1:	C[5]-4:C[3]-4:C[3]-4:C-4:	C-4:	C(C[3]C[3]2C[5])(F)3	C[3](C[5]C[5,6a]N[5,5a]C[6a])(C[3]C[3]HH)2(CF3)	F(CC[3]FF)	C(C[3]C[3]2C[5])(F)3	C[3](C[5]C[5,6a]N[5,5a]C[6a])(C[3]C[3]HH)2(CF3){1|N<2>,5|C<3>}	F(CC[3]FF)	113.5787	0.381	3	113.5787	0.145	3	113.5787	0.145	3	113.5787	0.145	3	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:3:1:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:F-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(F)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	F(CC[6a]C[3]H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(F)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	F(CC[6a]C[3]H)	106.8650	0.000	1	106.8650	0.000	1	106.8650	0.000	1	106.8650	0.000	1	112.0933	3.720	121	112.1708	3.745	142
490	486	830	0:SP3_SP-NON_SP3	C	C[3]	F	4:4:1:1:	3:4:4:1:	4:	C[3]-4:S-4:F-1:F-1:	N[3]-3:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(SC[6a]OO)(F)2	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CFFS)(H)	F(CC[3]FS)	C(C[3]C[3]N[3]H)(SC[6a]OO)(F)2	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CFFS)(H){2|C<3>}	F(CC[3]FS)	111.3605	1.445	2	111.3605	2.087	2	111.3605	2.087	2	111.3605	2.087	2	112.0933	3.720	121	112.1708	3.745	142
490	486	854	0:SP3_SP3_SP3	C	C[3]	N[6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:N[6]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[3]C[3]2H)(N[6]C[6]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	N[6](C[6]C[6,6]HH)2(CC[3]HH)(H)	C(C[3]C[3]2H)(N[6]C[6]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	N[6](C[6]C[6,6]HH)2(CC[3]HH)(H){2|H<1>,3|C<4>}	112.2130	0.000	1	112.2130	0.000	1	112.2130	0.000	1	112.9823	0.554	6	113.3096	0.929	8	113.3096	0.929	8
490	486	854	0:SP3_SP3_SP3	C	C[3]	N[6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	N[6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C(N[6]C[6,6]C[6]H)(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(H)	C(N[6]C[6,6]C[6]H)(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	113.1923	0.816	4	113.1923	0.666	4	113.1362	0.515	5	112.9823	0.554	6	113.3096	0.929	8	113.3096	0.929	8
490	486	854	0:SP3_SP3_SP3	C	C[3]	N[6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	N[6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C(N[6]C[6,6]C[6]H)(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	N[6](C[6,6]C[5x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(H)	C(N[6]C[6,6]C[6]H)(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	N[6](C[6,6]C[5x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(H){1|C<3>,3|C<4>,4|H<1>}	112.9120	0.000	1	112.9120	0.000	1	113.1362	0.515	5	112.9823	0.554	6	113.3096	0.929	8	113.3096	0.929	8
490	486	854	0:SP3_SP3_SP3	C	C[3]	N[6]	4:4:1:1:	4:4:4:1:	4:4:4:4:	N[6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C(N[6]C[6,6]C[6]C)(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(CH3)	C(N[6]C[6,6]C[6]C)(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(CH3){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	114.2915	1.077	2	114.2915	1.160	2	114.2915	1.160	2	114.2915	1.160	2	113.3096	0.929	8	113.3096	0.929	8
490	486	856	0:SP3_SP2_SP3	C	C[3]	N[6]	4:3:1:1:	4:2:4:1:	4:4:4:	C[3]-4:N[6]-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[6]-4:S[6]-4:C-4:	C(C[3]C[3]O[3]H)(N[6]C[6]S[6])(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CN[6]HH)(H)	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH)	C(C[3]C[3]O[3]H)(N[6]C[6]S[6])(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CN[6]HH)(H){2|C<3>}	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH){2|C<3>}	115.7150	0.000	1	115.7150	0.000	1	115.7150	0.000	1	115.7150	0.000	1	115.7150	0.000	1	115.7150	0.000	1
490	486	856	0:SP3_SP3_SP3	C	C[3]	N[6]	3:4:1:1:	4:4:4:1:	4:4:4:	N[6]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:	C(N[6]C[6,6]C[6])(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)	C(N[6]C[6,6]C[6])(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CC[3]HH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	113.6202	1.015	4	113.6202	1.031	4	113.6202	1.031	4	113.6202	1.031	4	113.0899	2.457	8	113.0899	2.457	8
490	486	856	0:SP3_SP3_SP3	C	C[3]	N[6]	4:3:1:1:	4:2:4:1:	3:4:4:	C[3]-4:N[6]-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[6]-3:C[6]-4:C-4:	C(C[3]C[3]O[3]H)(N[6]C[6]2)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CN[6]HH)(H)	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[3]HH)	C(C[3]C[3]O[3]H)(N[6]C[6]2)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CN[6]HH)(H)	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[3]HH){1|C<4>,1|H<1>,2|C<3>}	113.3450	0.000	1	113.3450	0.000	1	113.3450	0.000	1	113.3450	0.000	1	113.0899	2.457	8	113.0899	2.457	8
490	486	856	0:SP3_SP3_SP3	C	C[3]	N[6]	4:3:1:1:	4:2:4:1:	4:4:4:	C[3]-4:N[6]-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[6]-4:S[6]-4:C-4:	C(C[3]C[3]O[3]H)(N[6]C[6]S[6])(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CN[6]HH)(H)	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH)	C(C[3]C[3]O[3]H)(N[6]C[6]S[6])(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CN[6]HH)(H){2|C<3>}	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH){2|C<3>}	112.2750	0.000	1	112.2750	0.000	1	112.2750	0.000	1	112.2750	0.000	1	113.0899	2.457	8	113.0899	2.457	8
490	486	856	0:SP3_SP3_SP3	C	C[3]	N[6]	4:3:1:1:	4:4:4:1:	4:4:4:	C[3]-4:N[6]-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:	C(C[3]C[3]2H)(N[6]C[6]2)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	N[6](C[6]C[6,6]HH)2(CC[3]HH)	C(C[3]C[3]2H)(N[6]C[6]2)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	N[6](C[6]C[6,6]HH)2(CC[3]HH){2|H<1>,3|C<4>}	114.6580	0.000	1	114.6580	0.000	1	114.6580	0.000	1	114.6580	0.000	1	113.0899	2.457	8	113.0899	2.457	8
490	486	856	0:SP3_SP3_SP3	C	C[3]	N[6]	4:3:3:1:	4:3:4:1:	4:4:4:	C[3]-4:N[6]-3:C-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	N[6](C[6]C[6]HH)2(CC[3]CH)	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	N[6](C[6]C[6]HH)2(CC[3]CH){1|O<2>,4|H<1>}	109.9600	0.000	1	109.9600	0.000	1	109.9600	0.000	1	109.9600	0.000	1	113.0899	2.457	8	113.0899	2.457	8
490	486	863	0:SP3_SP2_SP3	C	C[3,6]	O	4:1:1:1:	4:2:3:4:	4:	C[3,6]-4:H-1:H-1:O-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)2(O)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO)	O(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)2(O)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO){1|C<3>,1|C<4>,2|O<2>}	O(CC[3,6]HH)	113.1220	0.000	2	112.8030	0.136	4	112.8030	0.136	4	112.8030	0.136	4	112.8030	0.136	4	111.5135	4.576	6
490	486	863	0:SP3_SP2_SP3	C	C[3,6]	O	4:1:1:1:	4:2:3:4:	4:	C[3,6]-4:H-1:H-1:O-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)2(O)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO)	O(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)2(O)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO){2|C<3>,2|O<2>}	O(CC[3,6]HH)	112.4840	0.000	2	112.8030	0.136	4	112.8030	0.136	4	112.8030	0.136	4	112.8030	0.136	4	111.5135	4.576	6
490	486	863	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:3:4:4:	4:	C[3]-4:C-2:H-1:O-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(CC)(H)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	O(CC[3]CH)	C(C[3]C[3]N[3]C)(CC)(H)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	O(CC[3]CH)	110.0570	0.000	1	110.0570	0.000	1	110.0570	0.000	1	110.0570	0.000	1	108.9345	2.520	2	111.5135	4.576	6
490	486	863	0:SP3_SP2_SP3	C	C[3]	O	4:3:1:1:	3:4:4:2:	4:	C[3]-4:C[6a]-3:H-1:O-1:	C[6a]-3:C[3]-4:C-4:O[3]-2:	C-4:	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(H)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]HH)(CC[6a]HO)(O[3]C[3])	O(CC[6a]C[3]H)	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(H)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]HH)(CC[6a]HO)(O[3]C[3]){2|C<3>,2|H<1>}	O(CC[6a]C[3]H)	107.8120	0.000	1	107.8120	0.000	1	107.8120	0.000	1	107.8120	0.000	1	108.9345	2.520	2	111.5135	4.576	6
490	486	892	0:SP3_SP3_SP3	C	C[3]	N	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:N-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[3]C[3,5]2H)(NCCH)(H)2	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H)	N(CC[6a]CH)(CC[6a]HH)(CC[3]HH)(H)	C(C[3]C[3,5]2H)(NCCH)(H)2	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H){1|C<3>,2|C<4>,2|H<1>}	N(CC[6a]CH)(CC[6a]HH)(CC[3]HH)(H)	113.9100	0.000	1	113.9100	0.000	1	113.9100	0.000	1	113.9100	0.000	1	110.9466	5.410	5	110.9466	5.410	5
490	486	892	0:SP3_SP3_SP3	C	C[3]	N	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[3]-4:N-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(NH3)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H)	N(CC[3]CH)(H)3	C(C[3]C[3]2H)(NH3)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H){2|C<3>}	N(CC[3]CH)(H)3	111.1740	0.000	1	111.1740	0.000	1	111.1740	0.000	1	111.1740	0.000	1	110.9466	5.410	5	110.9466	5.410	5
490	486	892	0:SP3_SP3_SP3	C	C[3]	N	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:N-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[3]C[3]2H)(NCHH)(CCH)(H)	C[3](C[3]C[3]HH)2(CCHN)(H)	N(CC[6a]HH)(CC[3]CH)(H)2	C(C[3]C[3]2H)(NCHH)(CCH)(H)	C[3](C[3]C[3]HH)2(CCHN)(H)	N(CC[6a]HH)(CC[3]CH)(H)2	109.4165	2.848	2	109.4165	8.108	2	109.4165	8.108	2	109.4165	8.108	2	110.9466	5.410	5	110.9466	5.410	5
490	486	892	0:SP3_SP3_SP3	C	C[3]	N	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3]-4:N-4:P-4:P-4:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(NH3)(PO3)2	C[3](C[3]C[3]HH)2(CNPP)(H)	N(CC[3]PP)(H)3	C(C[3]C[3]2H)(NH3)(PO3)2	C[3](C[3]C[3]HH)2(CNPP)(H)	N(CC[3]PP)(H)3	110.8160	0.000	1	110.8160	0.000	1	110.8160	0.000	1	110.8160	0.000	1	110.9466	5.410	5	110.9466	5.410	5
490	486	893	0:SP3_SP2_SP3	C	C[3,5,6]	O	4:4:2:1:	4:4:4:4:	4:3:	C[3,5,6]-4:C-4:O-2:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C-4:C-3:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CCHH)(OC)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CCHO)	O(CC[3,5,6]CH)(CC[6a]O)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CCHH)(OC)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CCHO){1|C<3>,4|H<1>}	O(CC[3,5,6]CH)(CC[6a]O)	108.4440	0.000	1	108.4440	0.000	1	108.4440	0.000	1	108.4440	0.000	1	108.4440	0.000	1	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3,5]	O	4:2:1:1:	4:4:4:4:	4:3:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:C-3:	C(C[3,5]C[3,5]C[3]C[5])(OC)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CHHO)	O(CC[3,5]HH)(CC[6a]O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CHHO){1|O<1>,2|H<1>}	O(CC[3,5]HH)(CC[6a]O)	108.2240	0.000	1	108.2240	0.000	1	108.2240	0.000	1	106.8940	3.538	2	106.4010	5.607	4	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3,5]	O	4:2:1:1:	4:4:4:4:	4:3:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C-4:C-3:	C(C[3,5]C[3,5]C[3]C[5])(OC)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO)	O(CC[3,5]HH)(CCO)	C(C[3,5]C[3,5]C[3]C[5])(OC)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO){1|C<3>,1|O<2>,2|H<1>}	O(CC[3,5]HH)(CCO)	105.5640	0.000	1	105.5640	0.000	1	105.5640	0.000	1	106.8940	3.538	2	106.4010	5.607	4	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3,5]	O	4:4:2:1:	4:2:3:4:	4:3:	C[3,5]-4:C-4:O-2:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C-4:C-3:	C(C[3,5]C[3,5]C[5]O[3])(CC[4]HH)(OC)(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHO)	O(CC[3,5]CH)(CCO)	C(C[3,5]C[3,5]C[5]O[3])(CC[4]HH)(OC)(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHO){1|C<4>,1|H<1>}	O(CC[3,5]CH)(CCO)	103.4270	0.000	1	103.4270	0.000	1	103.4270	0.000	1	103.4270	0.000	1	106.4010	5.607	4	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3,5]	O	4:4:2:1:	4:4:4:4:	4:3:	C[3,5]-4:C-4:O-2:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:C-3:	C(C[3,5]C[3,5]C[3]C[5])(CHHO)(OC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO)	O(CC[3,5]CH)(CC[6a]O)	C(C[3,5]C[3,5]C[3]C[5])(CHHO)(OC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO){1|O<1>,2|H<1>}	O(CC[3,5]CH)(CC[6a]O)	108.3890	0.000	1	108.3890	0.000	1	108.3890	0.000	1	108.3890	0.000	1	106.4010	5.607	4	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3,6]	O	4:2:1:1:	4:3:2:4:	4:3:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:C[6]-3:O[3]-2:C-4:	C-4:C-3:	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CHHO)	O(CC[3,6]HH)(CCO)	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CHHO){1|H<1>,2|C<4>,2|O<2>}	O(CC[3,6]HH)(CCO)	109.1810	0.000	1	109.1810	0.000	1	109.1810	0.000	1	109.1810	0.000	1	109.0104	2.675	5	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3,6]	O	4:2:1:1:	4:4:2:4:	4:3:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:C-3:	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CHHO)	O(CC[3,6]HH)(CC[6a]O)	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CHHO){1|C<4>,2|H<1>,2|O<2>}	O(CC[3,6]HH)(CC[6a]O)	109.5860	2.571	2	109.5860	6.610	2	109.5860	6.610	2	109.5483	3.309	3	109.0104	2.675	5	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3,6]	O	4:2:1:1:	4:4:2:4:	4:3:	C[3,6]-4:O-2:H-1:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:C-3:	C(C[3,6]C[3,6]C[6,6]O[3])(OC)(H)2	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CHHO)	O(CC[3,6]HH)(CC[6a]O)	C(C[3,6]C[3,6]C[6,6]O[3])(OC)(H)2	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CHHO){1|O<2>,3|C<4>,4|H<1>}	O(CC[3,6]HH)(CC[6a]O)	109.4730	0.000	1	109.4730	0.000	1	109.4730	0.000	1	109.5483	3.309	3	109.0104	2.675	5	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3,6]	O	4:4:2:1:	4:4:4:4:	3:4:	C[3,6]-4:C-4:O-2:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-3:C-4:	C(C[3,6]C[3,6]C[3]C[6])(CCHH)(OC)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO)	O(CC[5,5,6]O)(CC[3,6]CH)	C(C[3,6]C[3,6]C[3]C[6])(CCHH)(OC)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO){1|C<4>,4|H<1>}	O(CC[5,5,6]O)(CC[3,6]CH)	107.2260	0.000	1	107.2260	0.000	1	107.2260	0.000	1	107.2260	0.000	1	109.0104	2.675	5	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	3:4:2:1:	4:4:4:3:	4:3:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(OC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH)	O(CC[6a]C[3]H)(CCO)	C(C[6a]C[6a]2)(C[3]C[3]2C)(OC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH){2|C<3>}	O(CC[6a]C[3]H)(CCO)	105.5510	0.000	1	105.5510	0.000	1	105.5510	0.000	1	105.5510	0.000	1	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:2:4:1:	3:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[5a]-3:C-4:	C(C[3]C[3]O[3]H)(OC[5a])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	O(C[5a]C[5a]N[5a])(CC[3]HH)	C(C[3]C[3]O[3]H)(OC[5a])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	O(C[5a]C[5a]N[5a])(CC[3]HH)	107.6170	0.000	1	107.6170	0.000	1	107.6170	0.000	1	107.4273	0.350	4	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:2:4:1:	3:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C-4:	C(C[3]C[3]O[3]H)(OC[6a])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	O(C[6a]C[5a,6a]C[6a])(CC[3]HH)	C(C[3]C[3]O[3]H)(OC[6a])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	O(C[6a]C[5a,6a]C[6a])(CC[3]HH)	106.7930	0.000	1	106.7930	0.000	1	107.3640	0.501	3	107.4273	0.350	4	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:2:4:1:	3:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C-4:	C(C[3]C[3]O[3]H)(OC[6a])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	O(C[6a]C[6a]2)(CC[3]HH)	C(C[3]C[3]O[3]H)(OC[6a])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	O(C[6a]C[6a]2)(CC[3]HH)	107.6495	0.716	2	107.6495	0.513	2	107.3640	0.501	3	107.4273	0.350	4	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:2:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CHHO)(H)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CHHO)(H){1|C<4>,1|H<1>,1|O<2>}	O(CC[3]HH)(CC[6a]O)	110.3930	0.000	1	110.3930	0.000	1	108.3772	6.991	14	108.3772	6.991	14	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:2:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHO)(H)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHO)(H){2|C<3>}	O(CC[3]HH)(CC[6a]O)	106.4470	0.000	1	106.4470	0.000	1	108.3772	6.991	14	108.3772	6.991	14	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:2:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHO)(H)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHO)(H){2|C<3>}	O(CC[3]HH)(CC[6a]O)	106.4830	1.083	2	106.4830	1.174	2	108.3772	6.991	14	108.3772	6.991	14	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:2:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CHHO)(H)	O(CC[3]HH)(CC[3]O)	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CHHO)(H)	O(CC[3]HH)(CC[3]O)	108.7964	3.876	5	108.7964	15.023	5	108.3772	6.991	14	108.3772	6.991	14	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:2:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	O(CC[3]HH)(CNO)	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	O(CC[3]HH)(CNO)	108.7908	2.089	4	108.7908	4.364	4	108.3772	6.991	14	108.3772	6.991	14	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:2:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	O(CC[3]HH)(CC[6a]O)	108.3300	0.000	1	108.3300	0.000	1	108.3772	6.991	14	108.3772	6.991	14	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:2:4:4:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-3:	C(C[3]C[3]O[3]C)(OC)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]O[3]C)(OC)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	O(CC[3]HH)(CC[6a]O)	107.0230	0.000	1	107.0230	0.000	1	107.0230	0.000	1	107.0230	0.000	1	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	3:4:	C[3]-4:O-2:H-1:H-1:	C[3,4]-4:C[3]-4:C-4:H-1:	C[6a]-3:C-4:	C(C[3]C[3,4]C[3]H)(OC[6a])(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H)	O(C[6a]C[6a]2)(CC[3]HH)	C(C[3]C[3,4]C[3]H)(OC[6a])(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	O(C[6a]C[6a]2)(CC[3]HH)	113.2610	0.000	1	113.2610	0.000	1	113.2610	0.000	1	108.5533	3.453	9	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	3:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C-4:	C(C[3]C[3]2H)(OC[6a])(H)2	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	O(C[6a]C[6a]2)(CC[3]HH)	C(C[3]C[3]2H)(OC[6a])(H)2	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	O(C[6a]C[6a]2)(CC[3]HH)	108.1830	0.000	1	108.1830	0.000	1	107.9649	0.385	8	108.5533	3.453	9	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	3:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C-4:	C(C[3]C[3]2H)(OC[6a])(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	O(C[6a]C[6a]2)(CC[3]HH)	C(C[3]C[3]2H)(OC[6a])(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	O(C[6a]C[6a]2)(CC[3]HH)	107.9337	0.663	7	107.9337	0.440	7	107.9649	0.385	8	108.5533	3.453	9	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H){1|H<1>,2|C<4>}	O(CC[3]HH)(CC[6a]O)	111.4220	0.000	1	111.4220	0.000	1	108.3758	3.700	10	108.3758	3.700	10	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H)	O(CC[3]HH)(COO)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H){1|H<1>,2|C<4>}	O(CC[3]HH)(COO)	108.0070	0.000	1	108.0070	0.000	1	108.3758	3.700	10	108.3758	3.700	10	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	O(CC[3]HH)(CC[6a]O)	108.3810	0.000	1	108.3810	0.000	1	108.3758	3.700	10	108.3758	3.700	10	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	O(CC[3]HH)(CCO)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	O(CC[3]HH)(CCO)	106.8900	0.000	1	106.8900	0.000	1	108.3758	3.700	10	108.3758	3.700	10	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	O(CC[3]HH)(CC[5a]O)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	O(CC[3]HH)(CC[5a]O)	111.2920	0.000	1	111.2920	0.000	1	108.3758	3.700	10	108.3758	3.700	10	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	O(CC[3]HH)(CC[6a]O)	108.8150	0.486	2	108.8150	0.237	2	108.3758	3.700	10	108.3758	3.700	10	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H){1|C<3>,1|C<4>}	O(CC[3]HH)(CC[6a]O)	107.3240	0.000	1	107.3240	0.000	1	108.3758	3.700	10	108.3758	3.700	10	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H){2|C<3>}	O(CC[3]HH)(CC[6a]O)	106.4060	1.919	2	106.4060	3.683	2	108.3758	3.700	10	108.3758	3.700	10	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:3:	3:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C-4:	C(C[3]C[3]2C)(OC[6a])(H)2	C[3](C[3]C[3]HH)2(CHHO)(COO)	O(C[6a]C[6a]2)(CC[3]HH)	C(C[3]C[3]2C)(OC[6a])(H)2	C[3](C[3]C[3]HH)2(CHHO)(COO)	O(C[6a]C[6a]2)(CC[3]HH)	108.2930	0.000	1	108.2930	0.000	1	108.2930	0.000	1	108.2930	0.000	1	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:4:	3:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[6a]-3:C-4:	C(C[3]C[3]2C)(OC[6a])(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	O(C[6a]C[6a]2)(CC[3]HH)	C(C[3]C[3]2C)(OC[6a])(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	O(C[6a]C[6a]2)(CC[3]HH)	110.7272	1.580	4	110.7272	2.497	4	110.7272	2.497	4	110.7272	2.497	4	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:4:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-3:	C(C[3]C[3]2C)(OC)(H)2	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2C)(OC)(H)2	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	O(CC[3]HH)(CC[6a]O)	111.5670	0.000	1	111.5670	0.000	1	109.7430	6.654	2	109.7430	6.654	2	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:1:1:	4:4:4:4:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-3:	C(C[3]C[3]2C)(OC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2C)(OC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO){2|C<3>}	O(CC[3]HH)(CC[6a]O)	107.9190	0.000	1	107.9190	0.000	1	109.7430	6.654	2	109.7430	6.654	2	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:2:4:4:	4:2:4:1:	3:4:	C[3]-4:O-2:C-4:C-4:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C-4:	C(C[3]C[3]O[3]H)(OC[6a])(CH3)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCCO)(H)	O(C[6a]C[6a]2)(CC[3]CC)	C(C[3]C[3]O[3]H)(OC[6a])(CH3)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCCO)(H)	O(C[6a]C[6a]2)(CC[3]CC)	111.2540	0.000	1	111.2540	0.000	1	111.2540	0.000	1	111.2540	0.000	1	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:3:2:1:	4:3:4:1:	4:3:	C[3]-4:C-3:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C-3:	C(C[3]C[3]N[3]H)(COO)(OC)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	O(CC[3]CH)(COO)	C(C[3]C[3]N[3]H)(COO)(OC)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	O(CC[3]CH)(COO)	105.0140	0.000	1	105.0140	0.000	1	105.0140	0.000	1	105.0140	0.000	1	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:3:2:1:	4:4:2:1:	4:3:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C-4:C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OC)(H)	C[3](C[3]C[6a]O[3]H)(CC[6a]HO)(O[3]C[3])(H)	O(CC[6a]C[3]H)(CC[5,5,6]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OC)(H)	C[3](C[3]C[6a]O[3]H)(CC[6a]HO)(O[3]C[3])(H){2|C<3>}	O(CC[6a]C[3]H)(CC[5,5,6]O)	106.6890	0.000	1	106.6890	0.000	1	106.6890	0.000	1	106.6890	0.000	1	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	3:4:4:1:	4:3:	C[3]-4:C-4:O-2:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]N[3]H)(CH3)(OC)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H)	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]N[3]H)(CH3)(OC)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H){2|C<3>}	O(CC[3]CH)(CC[6a]O)	106.1270	0.000	1	106.1270	0.000	1	106.1270	0.000	1	106.1270	0.000	1	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:3:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:	C(C[3]C[3]O[3]H)(CCCH)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(CCO)	C(C[3]C[3]O[3]H)(CCCH)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(CCO)	106.7940	0.000	1	106.7940	0.000	1	106.7750	0.776	4	106.1148	4.640	8	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:3:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(CCO)	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(CCO)	107.2390	1.000	2	107.2390	1.000	2	106.7750	0.776	4	106.1148	4.640	8	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:3:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(CC[6a]O)	105.8280	0.000	1	105.8280	0.000	1	106.7750	0.776	4	106.1148	4.640	8	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:3:	C[3]-4:C-4:O-2:H-1:	C[3]-4:S[3]-2:C-4:H-1:	C-4:C-3:	C(C[3]C[3]S[3]H)(CCHO)(OC)(H)	C[3](C[3]C[6a]S[3]C)(S[3]C[3])(CCHO)(H)	O(CC[3]CH)(CCO)	C(C[3]C[3]S[3]H)(CCHO)(OC)(H)	C[3](C[3]C[6a]S[3]C)(S[3]C[3])(CCHO)(H){2|C<3>}	O(CC[3]CH)(CCO)	103.7680	0.000	1	103.7680	0.000	1	103.7680	0.000	1	106.1148	4.640	8	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:3:	C[3]-4:C[5]-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	O(CC[3]C[5]H)(CC[3]O)	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	O(CC[3]C[5]H)(CC[3]O)	104.2955	2.258	2	104.2955	5.098	2	104.2955	5.098	2	106.1148	4.640	8	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:3:	C[3]-4:P-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:	C(C[3]C[3]O[3]H)(PO3)(OC)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHOP)(H)	O(CC[3]HP)(CNO)	C(C[3]C[3]O[3]H)(PO3)(OC)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHOP)(H){2|C<3>}	O(CC[3]HP)(CNO)	109.4590	0.000	1	109.4590	0.000	1	109.4590	0.000	1	106.1148	4.640	8	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:2:4:4:	4:3:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-3:	C(C[3]C[3]O[3]C)(CC[5]HH)(OC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	O(CC[3]CH)(CCO)	C(C[3]C[3]O[3]C)(CC[5]HH)(OC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	O(CC[3]CH)(CCO)	108.8160	0.000	1	108.8160	0.000	1	108.8160	0.000	1	106.6605	9.292	2	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:2:4:4:	4:3:	C[3]-4:C[5]-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:C-3:	C(C[3]C[3]O[3]C)(C[5]C[5]2H)(OC)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CC[5]HO)(CCHH)	O(CC[3]C[5]H)(CCO)	C(C[3]C[3]O[3]C)(C[5]C[5]2H)(OC)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CC[5]HO)(CCHH)	O(CC[3]C[5]H)(CCO)	104.5050	0.000	1	104.5050	0.000	1	104.5050	0.000	1	106.6605	9.292	2	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:3:4:1:	4:3:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-3:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)(CC[5]HH)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]2H)(CC[5]HH)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	O(CC[3]CH)(CC[6a]O)	108.4900	0.000	1	108.4900	0.000	1	108.4900	0.000	1	108.1080	0.292	2	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:3:4:1:	4:3:	C[3]-4:C-4:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C-3:	C(C[3]C[3]N[3]H)(CCCH)(OC)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]N[3]H)(CCCH)(OC)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	O(CC[3]CH)(CC[6a]O)	107.7260	0.000	1	107.7260	0.000	1	107.7260	0.000	1	108.1080	0.292	2	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	3:4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-3:C-4:	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	O(CC[5,5,6]O)(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	O(CC[5,5,6]O)(CC[3]CH)	104.4680	0.000	1	104.4680	0.000	1	104.9590	0.287	3	104.9590	0.287	3	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	3:4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-3:C-4:	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	O(CC[5,5,6]O)(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	O(CC[5,5,6]O)(CC[3]CH)	104.8790	0.000	1	104.8790	0.000	1	104.9590	0.287	3	104.9590	0.287	3	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	3:4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-3:C-4:	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	O(CC[5,5,6]O)(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	O(CC[5,5,6]O)(CC[3]CH)	105.5300	0.000	1	105.5300	0.000	1	104.9590	0.287	3	104.9590	0.287	3	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:3:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)(CC[6]HH)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(CC[3]CH)(CCO)	C(C[3]C[3]2H)(CC[6]HH)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(CC[3]CH)(CCO)	108.4245	0.220	2	108.4245	0.048	2	107.0886	4.669	5	106.8093	5.094	10	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:3:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(CC[3]CH)(CNO)	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(CC[3]CH)(CNO)	107.3010	2.319	2	107.3010	5.379	2	107.0886	4.669	5	106.8093	5.094	10	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:3:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H)	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H){2|C<3>}	O(CC[3]CH)(CC[6a]O)	103.9920	0.000	1	103.9920	0.000	1	107.0886	4.669	5	106.8093	5.094	10	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:3:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)2(OC)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	O(CC[3]2H)(CC[6a]O)	C(C[3]C[3]2H)2(OC)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	O(CC[3]2H)(CC[6a]O)	107.0950	2.583	4	107.0950	6.669	4	107.0950	6.669	4	106.8093	5.094	10	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP2_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:3:	C[3]-4:C[6]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:	C(C[3]C[3]2H)(C[6]C[6]2H)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H)	O(CC[3]C[6]H)(CC[6a]O)	C(C[3]C[3]2H)(C[6]C[6]2H)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H){2|C<3>}	O(CC[3]C[6]H)(CC[6a]O)	104.2700	0.000	1	104.2700	0.000	1	104.2700	0.000	1	106.8093	5.094	10	107.7533	5.405	75	107.7718	5.276	85
490	486	893	0:SP3_SP3_SP3	C	C[3,5]	O	4:2:1:1:	4:3:2:4:	4:4:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[5]-3:O[3]-2:C-4:	C-4:Si-4:	C(C[3,5]C[3,5]C[5]O[3])(OSi)(H)2	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5,5]O)(O[3]C[3,5])(CHHO)	O(CC[3,5]HH)(SiC[6a]2C)	C(C[3,5]C[3,5]C[5]O[3])(OSi)(H)2	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5,5]O)(O[3]C[3,5])(CHHO){1|C<4>,1|H<1>,2|N<2>}	O(CC[3,5]HH)(SiC[6a]2C)	108.8475	0.185	2	108.8475	0.034	2	108.8475	0.034	2	108.8475	0.034	2	109.8442	2.173	13	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,5]	O	4:2:1:1:	4:4:2:4:	4:1:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C-4:H-1:	C(C[3,5]C[3,5]C[3]O[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO)	O(CC[3,5]HH)(H)	C(C[3,5]C[3,5]C[3]O[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO){1|N<3>,1|O<2>,2|H<1>}	O(CC[3,5]HH)(H)	112.2740	0.000	1	111.0187	3.029	3	111.0187	3.029	3	111.0187	3.029	3	109.8442	2.173	13	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,5]	O	4:2:1:1:	4:4:2:4:	4:1:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C-4:H-1:	C(C[3,5]C[3,5]C[3]O[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO)	O(CC[3,5]HH)(H)	C(C[3,5]C[3,5]C[3]O[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO){1|N<3>,3|H<1>}	O(CC[3,5]HH)(H)	110.3910	1.922	2	111.0187	3.029	3	111.0187	3.029	3	111.0187	3.029	3	109.8442	2.173	13	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,5]	O	4:2:1:1:	4:4:4:4:	4:1:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:H-1:	C(C[3,5]C[3,5]C[3]C[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]F)(C[3]C[3,5]HH)(C[5]O[5]CH)(CHHO)	O(CC[3,5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]F)(C[3]C[3,5]HH)(C[5]O[5]CH)(CHHO){1|H<1>,1|N<3>}	O(CC[3,5]HH)(H)	107.8700	0.000	1	107.8700	0.000	1	110.1953	4.095	3	110.1953	4.095	3	109.8442	2.173	13	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,5]	O	4:2:1:1:	4:4:4:4:	4:1:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:H-1:	C(C[3,5]C[3,5]C[3]C[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO)	O(CC[3,5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO){1|N<3>,1|O<2>,2|H<1>}	O(CC[3,5]HH)(H)	111.3580	0.280	2	111.3580	0.078	2	110.1953	4.095	3	110.1953	4.095	3	109.8442	2.173	13	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,5]	O	4:2:1:1:	4:4:4:4:	4:4:	C[3,5]-4:O-2:H-1:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-4:	C-4:Si-4:	C(C[3,5]C[3,5,5]C[3,5]C[5])(OSi)(H)2	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]CH)(CHHO)	O(CC[3,5]HH)(SiC3)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OSi)(H)2	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]CH)(CHHO){1|C<4>,1|O<1>,3|H<1>}	O(CC[3,5]HH)(SiC3)	108.6430	0.058	2	108.6430	0.003	2	108.6430	0.003	2	108.9317	0.252	3	109.8442	2.173	13	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,5]	O	4:2:1:1:	4:4:4:4:	4:4:	C[3,5]-4:O-2:H-1:H-1:	C[3,5,5]-4:C[3]-4:C[5]-4:C-4:	C-4:C-4:	C(C[3,5]C[3,5,5]C[3]C[5])(OC)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CH)(CHHO)	O(CC[3,5]HH)(CH3)	C(C[3,5]C[3,5,5]C[3]C[5])(OC)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CH)(CHHO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(CC[3,5]HH)(CH3)	109.5090	0.000	1	109.5090	0.000	1	109.5090	0.000	1	108.9317	0.252	3	109.8442	2.173	13	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,5]	O	4:3:2:1:	4:3:2:4:	4:1:	C[3,5]-4:C[6a]-3:O-2:H-1:	C[3,5]-4:C[5]-3:O[3]-2:C-4:	C-4:H-1:	C(C[3,5]C[3,5]C[5]O[3])(C[6a]C[6a]2)(OH)(H)	C[3,5](C[3,5]C[5,5,6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,5])(CC[6a]HO)	O(CC[3,5]C[6a]H)(H)	C(C[3,5]C[3,5]C[5]O[3])(C[6a]C[6a]2)(OH)(H)	C[3,5](C[3,5]C[5,5,6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,5])(CC[6a]HO){2|C<4>,2|H<1>}	O(CC[3,5]C[6a]H)(H)	110.9920	0.000	1	110.9920	0.000	1	110.9920	0.000	1	110.9920	0.000	1	109.8442	2.173	13	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,5]	O	4:4:2:1:	4:4:2:4:	4:1:	C[3,5]-4:C-4:O-2:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-4:	C-4:H-1:	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(OH)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCHO)	O(CC[3,5]CH)(H)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(OH)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCHO){1|C<3>,2|C<4>,4|H<1>}	O(CC[3,5]CH)(H)	108.8510	0.000	1	108.8510	0.000	1	108.8510	0.000	1	108.8510	0.000	1	109.8442	2.173	13	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,6]	O	4:2:1:1:	4:2:3:4:	4:4:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:S-4:	C(C[3,6]C[3,6]C[6]O[3])(OS)(H)2	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(CHHO)	O(CC[3,6]HH)(SC[6a]OO)	C(C[3,6]C[3,6]C[6]O[3])(OS)(H)2	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(CHHO){2|C<4>,2|H<1>}	O(CC[3,6]HH)(SC[6a]OO)	106.4280	0.000	1	106.4280	0.000	1	106.4280	0.000	1	106.4280	0.000	1	110.7953	10.362	9	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,6]	O	4:2:1:1:	4:3:4:4:	4:4:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C-4:Si-4:	C(C[3,6]C[3,6]C[6]N[3])(OSi)(H)2	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CHHO)	O(CC[3,6]HH)(SiCCO)	C(C[3,6]C[3,6]C[6]N[3])(OSi)(H)2	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CHHO){2|C<4>,3|H<1>}	O(CC[3,6]HH)(SiCCO)	107.1550	0.000	1	107.1550	0.000	1	107.1550	0.000	1	107.1550	0.000	1	110.7953	10.362	9	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,6]	O	4:2:1:1:	4:4:2:4:	4:1:	C[3,6]-4:O-2:H-1:H-1:	C[3,5,6]-4:C[6]-4:O[3]-2:C-4:	C-4:H-1:	C(C[3,6]C[3,5,6]C[6]O[3])(OH)(H)2	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(C[6]C[3,6]CH)(O[3]C[3,5,6])(CHHO)	O(CC[3,6]HH)(H)	C(C[3,6]C[3,5,6]C[6]O[3])(OH)(H)2	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(C[6]C[3,6]CH)(O[3]C[3,5,6])(CHHO){1|O<2>,2|H<1>,5|C<4>}	O(CC[3,6]HH)(H)	114.6320	0.000	1	114.6320	0.000	1	114.6320	0.000	1	113.1610	4.328	2	110.7953	10.362	9	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,6]	O	4:2:1:1:	4:4:2:4:	4:1:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:H-1:	C(C[3,6]C[3,6]C[6]O[3])(OH)(H)2	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]HO)(O[3]C[3,6])(CHHO)	O(CC[3,6]HH)(H)	C(C[3,6]C[3,6]C[6]O[3])(OH)(H)2	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]HO)(O[3]C[3,6])(CHHO){1|H<1>,2|C<4>,2|O<2>}	O(CC[3,6]HH)(H)	111.6900	0.000	1	111.6900	0.000	1	111.6900	0.000	1	113.1610	4.328	2	110.7953	10.362	9	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,6]	O	4:2:1:1:	4:4:2:4:	4:4:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:C-4:	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CHHO)	O(CC[3,6]HH)(CC[6a]HH)	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CHHO){1|O<2>,2|C<4>,2|H<1>}	O(CC[3,6]HH)(CC[6a]HH)	109.0670	0.000	1	109.0670	0.000	1	109.0670	0.000	1	109.0670	0.000	1	110.7953	10.362	9	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,6]	O	4:2:1:1:	4:4:4:4:	4:4:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:C-4:	C(C[3,6]C[3,6]C[3]C[6])(OC)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(CHHO)	O(CC[3,6]HH)(CH3)	C(C[3,6]C[3,6]C[3]C[6])(OC)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(CHHO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[3,6]HH)(CH3)	113.8490	0.000	1	113.8490	0.000	1	113.8490	0.000	1	113.8490	0.000	1	110.7953	10.362	9	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,6]	O	4:2:2:1:	4:4:2:4:	4:1:	C[3,6]-4:C-2:O-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:H-1:	C(C[3,6]C[3,6]C[6]O[3])(CC)(OH)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCHO)	O(CC[3,6]CH)(H)	C(C[3,6]C[3,6]C[6]O[3])(CC)(OH)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCHO){1|C<4>,4|H<1>}	O(CC[3,6]CH)(H)	112.7330	0.000	1	112.7330	0.000	1	112.7330	0.000	1	112.7330	0.000	1	110.7953	10.362	9	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,6]	O	4:3:2:1:	4:2:3:4:	4:4:	C[3,6]-4:C-3:O-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:C-4:	C(C[3,6]C[3,6]C[6]O[3])(COO)(OC)(H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHO)	O(CC[3,6]CH)(CH3)	C(C[3,6]C[3,6]C[6]O[3])(COO)(OC)(H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHO){1|C<3>,1|C<4>,2|O<2>}	O(CC[3,6]CH)(CH3)	107.7210	0.000	1	107.7210	0.000	1	107.7210	0.000	1	107.7210	0.000	1	110.7953	10.362	9	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3,6]	O	4:4:2:1:	4:4:2:4:	4:1:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:H-1:	C(C[3,6]C[3,6]C[6]O[3])(C[3]C[3]O[3]H)(OH)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HO)(O[3]C[3,6])(CC[3]HO)	O(CC[3,6]C[3]H)(H)	C(C[3,6]C[3,6]C[6]O[3])(C[3]C[3]O[3]H)(OH)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HO)(O[3]C[3,6])(CC[3]HO){2|H<1>,3|C<4>}	O(CC[3,6]C[3]H)(H)	113.8830	0.000	1	113.8830	0.000	1	113.8830	0.000	1	113.8830	0.000	1	110.7953	10.362	9	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	3:3:4:2:	4:4:4:1:	4:1:	C[6a]-3:C[6a]-3:C[3]-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[6a]C[6a]2)2(C[3]C[3]2H)(OH)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	O(CC[6a]2C[3])(H)	C(C[6a]C[6a]2)2(C[3]C[3]2H)(OH)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	O(CC[6a]2C[3])(H)	112.0030	0.004	2	112.0030	0.000	2	111.9203	0.021	3	111.9203	0.021	3	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	3:3:4:2:	4:4:4:1:	4:1:	C[6a]-3:C[6a]-3:C[3]-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[6a]C[6a]2)2(C[3]C[3]2H)(OH)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H)	O(CC[6a]2C[3])(H)	C(C[6a]C[6a]2)2(C[3]C[3]2H)(OH)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H){1|H<1>,2|S<2>}	O(CC[6a]2C[3])(H)	111.7550	0.000	1	111.7550	0.000	1	111.9203	0.021	3	111.9203	0.021	3	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	3:4:2:1:	4:3:4:4:	4:1:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-3:C-4:C-4:	C-4:H-1:	C(C[6a]C[6a]2)(C[3]C[3]2C)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	O(CC[6a]C[3]H)(H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	O(CC[6a]C[3]H)(H)	110.2630	0.000	1	110.2630	0.000	1	110.2630	0.000	1	110.2630	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	3:4:2:1:	4:4:4:1:	4:1:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	O(CC[6a]C[3]H)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	O(CC[6a]C[3]H)(H)	106.8740	0.000	1	106.8740	0.000	1	108.8540	7.841	2	108.8540	7.841	2	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	3:4:2:1:	4:4:4:1:	4:1:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H)	O(CC[6a]C[3]H)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H){1|C<4>,2|C<3>,2|S<2>}	O(CC[6a]C[3]H)(H)	110.8340	0.000	1	110.8340	0.000	1	108.8540	7.841	2	108.8540	7.841	2	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	3:4:2:1:	4:4:4:1:	4:4:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(OC)(H)	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	O(CC[6a]C[3]H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(OC)(H)	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	O(CC[6a]C[3]H)2	105.9310	0.000	1	105.9310	0.000	1	105.9310	0.000	1	105.9310	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	3:4:2:4:	4:4:	C[3]-4:O-2:H-1:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C-4:C-4:	C(C[3]C[6a]C[3]O[3])(OC)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO)	O(CC[5a]C[6a]H)(CC[3]HH)	C(C[3]C[6a]C[3]O[3])(OC)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO){2|C<3>,2|H<1>}	O(CC[5a]C[6a]H)(CC[3]HH)	112.5730	0.000	1	112.5730	0.000	1	111.8070	1.174	2	113.7597	13.171	4	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	3:4:2:4:	4:4:	C[3]-4:O-2:H-1:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C-4:C-4:	C(C[3]C[6a]C[3]O[3])(OC)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO)	O(CC[6a]CH)(CC[3]HH)	C(C[3]C[6a]C[3]O[3])(OC)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO){2|C<3>,2|H<1>}	O(CC[6a]CH)(CC[3]HH)	111.0410	0.000	1	111.0410	0.000	1	111.8070	1.174	2	113.7597	13.171	4	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	3:4:2:4:	4:4:	C[3]-4:O-2:H-1:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C[6]-4:C-4:	C(C[3]C[6a]C[3]O[3])(OC[6])(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO)	O(C[6]C[6,6a]N[6]H)(CC[3]HH)	C(C[3]C[6a]C[3]O[3])(OC[6])(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO){2|C<3>,2|H<1>}	O(C[6]C[6,6a]N[6]H)(CC[3]HH)	115.7125	4.805	2	115.7125	23.086	2	115.7125	23.086	2	113.7597	13.171	4	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	3:4:4:1:	4:4:	C[3]-4:O-2:H-1:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C-4:C-4:	C(C[3]C[3]N[3]H)(OC)(H)2	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H)	O(CC[3]HH)(CCHO)	C(C[3]C[3]N[3]H)(OC)(H)2	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H){2|C<3>}	O(CC[3]HH)(CCHO)	114.6545	2.393	6	114.6545	5.728	6	114.6545	5.728	6	114.6545	5.728	6	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	3:4:4:4:	4:4:	C[3]-4:O-2:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C-4:	C(C[3]C[6a]C[3]2)(OC[3])(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CHHO)	O(C[3]C[3]2H)(CC[3]HH)	C(C[3]C[6a]C[3]2)(OC[3])(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CHHO){2|C<3>,2|H<1>}	O(C[3]C[3]2H)(CC[3]HH)	110.8940	0.000	1	110.8940	0.000	1	110.8940	0.000	1	110.8940	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:2:4:3:	4:3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-3:	C-4:N-3:	C(C[3]C[3]O[3]C)(ON)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	O(CC[3]HH)(NCH)	C(C[3]C[3]O[3]C)(ON)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	O(CC[3]HH)(NCH)	107.3390	0.024	2	107.3390	0.001	2	107.3390	0.001	2	107.3390	0.001	2	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:2:4:4:	4:1:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:H-1:	C(C[3]C[3]O[3]C)(OH)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CHHO)(CH3)	O(CC[3]HH)(H)	C(C[3]C[3]O[3]C)(OH)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CHHO)(CH3){1|C<4>,1|H<1>,1|N<3>}	O(CC[3]HH)(H)	111.0240	0.000	1	111.0240	0.000	1	111.0240	0.000	1	111.0240	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:2:4:4:	4:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	Si-4:C-4:	C(C[3]C[3]O[3]C)(OSi)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	O(SiC[6a]2C)(CC[3]HH)	C(C[3]C[3]O[3]C)(OSi)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	O(SiC[6a]2C)(CC[3]HH)	108.6620	0.000	1	108.6620	0.000	1	108.6620	0.000	1	108.6620	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:3:4:1:	4:1:	C[3]-4:O-2:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:	C(C[3]C[3]N[3]H)(OH)(H)2	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CHHO)(H)	O(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(OH)(H)2	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CHHO)(H){2|C<3>}	O(CC[3]HH)(H)	110.5230	0.000	1	110.5230	0.000	1	110.5230	0.000	1	110.5230	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:3:4:1:	4:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C-4:	C(C[3]C[3]N[3]H)(OC)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	O(CC[6a]HH)(CC[3]HH)	C(C[3]C[3]N[3]H)(OC)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	O(CC[6a]HH)(CC[3]HH)	106.8237	1.451	3	106.8237	2.105	3	110.5460	27.033	5	109.4611	16.152	9	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:3:4:1:	4:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C-4:	C(C[3]C[3]N[3]H)(OC)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	O(CC[3]HH)(CHHO)	C(C[3]C[3]N[3]H)(OC)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	O(CC[3]HH)(CHHO)	116.1295	0.039	2	116.1295	0.002	2	110.5460	27.033	5	109.4611	16.152	9	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:3:4:1:	4:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:Si-4:	C(C[3]C[3]N[3]H)(OSi)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	O(CC[3]HH)(SiC3)	C(C[3]C[3]N[3]H)(OSi)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	O(CC[3]HH)(SiC3)	108.1050	1.617	4	108.1050	2.615	4	108.1050	2.615	4	109.4611	16.152	9	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:1:	C[3]-4:O-2:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3,6]C[3]H)(OH)(H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H)	O(CC[3]HH)(H)	C(C[3]C[3,6]C[3]H)(OH)(H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|O<1>,1|O<2>}	O(CC[3]HH)(H)	107.0540	0.000	1	107.0540	0.000	1	109.7770	5.993	3	110.5897	2.789	13	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:1:	C[3]-4:O-2:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3,6]C[3]H)(OH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	O(CC[3]HH)(H)	C(C[3]C[3,6]C[3]H)(OH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[3]HH)(H)	110.4810	0.000	1	111.1385	0.865	2	109.7770	5.993	3	110.5897	2.789	13	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:1:	C[3]-4:O-2:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3,6]C[3]H)(OH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	O(CC[3]HH)(H)	C(C[3]C[3,6]C[3]H)(OH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	O(CC[3]HH)(H)	111.7960	0.000	1	111.1385	0.865	2	109.7770	5.993	3	110.5897	2.789	13	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:1:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(OH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	O(CC[3]HH)(H)	C(C[3]C[3]2H)(OH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	O(CC[3]HH)(H)	109.6740	1.022	2	109.6740	1.045	2	110.8335	2.100	10	110.5897	2.789	13	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:1:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(OH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	O(CC[3]HH)(H)	C(C[3]C[3]2H)(OH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	O(CC[3]HH)(H)	110.9292	1.010	4	110.9292	1.020	4	110.8335	2.100	10	110.5897	2.789	13	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:1:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(OH)(H)2	C[3](C[3]C[6a]C[3]H)2(CHHO)(H)	O(CC[3]HH)(H)	C(C[3]C[3]2H)(OH)(H)2	C[3](C[3]C[6a]C[3]H)2(CHHO)(H){4|C<3>}	O(CC[3]HH)(H)	111.3175	1.927	4	111.3175	3.711	4	110.8335	2.100	10	110.5897	2.789	13	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:2:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:S-2:	C(C[3]C[3]2H)(OS)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	O(CC[3]HH)(SC[6a])	C(C[3]C[3]2H)(OS)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	O(CC[3]HH)(SC[6a])	107.5960	0.000	1	107.5960	0.000	1	107.5960	0.000	1	107.5960	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	O(CC[6a]CH)(CC[3]HH)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	O(CC[6a]CH)(CC[3]HH)	115.1460	0.000	1	115.1460	0.000	1	109.0132	10.778	6	108.8948	7.596	9	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CH)2(CHHO)(H)	O(CC[6a]HH)(CC[3]HH)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CH)2(CHHO)(H)	O(CC[6a]HH)(CC[3]HH)	106.2980	0.454	2	106.2980	0.206	2	109.0132	10.778	6	108.8948	7.596	9	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	O(CN[6a]HH)(CC[3]HH)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	O(CN[6a]HH)(CC[3]HH)	109.0255	0.893	2	109.0255	0.798	2	109.0132	10.778	6	108.8948	7.596	9	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H)	O(CC[6a]HH)(CC[3]HH)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H){2|C<3>,2|O<2>}	O(CC[6a]HH)(CC[3]HH)	108.2860	0.000	1	108.2860	0.000	1	109.0132	10.778	6	108.8948	7.596	9	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:Si-4:	C(C[3]C[3]2H)(OSi)(H)2	C[3](C[3]C[3]CH)2(CHHO)(H)	O(CC[3]HH)(SiC3)	C(C[3]C[3]2H)(OSi)(H)2	C[3](C[3]C[3]CH)2(CHHO)(H)	O(CC[3]HH)(SiC3)	107.8185	1.549	2	107.8185	2.400	2	107.8185	2.400	2	108.8948	7.596	9	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:1:	4:4:	C[3]-4:O-2:H-1:H-1:	P[3]-4:C[3]-4:C-4:H-1:	C-4:Si-4:	C(C[3]C[3]P[3]H)(OSi)(H)2	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H)	O(CC[3]HH)(SiC3)	C(C[3]C[3]P[3]H)(OSi)(H)2	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H){4|C<3>}	O(CC[3]HH)(SiC3)	110.3370	0.000	1	110.3370	0.000	1	110.3370	0.000	1	108.8948	7.596	9	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:3:	4:1:	C[3]-4:O-2:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C-4:H-1:	C(C[3]C[3,6]2C)(OH)(H)2	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO)	O(CC[3]HH)(H)	C(C[3]C[3,6]2C)(OH)(H)2	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO){1|H<1>,3|C<3>}	O(CC[3]HH)(H)	108.1930	0.000	1	108.1930	0.000	1	108.1930	0.000	1	108.1930	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:4:	4:1:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:H-1:	C(C[3]C[3]2C)(OH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3)	O(CC[3]HH)(H)	C(C[3]C[3]2C)(OH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>}	O(CC[3]HH)(H)	112.4880	0.000	1	112.4880	0.000	1	112.4880	0.000	1	112.4880	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:1:1:	4:4:4:4:	4:4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-4:	C(C[3]C[3]2C)(OC)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	O(CC[3]HH)(CCHH)	C(C[3]C[3]2C)(OC)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	O(CC[3]HH)(CCHH)	108.4180	0.000	1	108.4180	0.000	1	108.4180	0.000	1	108.4180	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:2:1:	4:2:4:1:	4:1:	C[3]-4:C-2:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:	C(C[3]C[3]O[3]H)(CC)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CC)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	109.7860	0.000	1	109.7860	0.000	1	109.7860	0.000	1	109.7860	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:2:1:	4:3:4:4:	4:1:	C[3]-4:C-2:O-2:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:H-1:	C(C[3]C[3]N[3]C)(CC)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	O(CC[3]CH)(H)	C(C[3]C[3]N[3]C)(CC)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	O(CC[3]CH)(H)	112.5875	1.723	2	112.5875	2.969	2	112.5875	2.969	2	112.5875	2.969	2	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:2:1:	4:4:4:1:	4:4:	C[3]-4:O-2:O-2:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:C-4:	C(C[3]C[3,5]2H)(OC)2(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(H)	O(CC[3]HO)(CH3)	C(C[3]C[3,5]2H)(OC)2(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(H){2|C<3>,2|H<1>}	O(CC[3]HO)(CH3)	109.3620	6.141	2	109.3620	37.706	2	109.3620	37.706	2	110.0903	11.163	6	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:2:1:	4:4:4:1:	4:4:	C[3]-4:O-2:O-2:H-1:	C[3]-4:C[3]-4:C-4:Br-1:	C-4:C-4:	C(C[3]C[3]2Br)(OC)2(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHOO)(Br)	O(CC[3]HO)(CH3)	C(C[3]C[3]2Br)(OC)2(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHOO)(Br)	O(CC[3]HO)(CH3)	110.4545	2.347	4	110.4545	5.506	4	110.4545	5.506	4	110.0903	11.163	6	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:2:2:1:	4:4:4:4:	4:1:	C[3]-4:C-2:O-2:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:H-1:	C(C[3]C[3]2C)(CN)(OH)(H)	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCHO)(CH3)	O(CC[3]CH)(H)	C(C[3]C[3]2C)(CN)(OH)(H)	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCHO)(CH3)	O(CC[3]CH)(H)	109.3220	0.000	1	109.3220	0.000	1	109.3220	0.000	1	109.3220	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:2:1:	4:2:4:1:	4:1:	C[3]-4:C-3:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	106.4210	0.000	1	106.4210	0.000	1	106.4210	0.000	1	106.4210	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:2:1:	4:3:4:1:	4:1:	C[3]-4:C-3:O-2:H-1:	C[3]-4:C[3]-3:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(COO)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(COO)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	O(CC[3]CH)(H)	111.5420	0.000	1	111.5420	0.000	1	111.5420	0.000	1	108.2686	3.619	5	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:2:1:	4:3:4:1:	4:1:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H)	O(CC[6a]C[3]H)(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H){2|C<3>}	O(CC[6a]C[3]H)(H)	107.0775	0.716	2	107.0775	0.513	2	107.4502	0.360	4	108.2686	3.619	5	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:2:1:	4:3:4:1:	4:1:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H)	O(CC[6a]C[3]H)(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H){2|C<3>}	O(CC[6a]C[3]H)(H)	107.9000	0.000	1	107.9000	0.000	1	107.4502	0.360	4	108.2686	3.619	5	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:2:1:	4:3:4:1:	4:1:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	O(CC[6a]C[3]H)(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	O(CC[6a]C[3]H)(H)	107.7460	0.000	1	107.7460	0.000	1	107.4502	0.360	4	108.2686	3.619	5	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:2:1:	4:4:2:1:	4:1:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C-4:H-1:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	O(CC[6a]C[3]H)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	O(CC[6a]C[3]H)(H)	108.9677	1.577	3	108.9677	2.486	3	110.2718	4.436	5	110.2718	4.436	5	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:2:1:	4:4:2:1:	4:1:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C-4:H-1:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CH)(CC[6a]HO)(O[3]C[3])(H)	O(CC[6a]C[3]H)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CH)(CC[6a]HO)(O[3]C[3])(H)	O(CC[6a]C[3]H)(H)	112.2280	0.124	2	112.2280	0.015	2	110.2718	4.436	5	110.2718	4.436	5	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:2:1:	4:4:2:1:	4:4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C-4:Si-4:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OSi)(H)	C[3](C[3]O[3]NS)(CC[6a]HO)(O[3]C[3])(H)	O(CC[6a]C[3]H)(SiC3)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OSi)(H)	C[3](C[3]O[3]NS)(CC[6a]HO)(O[3]C[3])(H)	O(CC[6a]C[3]H)(SiC3)	106.1160	0.000	1	106.1160	0.000	1	106.1160	0.000	1	106.1160	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:2:1:	4:4:4:1:	4:1:	C[3]-4:C-3:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(CCH)(OH)(H)	C[3](C[3]C[3]HH)2(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CCH)(OH)(H)	C[3](C[3]C[3]HH)2(CCHO)(H)	O(CC[3]CH)(H)	106.5830	0.000	1	106.5830	0.000	1	107.0870	0.508	2	107.4000	0.548	3	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:2:1:	4:4:4:1:	4:1:	C[3]-4:C-3:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(CCO)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CCO)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	O(CC[3]CH)(H)	107.5910	0.000	1	107.5910	0.000	1	107.0870	0.508	2	107.4000	0.548	3	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:2:1:	4:4:4:1:	4:1:	C[3]-4:C[6a]-3:O-2:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H)	O(CC[6a]C[3]H)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H){4|C<3>}	O(CC[6a]C[3]H)(H)	108.0260	0.000	1	108.0260	0.000	1	108.0260	0.000	1	107.4000	0.548	3	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:2:1:	4:4:4:1:	4:4:	C[3]-4:C-3:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:	C(C[3]C[3]2H)(CBrP)(OC)(H)	C[3](C[3]C[3]HH)2(CCHO)(H)	O(CC[3]CH)(CH3)	C(C[3]C[3]2H)(CBrP)(OC)(H)	C[3](C[3]C[3]HH)2(CCHO)(H)	O(CC[3]CH)(CH3)	108.5100	0.000	1	108.5100	0.000	1	108.5100	0.000	1	108.5100	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:3:2:	3:3:4:1:	4:1:	C[3]-4:C[6a]-3:C[6a]-3:O-2:	C[3]-3:N[3]-3:C-4:H-1:	C-4:H-1:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	O(CC[6a]2C[3])(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	O(CC[6a]2C[3])(H)	108.6265	0.405	4	108.6265	0.164	4	108.6265	0.164	4	108.6265	0.164	4	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:3:2:	3:4:4:1:	4:1:	C[3]-4:C[6a]-3:C[6a]-3:O-2:	N[3]-3:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	C[3](N[3]C[3]C[5])(C[3]N[3]HH)(CC[6a]2O)(H)	O(CC[6a]2C[3])(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	C[3](N[3]C[3]C[5])(C[3]N[3]HH)(CC[6a]2O)(H){1|H<1>,2|C<3>}	O(CC[6a]2C[3])(H)	108.8060	0.000	1	108.8060	0.000	1	108.8060	0.000	1	108.8060	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:3:2:	4:3:4:1:	4:1:	C[3]-4:C[6a]-3:C[6a]-3:O-2:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CC[6a]2O)(H)	O(CC[6a]2C[3])(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OH)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CC[6a]2O)(H)	O(CC[6a]2C[3])(H)	106.0970	0.000	1	106.0970	0.000	1	106.0970	0.000	1	106.0970	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:3:2:	4:3:4:1:	4:4:	C[3]-4:C[6a]-3:C[6a]-3:O-2:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OC)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]2O)(H)	O(CC[6a]2C[3])(CH3)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)2(OC)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]2O)(H)	O(CC[6a]2C[3])(CH3)	109.3120	0.000	1	109.3120	0.000	1	109.3120	0.000	1	109.3120	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:3:2:	4:4:2:4:	4:1:	C[3]-4:C[6a]-3:C[6a]-3:O-2:	C[3]-4:C-4:O[3]-2:C-4:	C-4:H-1:	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)2(OH)	C[3](C[3]O[3]CC)(CC[6a]2O)(O[3]C[3])(CCHH)	O(CC[6a]2C[3])(H)	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)2(OH)	C[3](C[3]O[3]CC)(CC[6a]2O)(O[3]C[3])(CCHH)	O(CC[6a]2C[3])(H)	110.6490	0.038	2	110.6490	0.001	2	110.6490	0.001	2	110.6490	0.001	2	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:4:2:	4:3:4:1:	4:1:	C[3]-4:C[6a]-3:P-4:O-2:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(PO3)(OH)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]OP)(H)	O(CC[6a]C[3]P)(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(PO3)(OH)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]OP)(H){2|C<3>}	O(CC[6a]C[3]P)(H)	110.1090	0.000	1	110.1090	0.000	1	110.1090	0.000	1	110.1090	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:3:4:2:	4:4:4:1:	4:1:	C[3]-4:C[6a]-3:C-4:O-2:	C[3,5]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(CH3)(OH)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H)	O(CC[6a]C[3]C)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(CH3)(OH)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H){4|C<3>}	O(CC[6a]C[3]C)(H)	108.0960	0.000	1	108.0960	0.000	1	108.0960	0.000	1	108.0960	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	3:4:4:4:	4:1:	C[3]-4:C-4:O-2:H-1:	N[3]-3:C[3]-4:C-4:C-4:	C-4:H-1:	C(C[3]C[3]N[3]C)(CH3)(OH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3)	O(CC[3]CH)(H)	C(C[3]C[3]N[3]C)(CH3)(OH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3){2|C<3>}	O(CC[3]CH)(H)	112.7790	0.000	1	112.7790	0.000	1	112.7790	0.000	1	112.7790	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3,5]-4:O[3]-2:C-4:H-1:	C-4:H-1:	C(C[3]C[3,5]O[3]H)(CCHH)(OH)(H)	C[3](C[3,5]C[5]O[3]O[5])(O[3]C[3,5])(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3,5]O[3]H)(CCHH)(OH)(H)	C[3](C[3,5]C[5]O[3]O[5])(O[3]C[3,5])(CCHO)(H){1|H<1>,2|C<3>}	O(CC[3]CH)(H)	107.6380	0.000	1	107.6380	0.000	1	107.6380	0.000	1	109.4297	6.218	8	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:	C(C[3]C[3]O[3]H)(CCCH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCCH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	107.1385	0.858	2	107.1385	0.736	2	109.6857	6.643	7	109.4297	6.218	8	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:	C(C[3]C[3]O[3]H)(CCCO)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCCO)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	107.1140	0.000	1	107.1140	0.000	1	109.6857	6.643	7	109.4297	6.218	8	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H){2|C<3>}	O(CC[3]CH)(H)	111.8730	0.000	1	111.8730	0.000	1	109.6857	6.643	7	109.4297	6.218	8	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	109.8320	0.000	1	109.8320	0.000	1	109.6857	6.643	7	109.4297	6.218	8	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	112.8570	0.000	1	112.8570	0.000	1	109.6857	6.643	7	109.4297	6.218	8	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:H-1:	C(C[3]C[3]O[3]H)(CC[6a]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]H)(CC[6a]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(H)	111.8470	0.000	1	111.8470	0.000	1	109.6857	6.643	7	109.4297	6.218	8	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:S-4:	C(C[3]C[3]O[3]H)(CH3)(OS)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(SCOO)	C(C[3]C[3]O[3]H)(CH3)(OS)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H){2|C<3>}	O(CC[3]CH)(SCOO)	104.6650	0.000	1	104.6650	0.000	1	104.6650	0.000	1	107.9210	5.706	4	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:Si-4:	C(C[3]C[3]O[3]H)(CCCH)(OSi)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(SiC3)	C(C[3]C[3]O[3]H)(CCCH)(OSi)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(SiC3)	108.9875	1.726	2	108.9875	2.979	2	109.0063	1.491	3	107.9210	5.706	4	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:2:4:1:	4:4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:Si-4:	C(C[3]C[3]O[3]H)(CCCO)(OSi)(H)	C[3](C[3]C[6]O[3]H)(O[3]C[3])(CCHO)(H)	O(CC[3]CH)(SiC3)	C(C[3]C[3]O[3]H)(CCCO)(OSi)(H)	C[3](C[3]C[6]O[3]H)(O[3]C[3])(CCHO)(H){1|C<4>,1|H<1>,1|O<2>}	O(CC[3]CH)(SiC3)	109.0440	0.000	1	109.0440	0.000	1	109.0063	1.491	3	107.9210	5.706	4	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:2:4:4:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:H-1:	C(C[3]C[3]O[3]C)(CCCH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]C)(CCCH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	O(CC[3]CH)(H)	106.2750	0.000	1	106.2750	0.000	1	110.6552	2.894	10	110.8589	3.061	11	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:2:4:4:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:H-1:	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	O(CC[3]CH)(H)	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	O(CC[3]CH)(H)	111.1419	0.768	9	111.1419	0.590	9	110.6552	2.894	10	110.8589	3.061	11	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:2:4:4:	4:1:	C[3]-4:C[6]-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:H-1:	C(C[3]C[3]O[3]C)(C[6]C[6]N[6]H)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HO)(CH3)	O(CC[3]C[6]H)(H)	C(C[3]C[3]O[3]C)(C[6]C[6]N[6]H)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HO)(CH3)	O(CC[3]C[6]H)(H)	112.8960	0.000	1	112.8960	0.000	1	112.8960	0.000	1	110.8589	3.061	11	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:3:3:4:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:N[3]-3:B[5]-3:C-4:	C-4:H-1:	C(C[3]B[5]C[3]N[3])(CCCH)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]N[5])(B[5]O[5]2)(CCHO)	O(CC[3]CH)(H)	C(C[3]B[5]C[3]N[3])(CCCH)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]N[5])(B[5]O[5]2)(CCHO){2|C<4>,4|C<3>}	O(CC[3]CH)(H)	108.2620	0.000	1	108.2620	0.000	1	108.2620	0.000	1	108.2620	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:3:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:	C(C[3]C[3]N[3]H)(CC[6a]CH)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]N[3]H)(CC[6a]CH)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	O(CC[3]CH)(H)	112.0180	0.000	1	112.0180	0.000	1	112.0180	0.000	1	109.4515	13.174	2	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:3:4:1:	4:1:	C[3]-4:P-4:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:	C(C[3]C[3]N[3]H)(PO3)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHOP)(H)	O(CC[3]HP)(H)	C(C[3]C[3]N[3]H)(PO3)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHOP)(H)	O(CC[3]HP)(H)	106.8850	0.000	1	106.8850	0.000	1	106.8850	0.000	1	109.4515	13.174	2	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:3:4:1:	4:4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	S-4:C-4:	C(C[3]C[3]N[3]H)(CH3)(OS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	O(SC[6a]OO)(CC[3]CH)	C(C[3]C[3]N[3]H)(CH3)(OS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	O(SC[6a]OO)(CC[3]CH)	104.8300	0.856	2	104.8300	0.732	2	104.8300	0.732	2	104.8300	0.732	2	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:3:4:2:	4:1:	C[3]-4:C[6]-4:O-2:H-1:	C[3]-4:C[3]-3:C-4:O-2:	C-4:H-1:	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	O(CC[3]C[6]H)(H)	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	O(CC[3]C[6]H)(H)	111.7720	0.000	1	111.7720	0.000	1	111.7720	0.000	1	111.7720	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:2:1:	4:1:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C-4:H-1:	C(C[3,6]C[3,6]C[6]O[3])(C[3]C[3]O[3]H)(OH)(H)	C[3](C[3]O[3]CC)(CC[3,6]HO)(O[3]C[3])(H)	O(CC[3,6]C[3]H)(H)	C(C[3,6]C[3,6]C[6]O[3])(C[3]C[3]O[3]H)(OH)(H)	C[3](C[3]O[3]CC)(CC[3,6]HO)(O[3]C[3])(H)	O(CC[3,6]C[3]H)(H)	106.7810	0.000	1	106.7810	0.000	1	106.7810	0.000	1	106.7810	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:2:4:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:S-2:C-4:	C-4:H-1:	C(C[3]C[3]2S)(CCHH)(OH)(H)	C[3](C[3]C[3]HH)2(SC[6a])(CCHO)	O(CC[3]CH)(H)	C(C[3]C[3]2S)(CCHH)(OH)(H)	C[3](C[3]C[3]HH)2(SC[6a])(CCHO)	O(CC[3]CH)(H)	111.8575	0.568	2	111.8575	0.322	2	111.8575	0.322	2	111.8575	0.322	2	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(CCCH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CCCH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(CC[3]CH)(H)	105.1910	1.281	2	105.1910	1.642	2	109.2725	8.025	8	109.3972	13.661	12	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(CCCH)(OH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CCCH)(OH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H){2|C<3>}	O(CC[3]CH)(H)	111.8640	0.000	1	111.8640	0.000	1	109.2725	8.025	8	109.3972	13.661	12	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(CCHH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CCHH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(CC[3]CH)(H)	109.1580	0.000	1	109.1580	0.000	1	109.2725	8.025	8	109.3972	13.661	12	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(CH3)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CH3)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	O(CC[3]CH)(H)	109.0620	0.000	1	109.0620	0.000	1	109.2725	8.025	8	109.3972	13.661	12	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(CHHO)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CHHO)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(CC[3]CH)(H)	111.9280	0.000	2	111.9280	0.000	2	109.2725	8.025	8	109.3972	13.661	12	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(CHHO)(OH)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	O(CC[3]CH)(H)	C(C[3]C[3]2H)(CHHO)(OH)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	O(CC[3]CH)(H)	109.8580	0.000	1	109.8580	0.000	1	109.2725	8.025	8	109.3972	13.661	12	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:1:	C[3]-4:C[5]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(C[5]C[5]2C)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	O(CC[3]C[5]H)(H)	C(C[3]C[3]2H)(C[5]C[5]2C)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	O(CC[3]C[5]H)(H)	114.2710	0.000	1	114.2710	0.000	1	114.2710	0.000	1	109.3972	13.661	12	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:1:	C[3]-4:C[6]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	O(CC[3]C[6]H)(H)	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	O(CC[3]C[6]H)(H)	101.6680	0.000	1	101.6680	0.000	1	107.1130	59.296	2	109.3972	13.661	12	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:1:	C[3]-4:C[6]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	O(CC[3]C[6]H)(H)	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	O(CC[3]C[6]H)(H)	112.5580	0.000	1	112.5580	0.000	1	107.1130	59.296	2	109.3972	13.661	12	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:1:	C[3]-4:P-4:O-2:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3,6]C[3]H)(PO3)(OH)(H)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H)	O(CC[3]HP)(H)	C(C[3]C[3,6]C[3]H)(PO3)(OH)(H)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H){1|C<3>,1|O<1>,1|O<2>}	O(CC[3]HP)(H)	110.0900	0.000	1	110.0900	0.000	1	110.0900	0.000	1	109.3972	13.661	12	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:2:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:S-2:	C(C[3]C[3]2H)2(OS)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	O(CC[3]2H)(SC[6a])	C(C[3]C[3]2H)2(OS)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	O(CC[3]2H)(SC[6a])	108.5740	4.712	2	108.5740	22.204	2	108.5740	22.204	2	108.5740	22.204	2	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H)	O(CC[3]CH)(CH3)	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H){2|C<3>}	O(CC[3]CH)(CH3)	113.7900	0.000	1	113.7900	0.000	1	109.8580	30.921	2	108.8910	18.266	3	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(CC[6a]HH)(CC[3]CH)	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(CC[6a]HH)(CC[3]CH)	105.9260	0.000	1	105.9260	0.000	1	109.8580	30.921	2	108.8910	18.266	3	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:1:	4:4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	P-4:C-4:	C(C[3]C[3]2H)(CCHH)(OP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(PC[6a]2O)(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(OP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	O(PC[6a]2O)(CC[3]CH)	106.9570	0.000	1	106.9570	0.000	1	106.9570	0.000	1	108.8910	18.266	3	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:2:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C-4:H-1:	C(C[3]C[3]2O)(CCCH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	O(CC[3]CH)(H)	C(C[3]C[3]2O)(CCCH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	O(CC[3]CH)(H)	109.4110	0.000	1	109.4110	0.000	1	109.4110	0.000	1	109.0650	0.239	2	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:2:	4:1:	C[3]-4:C[6]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C-4:H-1:	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	O(CC[3]C[6]H)(H)	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	O(CC[3]C[6]H)(H)	108.7190	0.000	1	108.7190	0.000	1	108.7190	0.000	1	109.0650	0.239	2	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:1:	4:4:4:4:	4:1:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:H-1:	C(C[3]C[3]2C)(CCCH)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	O(CC[3]CH)(H)	C(C[3]C[3]2C)(CCCH)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	O(CC[3]CH)(H)	109.0490	0.000	1	109.0490	0.000	1	109.0490	0.000	1	109.0490	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:2:	4:4:4:1:	4:1:	C[3]-4:C-4:C-2:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(CC3)(CC)(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H)	O(CC[3]CC)(H)	C(C[3]C[3]2H)(CC3)(CC)(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H){2|C<3>}	O(CC[3]CC)(H)	108.3590	0.000	1	108.3590	0.000	1	108.0713	0.187	3	108.0713	0.187	3	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:2:2:	4:4:4:1:	4:1:	C[3]-4:C-4:C-2:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(CCCH)(CC)(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H)	O(CC[3]CC)(H)	C(C[3]C[3]2H)(CCCH)(CC)(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H){2|C<3>}	O(CC[3]CC)(H)	107.9275	0.500	2	107.9275	0.250	2	108.0713	0.187	3	108.0713	0.187	3	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:3:2:	4:4:4:1:	4:1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)2(COO)(OH)	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	O(CC[3]2C)(H)	C(C[3]C[3]2H)2(COO)(OH)	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	O(CC[3]2C)(H)	108.6385	0.868	2	108.6385	0.753	2	108.6385	0.753	2	108.6385	0.753	2	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:4:2:	4:3:2:4:	4:1:	C[3]-4:C-4:C-4:O-2:	C[3]-4:C[6a]-3:O[3]-2:C-4:	C-4:H-1:	C(C[3]C[6a]C[3]O[3])(CF3)2(OH)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CCCO)	O(CC[3]CC)(H)	C(C[3]C[6a]C[3]O[3])(CF3)2(OH)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CCCO){2|H<1>,4|C<3>}	O(CC[3]CC)(H)	111.0310	0.000	1	111.0310	0.000	1	111.0310	0.000	1	111.0310	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:4:2:	4:3:4:1:	4:1:	C[3]-4:C-4:C-4:O-2:	C[3]-4:N[3]-3:C-4:H-1:	C-4:H-1:	C(C[3]C[3]N[3]H)(CH3)2(OH)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCCO)(H)	O(CC[3]CC)(H)	C(C[3]C[3]N[3]H)(CH3)2(OH)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCCO)(H){2|C<3>}	O(CC[3]CC)(H)	106.6830	0.000	1	106.6830	0.000	1	106.6830	0.000	1	106.6830	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:4:2:	4:4:4:1:	4:1:	C[3]-4:C-4:C-4:O-2:	C[3,6]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3,6]C[3]H)(CH3)2(OH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H)	O(CC[3]CC)(H)	C(C[3]C[3,6]C[3]H)(CH3)2(OH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(CC[3]CC)(H)	113.5380	0.000	1	113.5380	0.000	1	113.5380	0.000	1	109.4409	4.237	7	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:4:2:	4:4:4:1:	4:1:	C[3]-4:C-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(CH3)2(OH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	O(CC[3]CC)(H)	C(C[3]C[3]2H)(CH3)2(OH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	O(CC[3]CC)(H)	107.7853	0.226	3	107.7853	0.051	3	107.7853	0.051	3	109.4409	4.237	7	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:4:2:	4:4:4:1:	4:1:	C[3]-4:C[6]-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:H-1:	C(C[3]C[3]2H)(C[6]C[6]2H)(CH3)(OH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	O(CC[3]C[6]C)(H)	C(C[3]C[3]2H)(C[6]C[6]2H)(CH3)(OH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	O(CC[3]C[6]C)(H)	109.7307	0.169	3	109.7307	0.029	3	109.7307	0.029	3	109.4409	4.237	7	109.7096	7.775	163	109.7719	7.493	185
490	486	893	0:SP3_SP3_SP3	C	C[3]	O	4:4:4:2:	4:4:4:3:	4:1:	C[3]-4:C-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:C-3:	C-4:H-1:	C(C[3]C[3]2C)(CCCH)2(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO)	O(CC[3]CC)(H)	C(C[3]C[3]2C)(CCCH)2(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO){2|C<3>}	O(CC[3]CC)(H)	108.1890	0.000	1	108.1890	0.000	1	108.1890	0.000	1	108.1890	0.000	1	109.7096	7.775	163	109.7719	7.493	185
490	486	909	0:SP3_SP3_SP3	C	C[3]	S	4:2:1:1:	4:4:4:4:	4:4:	C[3]-4:S-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-4:	C(C[3]C[3]2C)(SC)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	S(CC[6a]CH)(CC[3]HH)	C(C[3]C[3]2C)(SC)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	S(CC[6a]CH)(CC[3]HH)	114.1580	3.463	2	114.1580	11.995	2	114.9032	5.260	5	114.9032	5.260	5	114.9032	5.260	5	114.9032	5.260	5
490	486	909	0:SP3_SP3_SP3	C	C[3]	S	4:2:1:1:	4:4:4:4:	4:4:	C[3]-4:S-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:C-4:	C(C[3]C[3]2C)(SC)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	S(CC[6a]HN)(CC[3]HH)	C(C[3]C[3]2C)(SC)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	S(CC[6a]HN)(CC[3]HH)	115.4000	1.897	3	115.4000	3.597	3	114.9032	5.260	5	114.9032	5.260	5	114.9032	5.260	5	114.9032	5.260	5
490	486	924	0:SP3_SP-NON_SP3	C	C[3,6]	Br	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:Br-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(Br)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CBrHH)	Br(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(Br)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CBrHH){2|C<4>,3|H<1>}	Br(CC[3,6]HH)	110.8400	0.000	1	110.8400	0.000	1	110.8400	0.000	1	110.8400	0.000	1	110.8400	0.000	1	109.6205	2.974	2
490	486	924	0:SP3_SP-NON_SP3	C	C[3]	Br	4:3:1:1:	4:3:4:1:	4:	C[3]-4:C-3:Br-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	Br(CC[3]CH)	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	Br(CC[3]CH)	108.4010	0.000	1	108.4010	0.000	1	108.4010	0.000	1	108.4010	0.000	1	108.4010	0.000	1	109.6205	2.974	2
490	486	930	0:SP3_SP2_SP3	C	C[3,5,5]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[3,5,5]-4:C-3:H-1:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	C-4:C-3:H-1:	C(C[3,5,5]C[3,5]2C[5,5])(CCH)(H)2	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(CCHH)	C(CC[3,5,5]HH)(CHH)(H)	C(C[3,5,5]C[3,5]2C[5,5])(CCH)(H)2	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(CCHH){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(CC[3,5,5]HH)(CHH)(H)	112.1985	0.797	2	112.1985	0.635	2	112.1985	0.635	2	112.1985	0.635	2	112.1985	0.635	2	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3,5]	C	4:3:1:1:	4:4:4:4:	3:4:1:	C[3,5]-4:C-3:H-1:H-1:	C[3]-4:C[3,5]-4:C[5]-4:C-4:	C[6a]-3:C-4:O-1:	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]O)(H)2	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CCHH)	C(C[6a]C[6a]2)(CC[3,5]HH)(O)	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]O)(H)2	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CCHH){2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[3,5]HH)(O)	115.8330	0.000	1	115.8330	0.000	1	115.8330	0.000	1	115.8330	0.000	1	111.8195	32.216	2	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3,5]	C	4:4:4:3:	4:3:3:4:	4:2:1:	C[3,5]-4:C-4:C-4:C-3:	C[3,5]-4:C[5,6a]-3:N[3]-3:C-4:	C-4:O-2:O-1:	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	C[3,5](C[3,5]C[6a]N[3]N[5])(C[5,6a]C[5,6a]C[6a])(N[3]C[3,5]H)(CC3)	C(CC[3,5]CC)(OC)(O)	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	C[3,5](C[3,5]C[6a]N[3]N[5])(C[5,6a]C[5,6a]C[6a])(N[3]C[3,5]H)(CC3){1|H<1>,1|S<4>,4|C<3>}	C(CC[3,5]CC)(OC)(O)	107.8060	0.000	1	107.8060	0.000	1	107.8060	0.000	1	107.8060	0.000	1	111.8195	32.216	2	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3,6]	C	4:3:1:1:	4:2:3:4:	4:3:1:	C[3,6]-4:C-3:H-1:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:C-3:H-1:	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHH)	C(CC[3,6]HH)(CCC)(H)	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHH){1|Br<1>,1|C<3>,2|O<2>}	C(CC[3,6]HH)(CCC)(H)	113.3030	0.000	1	113.3030	0.000	1	113.3030	0.000	1	113.3030	0.000	1	112.7033	3.897	3	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3,6]	C	4:3:1:1:	4:4:2:4:	4:3:1:	C[3,6]-4:C-3:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:C-3:H-1:	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CCHH)	C(CC[3,6]HH)(CCC)(H)	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CCHH){1|C<2>,1|C<4>,1|H<1>,1|O<2>}	C(CC[3,6]HH)(CCC)(H)	110.4990	0.000	1	110.4990	0.000	1	110.4990	0.000	1	110.4990	0.000	1	112.7033	3.897	3	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3,6]	C	4:3:2:1:	4:2:3:4:	4:2:1:	C[3,6]-4:C-3:O-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:O-2:O-1:	C(C[3,6]C[3,6]C[6]O[3])(COO)(OC)(H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHO)	C(CC[3,6]HO)(OC)(O)	C(C[3,6]C[3,6]C[6]O[3])(COO)(OC)(H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHO){1|C<3>,1|C<4>,2|O<2>}	C(CC[3,6]HO)(OC)(O)	114.3080	0.000	1	114.3080	0.000	1	114.3080	0.000	1	114.3080	0.000	1	112.7033	3.897	3	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	3:4:4:3:	4:4:4:1:	4:3:2:	C[6a]-3:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C-4:N-3:N-2:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	C(CC[6a]C[3]C)(NHH)(NO)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	C(CC[6a]C[3]C)(NHH)(NO)	106.5433	2.861	4	106.5433	8.184	4	106.5433	8.184	4	106.5433	8.184	4	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	3:4:3:4:	4:2:2:	C[3]-4:C-3:H-1:H-1:	N[3]-3:C[3]-4:C[6a]-3:C-4:	C-4:N-2:S-2:	C(C[3]C[6a]C[3]N[3])(CNS)(H)2	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CCHH)	C(CC[3]HH)(NC[6a])(SC)	C(C[3]C[6a]C[3]N[3])(CNS)(H)2	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	C(CC[3]HH)(NC[6a])(SC)	105.5780	0.000	1	105.5780	0.000	1	105.5780	0.000	1	105.5780	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:2:4:1:	4:2:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[3]C[3]O[3]H)(COO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(OC)(O)	C(C[3]C[3]O[3]H)(COO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(OC)(O)	109.4200	0.000	1	109.4200	0.000	1	110.4240	2.016	2	110.4240	2.016	2	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:2:4:1:	4:2:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[3]C[3]O[3]H)(COO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(OC[3])(O)	C(C[3]C[3]O[3]H)(COO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(CC[3]HH)(OC[3])(O)	111.4280	0.000	1	111.4280	0.000	1	110.4240	2.016	2	110.4240	2.016	2	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:3:4:1:	4:2:2:	C[3]-4:C-3:Br-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:N-2:O-2:	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	C(CC[3]BrH)(NS)(OC)	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	C(CC[3]BrH)(NS)(OC)	113.9640	0.000	1	113.9640	0.000	1	113.9640	0.000	1	113.9640	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:3:4:1:	4:4:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C-4:H-1:	C(C[3]C[3]N[3]H)(CCH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)	C(C[3]C[3]N[3]H)(CCH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	C(CC[3]HH)(CCHH)(H)	112.7960	0.000	1	112.7960	0.000	1	112.7960	0.000	1	112.7960	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:3:4:	4:2:1:	C[3]-4:C-3:H-1:H-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[3]C[3,5,6,6]2C[6a])(COO)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH)	C(CC[3]HH)(OC)(O)	C(C[3]C[3,5,6,6]2C[6a])(COO)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH){10|C<3>,2|H<1>}	C(CC[3]HH)(OC)(O)	111.4100	0.000	1	111.4100	0.000	1	111.4100	0.000	1	111.4100	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:1:	3:4:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[3]C[3]2H)(CC[6a]O)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[3]HH)(O)	C(C[3]C[3]2H)(CC[6a]O)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C(C[6a]C[6a]2)(CC[3]HH)(O)	113.1790	0.000	1	113.1790	0.000	1	113.1790	0.000	1	113.1790	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:1:	3:4:3:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C-4:C-3:	C(C[3]C[3]2H)(CC[6a]C)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]2)	C(C[3]C[3]2H)(CC[6a]C)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]2)	112.8920	0.000	1	112.8920	0.000	1	111.8205	3.269	4	111.8205	3.269	4	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:1:	3:4:3:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C-4:C-3:	C(C[3]C[3]2H)(CC[6a]C)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2H)(CC[6a]C)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]O)	110.2890	0.018	2	110.2890	0.000	2	111.8205	3.269	4	111.8205	3.269	4	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:1:	3:4:3:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C-4:C-3:	C(C[3]C[3]2H)(CC[6a]C)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]P)	C(C[3]C[3]2H)(CC[6a]C)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]P)	113.8120	0.000	1	113.8120	0.000	1	111.8205	3.269	4	111.8205	3.269	4	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[3]C[3]2H)(COO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(OC)(O)	C(C[3]C[3]2H)(COO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C(CC[3]HH)(OC)(O)	113.2380	0.000	1	113.2380	0.000	1	112.6605	0.667	2	112.6605	0.667	2	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[3]C[3]2H)(COO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(OH)(O)	C(C[3]C[3]2H)(COO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C(CC[3]HH)(OH)(O)	112.0830	0.000	1	112.0830	0.000	1	112.6605	0.667	2	112.6605	0.667	2	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(CCH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C(CC[3]HH)(CCC)(H)	C(C[3]C[3]2H)(CCH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	C(CC[3]HH)(CCC)(H)	108.8290	0.000	1	108.8290	0.000	1	110.7083	2.666	3	110.7083	2.666	3	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(CCH)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H)	C(CC[3]HH)(CHH)(H)	C(C[3]C[3]2H)(CCH)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H){6|C<3>}	C(CC[3]HH)(CHH)(H)	111.7770	0.000	1	111.7770	0.000	1	110.7083	2.666	3	110.7083	2.666	3	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(CCH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C(CC[3]HH)(CCH)(H)	111.5190	0.000	1	111.5190	0.000	1	110.7083	2.666	3	110.7083	2.666	3	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[3]C[3]2H)(CCO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CCCH)(O)	C(C[3]C[3]2H)(CCO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(CC[3]HH)(CCCH)(O)	111.3420	0.000	1	111.3420	0.000	1	109.2015	9.163	2	109.2015	9.163	2	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[3]C[3]2H)(CCO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(CC[6a]HN)(CC[3]HH)(O)	C(C[3]C[3]2H)(CCO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(CC[6a]HN)(CC[3]HH)(O)	107.0610	0.000	1	107.0610	0.000	1	109.2015	9.163	2	109.2015	9.163	2	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:3:	4:1:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:H-1:O-1:	C(C[3]C[3]2C)(CHO)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH)	C(CC[3]HH)(H)(O)	C(C[3]C[3]2C)(CHO)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH){4|C<3>}	C(CC[3]HH)(H)(O)	112.3520	0.000	1	112.3520	0.000	1	112.3520	0.000	1	112.3520	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:3:	4:2:1:	C[3]-4:C-3:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C-4:O-2:O-1:	C(C[3]C[3,6]2C)(COO)(H)2	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO)	C(CC[3]HH)(OC)(O)	C(C[3]C[3,6]2C)(COO)(H)2	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO){1|H<1>,1|N<2>,2|C<3>}	C(CC[3]HH)(OC)(O)	115.2910	0.000	1	115.2910	0.000	1	115.2910	0.000	1	115.2910	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:3:	4:4:1:	C[3]-4:C-3:H-1:H-1:	C[3,5,6]-4:C[3,5,6]-4:C-4:C-3:	C-4:C-4:O-1:	C(C[3]C[3,5,6]2C)(CCO)(H)2	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCHH)(COO)	C(CC[3]HH)(CH3)(O)	C(C[3]C[3,5,6]2C)(CCO)(H)2	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCHH)(COO){1|O<2>,2|C<4>,2|H<1>}	C(CC[3]HH)(CH3)(O)	112.0230	0.000	1	112.0230	0.000	1	112.0230	0.000	1	112.0230	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:4:	4:2:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:O-2:O-1:	C(C[3]C[3]2C)(COO)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	C(CC[3]HH)(OH)(O)	C(C[3]C[3]2C)(COO)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	C(CC[3]HH)(OH)(O)	114.2050	0.464	2	114.2050	0.215	2	114.2050	0.215	2	114.2050	0.215	2	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:N-3:O-1:	C(C[3]C[3]2C)(CNO)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	C(CC[3]HH)(NC[6a]C)(O)	C(C[3]C[3]2C)(CNO)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	C(CC[3]HH)(NC[6a]C)(O)	113.5760	0.646	3	113.5760	0.417	3	113.5760	0.417	3	113.5760	0.417	3	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:2:1:	4:2:4:1:	4:3:1:	C[3]-4:C-3:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C(CC[3]HO)(CCH)(H)	109.9405	1.835	2	109.9405	3.367	2	109.9405	3.367	2	109.9405	3.367	2	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:2:1:	4:3:4:1:	4:2:1:	C[3]-4:C-3:N-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[3]C[3]N[3]H)(COO)(NC)(H)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	C(CC[3]HN)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(NC)(H)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	C(CC[3]HN)(OC)(O)	110.5924	1.263	5	110.5924	1.596	5	110.5924	1.596	5	111.0090	1.635	7	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:2:1:	4:3:4:1:	4:2:1:	C[3]-4:C-3:O-2:H-1:	C[3]-4:C[3]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[3]C[3]2H)(COO)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C(CC[3]HO)(OC)(O)	C(C[3]C[3]2H)(COO)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C(CC[3]HO)(OC)(O)	111.6070	0.000	1	111.6070	0.000	1	111.6070	0.000	1	111.0090	1.635	7	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:2:1:	4:3:4:1:	4:2:1:	C[3]-4:C-3:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[3]C[3]N[3]H)(COO)(OC)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	C(CC[3]HO)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(OC)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	C(CC[3]HO)(OC)(O)	112.4940	0.000	1	112.4940	0.000	1	112.4940	0.000	1	111.0090	1.635	7	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:2:1:	4:4:4:1:	4:2:1:	C[3]-4:C-3:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:P-2:Br-1:	C(C[3]C[3]2H)(CBrP)(OC)(H)	C[3](C[3]C[3]HH)2(CCHO)(H)	C(CC[3]HO)(PC[6a])(Br)	C(C[3]C[3]2H)(CBrP)(OC)(H)	C[3](C[3]C[3]HH)2(CCHO)(H)	C(CC[3]HO)(PC[6a])(Br)	112.3900	0.000	1	112.3900	0.000	1	112.3900	0.000	1	112.3900	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:2:1:	4:4:4:1:	4:3:1:	C[3]-4:C-3:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(CCH)(OH)(H)	C[3](C[3]C[3]HH)2(CCHO)(H)	C(CC[3]HO)(CCH)(H)	C(C[3]C[3]2H)(CCH)(OH)(H)	C[3](C[3]C[3]HH)2(CCHO)(H)	C(CC[3]HO)(CCH)(H)	110.4950	0.000	1	110.4950	0.000	1	110.4950	0.000	1	110.4950	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:2:1:	4:4:4:1:	4:4:1:	C[3]-4:C-3:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[3]C[3]2H)(CCO)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	C(CC[3]HO)(CCCH)(O)	C(C[3]C[3]2H)(CCO)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	C(CC[3]HO)(CCCH)(O)	112.3850	0.000	1	112.3850	0.000	1	112.3850	0.000	1	112.3850	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:3:1:	4:3:4:1:	4:3:1:	C[3]-4:N[6]-3:C-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	C(CC[3]N[6]H)(CC[6a]H)(H)	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	C(CC[3]N[6]H)(CC[6a]H)(H)	108.9780	0.000	1	108.9780	0.000	1	108.9780	0.000	1	108.9780	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C-3:N-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[3]C[3]2H)(COO)(NCH)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	C(CC[3]HN)(OC)(O)	C(C[3]C[3]2H)(COO)(NCH)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	C(CC[3]HN)(OC)(O)	110.1573	1.370	4	110.1573	1.878	4	110.1573	1.878	4	110.1573	1.878	4	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C-3:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(CC[3]CH)(CCC)(H)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(CC[3]CH)(CCC)(H)	126.2477	0.441	3	126.2477	0.195	3	126.2477	0.195	3	126.2477	0.195	3	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:3:1:	4:4:4:1:	4:4:1:	C[3]-4:C-3:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	104.7490	0.000	1	104.7490	0.000	1	105.7260	0.731	3	105.7260	0.731	3	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:3:1:	4:4:4:1:	4:4:1:	C[3]-4:C-3:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(C[5]C[5]2C)(CC[3]CH)(O)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(C[5]C[5]2C)(CC[3]CH)(O)	106.2145	0.175	2	106.2145	0.031	2	105.7260	0.731	3	105.7260	0.731	3	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:3:1:	4:4:4:2:	4:2:1:	C[3]-4:C[6]-3:C-3:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C-4:O-2:O-1:	C(C[3]C[3]2O)(C[6]C[6]2)(COO)(H)	C[3](C[3]C[3]HH)2(CC[6]CH)(ON)	C(CC[3]C[6]H)(OC)(O)	C(C[3]C[3]2O)(C[6]C[6]2)(COO)(H)	C[3](C[3]C[3]HH)2(CC[6]CH)(ON)	C(CC[3]C[6]H)(OC)(O)	113.5580	0.000	1	113.5580	0.000	1	113.5580	0.000	1	113.5580	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:4:1:	4:4:4:1:	3:4:1:	C[3]-4:C-3:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-3:C-4:H-1:	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(C[5]C[5]O[5])(CC[3]CH)(H)	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(C[5]C[5]O[5])(CC[3]CH)(H)	107.3420	0.670	2	107.3420	0.449	2	107.3420	0.449	2	107.3420	0.449	2	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:3:4:1:	4:4:4:1:	4:4:1:	C[3]-4:C-3:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(C[3]C[3]2H)(CC[5]O)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(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[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	105.0630	0.000	1	105.0630	0.000	1	105.0630	0.000	1	105.0630	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:4:3:1:	4:2:4:1:	4:3:1:	C[3]-4:C-4:C-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(CCH)(H)	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	C(CC[3]CH)(CCH)(H)	109.0330	0.000	1	109.0330	0.000	1	109.0330	0.000	1	109.0330	0.000	1	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[6]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[3]C[3]2H)(C[6]C[6]2H)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	C(CC[3]C[6]H)(OH)(O)	C(C[3]C[3]2H)(C[6]C[6]2H)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	C(CC[3]C[6]H)(OH)(O)	109.0500	0.000	1	109.0500	0.000	1	109.0500	0.000	1	111.9010	16.256	2	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:N-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[3]C[3]2H)(NH3)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H)	C(CC[3]HN)(OH)(O)	C(C[3]C[3]2H)(NH3)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H){2|C<3>}	C(CC[3]HN)(OH)(O)	114.7520	0.000	1	114.7520	0.000	1	114.7520	0.000	1	111.9010	16.256	2	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:N-3:O-1:	C(C[3]C[3]2H)(CCCH)(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H)	C(CC[3]CH)(NC[6a]2)(O)	C(C[3]C[3]2H)(CCCH)(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H){2|C<3>}	C(CC[3]CH)(NC[6a]2)(O)	105.4290	0.000	1	105.4290	0.000	1	107.9098	2.906	4	110.4242	16.950	6	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:N-3:O-1:	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	C[3](C[3]C[3]HH)2(CCCH)(H)	C(CC[3]CH)(NC[6a]H)(O)	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	C[3](C[3]C[3]HH)2(CCCH)(H)	C(CC[3]CH)(NC[6a]H)(O)	108.4440	0.000	2	108.4440	0.000	2	107.9098	2.906	4	110.4242	16.950	6	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:N-3:O-1:	C(C[3]C[3]2H)(CH3)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	C(CC[3]CH)(NC[6a]2)(O)	C(C[3]C[3]2H)(CH3)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	C(CC[3]CH)(NC[6a]2)(O)	109.3220	0.000	1	109.3220	0.000	1	107.9098	2.906	4	110.4242	16.950	6	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:N-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(NCHH)(CCH)(H)	C[3](C[3]C[3]HH)2(CCHN)(H)	C(CC[3]HN)(CHH)(H)	C(C[3]C[3]2H)(NCHH)(CCH)(H)	C[3](C[3]C[3]HH)2(CCHN)(H)	C(CC[3]HN)(CHH)(H)	115.4530	0.406	2	115.4530	0.165	2	115.4530	0.165	2	110.4242	16.950	6	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[3]C[3]2H)(CC3)(CCO)(H)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	C(CC[3]CH)(CC3)(O)	C(C[3]C[3]2H)(CC3)(CCO)(H)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	C(CC[3]CH)(CC3)(O)	115.6920	1.121	2	115.6920	1.258	2	115.0542	1.310	4	115.0542	1.310	4	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[3]C[3]2H)(CC3)(CCO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	C(CC[3]CH)(CC3)(O)	C(C[3]C[3]2H)(CC3)(CCO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	C(CC[3]CH)(CC3)(O)	114.4165	1.022	2	114.4165	1.044	2	115.0542	1.310	4	115.0542	1.310	4	111.3765	18.639	72	111.4589	17.571	79
490	486	930	0:SP3_SP2_SP3	C	C[3]	C	4:4:3:2:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[3]C[3]2H)2(COO)(OH)	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	C(CC[3]2O)(OH)(O)	C(C[3]C[3]2H)2(COO)(OH)	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	C(CC[3]2O)(OH)(O)	108.2895	1.087	2	108.2895	1.181	2	108.2895	1.181	2	108.2895	1.181	2	111.3765	18.639	72	111.4589	17.571	79
490	486	941	0:SP3_SP2_SP3	C	C[3]	N	4:2:1:1:	3:3:4:1:	4:4:	C[3]-4:N-2:H-1:H-1:	C[3]-3:C[3]-3:C-4:H-1:	S-4:C-4:	C(C[3]C[3]2H)(NS)(H)2	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H)	N(SC[6a]OO)(CC[3]HH)	C(C[3]C[3]2H)(NS)(H)2	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H){2|C<4>}	N(SC[6a]OO)(CC[3]HH)	112.0990	0.000	1	112.0990	0.000	1	112.0990	0.000	1	112.0990	0.000	1	106.6624	6.977	8	106.6624	6.977	8
490	486	941	0:SP3_SP2_SP3	C	C[3]	N	4:3:2:1:	4:3:4:1:	4:3:	C[3]-4:C-3:N-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:C-3:	C(C[3]C[3]N[3]H)(COO)(NC)(H)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	N(CC[3]CH)(CC[6a]2)	C(C[3]C[3]N[3]H)(COO)(NC)(H)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	N(CC[3]CH)(CC[6a]2)	105.5162	1.747	5	105.5162	3.053	5	105.5162	3.053	5	105.5162	3.053	5	106.6624	6.977	8	106.6624	6.977	8
490	486	941	0:SP3_SP2_SP3	C	C[3]	N	4:3:4:2:	4:4:2:3:	4:4:	C[3]-4:C[6a]-3:C-4:N-2:	C[3]-4:C-4:O[3]-2:C-3:	C-4:P-4:	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)(CH3)(NP)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	N(CC[6a]C[3]C)(PC[6a]2O)	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)(CH3)(NP)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	N(CC[6a]C[3]C)(PC[6a]2O)	106.3310	0.000	1	106.3310	0.000	1	106.3310	0.000	1	106.3310	0.000	1	106.6624	6.977	8	106.6624	6.977	8
490	486	941	0:SP3_SP2_SP3	C	C[3]	N	4:4:2:1:	4:3:4:1:	4:2:	C[3]-4:C-4:N-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:N-2:	C(C[3]C[3]N[3]H)(CH3)(NN)(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	N(CC[3]CH)(NN)	C(C[3]C[3]N[3]H)(CH3)(NN)(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	N(CC[3]CH)(NN)	107.2880	0.000	1	107.2880	0.000	1	107.2880	0.000	1	107.2880	0.000	1	106.6624	6.977	8	106.6624	6.977	8
490	486	944	0:SP3_SP-NON_SP3	C	C[3]	I	4:1:1:1:	3:4:2:4:	4:	C[3]-4:H-1:H-1:I-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C-4:	C(C[3]C[6a]C[3]O[3])(H)2(I)	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(CHHI)	I(CC[3]HH)	C(C[3]C[6a]C[3]O[3])(H)2(I)	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(CHHI){2|C<3>,2|H<1>}	I(CC[3]HH)	110.3080	0.000	1	110.3080	0.000	1	110.3080	0.000	1	110.3080	0.000	1	110.3080	0.000	1	110.3080	0.000	1
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5,4x6]	H	4:1:1:1:	6:5:5:4:	4:	C[3,3,5,4x6]-4:H-1:H-1:H-1:	B[5x3,5,5,4x6]-6:B[3x3,5,5,7x6]-5:C[3x3,5,5,7x6]-5:C-4:	C-4:	C(C[3,3,5,4x6]B[3x3,5,5,7x6]B[5x3,5,5,4x6]C[3x3,5,5,7x6])(H)3	C[3,3,5,4x6](B[5x3,5,5,4x6]B[3x3,5,5,7x6]B[5x3,3x5,6,6]2C[3x3,5,5,7x6]H)(B[3x3,5,5,7x6]B[3x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]H)(C[3x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]C)(CH3)	H(CC[3,3,5,4x6]HH)	C(C[3,3,5,4x6]B[3x3,5,5,7x6]B[5x3,5,5,4x6]C[3x3,5,5,7x6])(H)3	C[3,3,5,4x6](B[5x3,5,5,4x6]B[3x3,5,5,7x6]B[5x3,3x5,6,6]2C[3x3,5,5,7x6]H)(B[3x3,5,5,7x6]B[3x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]H)(C[3x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]C)(CH3){1|B<5>,1|B<6>,1|H<2>,4|H<1>}	H(CC[3,3,5,4x6]HH)	109.4550	0.093	3	109.4550	0.009	3	109.4550	0.009	3	109.4550	0.009	3	109.4550	0.009	3	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5,6]	H	4:3:1:1:	6:5:4:4:	4:	C[3,3,5,6]-4:C[6a]-3:H-1:H-1:	B[5x3,5,6]-6:B[3x3,5,5,6,6]-5:B[3,3,5,6]-4:C-4:	C-4:	C(C[3,3,5,6]B[3x3,5,5,6,6]B[3,3,5,6]B[5x3,5,6])(C[6a]C[6a]2)(H)2	C[3,3,5,6](B[5x3,5,6]B[3x3,5,5,6,6]B[4x3,3x5,3x6]B[5x3,5,5,6]B[3,3,5,6]H)(B[3x3,5,5,6,6]B[4x3,3x5,3x6]B[5x3,5,5,6]B[5x3,5,6]H)(B[3,3,5,6]B[4x3,3x5,3x6]B[5x3,5,6]H)(CC[6a]HH)	H(CC[3,3,5,6]C[6a]H)	C(C[3,3,5,6]B[3x3,5,5,6,6]B[3,3,5,6]B[5x3,5,6])(C[6a]C[6a]2)(H)2	C[3,3,5,6](B[5x3,5,6]B[3x3,5,5,6,6]B[4x3,3x5,3x6]B[5x3,5,5,6]B[3,3,5,6]H)(B[3x3,5,5,6,6]B[4x3,3x5,3x6]B[5x3,5,5,6]B[5x3,5,6]H)(B[3,3,5,6]B[4x3,3x5,3x6]B[5x3,5,6]H)(CC[6a]HH){1|B<4>,1|B<5>,2|B<6>,3|H<1>}	H(CC[3,3,5,6]C[6a]H)	109.7378	0.328	4	109.7378	0.108	4	109.7378	0.108	4	109.7378	0.108	4	109.7378	0.108	4	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	10:4:4:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	Nb[11x3]-10:C[3,3,5]-4:C[3,3,5]-4:C-4:	C-4:	C(C[3,3,5]C[3,3,5]2Nb[11x3])(H)3	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]C[3,3,5]2Nb[11x3])(H)3	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3){1|S<2>,4|H<1>,7|C<4>}	H(CC[3,3,5]HH)	109.4702	0.039	10	109.4702	0.002	10	109.4702	0.002	10	109.4653	0.002	21	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	10:4:4:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	Nb[7x3,4]-10:C[3,3,5]-4:C[3,3,5]-4:C-4:	C-4:	C(C[3,3,5]Nb[7x3,4]C[3,3,5]2)(H)3	C[3,3,5](Nb[7x3,4]Nb[7x3,4]C[3,3,5]4N[3]2N[4]2)(C[3,3,5]Nb[7x3,4]C[3,3,5]C)2(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]Nb[7x3,4]C[3,3,5]2)(H)3	C[3,3,5](Nb[7x3,4]Nb[7x3,4]C[3,3,5]4N[3]2N[4]2)(C[3,3,5]Nb[7x3,4]C[3,3,5]C)2(CH3){1|C<3>,2|N<3>,9|C<4>}	H(CC[3,3,5]HH)	109.4609	0.046	11	109.4609	0.002	11	109.4609	0.002	11	109.4653	0.002	21	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	11:4:4:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	Nb[11x3]-11:C[3,3,5]-4:C[3,3,5]-4:C-4:	C-4:	C(C[3,3,5]C[3,3,5]2Nb[11x3])(H)3	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4H)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]C[3,3,5]2Nb[11x3])(H)3	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4H)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3){1|S<2>,3|H<1>,7|C<4>}	H(CC[3,3,5]HH)	109.4161	0.249	15	109.4161	0.062	15	109.4161	0.062	15	109.4266	0.052	18	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	11:4:4:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:C-4:	C-4:	C(C[3,3,5]Nb[8x3,5]C[3,3,5]2)(H)3	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]Nb[8x3,5]C[3,3,5]2)(H)3	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(CH3){2|Cl<1>,2|H<1>,7|C<4>}	H(CC[3,3,5]HH)	109.4793	0.029	3	109.4793	0.001	3	109.4793	0.001	3	109.4266	0.052	18	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	12:4:4:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:C-4:	C-4:	C(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C[3,3,5])(H)3	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C[3,3,5])(H)3	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3){3|H<1>,5|C<4>}	H(CC[3,3,5]HH)	109.4773	0.067	15	109.4773	0.005	15	109.4773	0.005	15	109.4608	0.006	35	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	12:4:4:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	C-4:	C(C[3,3,5]Nb[10x3,4]C[3,3,5]2)(H)3	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]Nb[10x3,4]C[3,3,5]2)(H)3	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3){1|Si<4>,2|C<4>,3|H<1>}	H(CC[3,3,5]HH)	109.4577	0.084	15	109.4577	0.007	15	109.4484	0.007	20	109.4608	0.006	35	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	12:4:4:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	C-4:	C(C[3,3,5]Nb[10x3,4]C[3,3,5]2)(H)3	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]Nb[10x3,4]C[3,3,5]2)(H)3	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CH3){1|Si<4>,1|H<1>,4|C<4>}	H(CC[3,3,5]HH)	109.4204	0.069	5	109.4204	0.005	5	109.4484	0.007	20	109.4608	0.006	35	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	14:4:4:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	Nb[15x3]-14:C[3,3,5]-4:C[3,3,5]-4:C-4:	C-4:	C(C[3,3,5]C[3,3,5]2Nb[15x3])(H)3	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]C[3,3,5]2Nb[15x3])(H)3	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3){1|S<2>,3|H<1>,4|H<2>,7|C<4>}	H(CC[3,3,5]HH)	109.4789	0.037	13	109.4806	0.001	23	109.4806	0.001	23	109.4806	0.001	23	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	14:4:4:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	Nb[15x3]-14:C[3,3,5]-4:C[3,3,5]-4:C-4:	C-4:	C(C[3,3,5]C[3,3,5]2Nb[15x3])(H)3	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]C[3,3,5]2Nb[15x3])(H)3	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3){1|Se<2>,3|H<1>,4|H<2>,7|C<4>}	H(CC[3,3,5]HH)	109.4828	0.026	10	109.4806	0.001	23	109.4806	0.001	23	109.4806	0.001	23	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	4:4:12:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-4:	C-4:	C(C[3,3,5]C[3,3,5]2Nb[10x3])(H)3	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)2(Nb[10x3]C[3,3,5]9CC)(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]C[3,3,5]2Nb[10x3])(H)3	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)2(Nb[10x3]C[3,3,5]9CC)(CH3){7|C<4>}	H(CC[3,3,5]HH)	109.4697	0.075	11	109.4697	0.006	11	109.4697	0.006	11	109.4697	0.006	11	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	4:4:6:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C-4:	C(C[3,3,5]C[3,3,5]2B[5x3])(H)3	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]C[3,3,5]2B[5x3])(H)3	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3){1|N<3>,3|C<4>}	H(CC[3,3,5]HH)	109.4850	0.061	8	109.4646	0.003	38	109.4647	0.129	52	109.4647	0.129	52	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	4:4:6:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C-4:	C(C[3,3,5]C[3,3,5]2B[5x3])(H)3	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]C[3,3,5]2B[5x3])(H)3	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3){2|C<3>,3|C<4>}	H(CC[3,3,5]HH)	109.4592	0.057	30	109.4646	0.003	38	109.4647	0.129	52	109.4647	0.129	52	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	4:4:6:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C-4:	C(C[3,3,5]C[3,3,5]2B[5x3])(H)3	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]C[3,3,5]2B[5x3])(H)3	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3){2|C<4>}	H(CC[3,3,5]HH)	109.4649	0.704	14	109.4649	0.496	14	109.4647	0.129	52	109.4647	0.129	52	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	9:4:4:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	I[8x3,5]-9:C[3,3,5]-4:C[3,3,5]-4:C-4:	C-4:	C(C[3,3,5]C[3,3,5]2I[8x3,5])(H)3	C[3,3,5](I[8x3,5]C[3,3,5]4C[3,3,6]2C[3,5,6]2)(C[3,3,5]C[3,3,5]I[8x3,5]C)2(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]C[3,3,5]2I[8x3,5])(H)3	C[3,3,5](I[8x3,5]C[3,3,5]4C[3,3,6]2C[3,5,6]2)(C[3,3,5]C[3,3,5]I[8x3,5]C)2(CH3){1|C<3>,3|C<4>,3|H<1>}	H(CC[3,3,5]HH)	109.3023	1.024	15	109.3023	1.049	15	109.3023	1.049	15	109.3517	0.741	21	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:1:1:1:	9:4:4:4:	4:	C[3,3,5]-4:H-1:H-1:H-1:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:C-4:	C-4:	C(C[3,3,5]Nb[5x3,5,5]C[3,3,5]2)(H)3	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(CH3)	H(CC[3,3,5]HH)	C(C[3,3,5]Nb[5x3,5,5]C[3,3,5]2)(H)3	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(CH3){2|H<1>,4|C<4>}	H(CC[3,3,5]HH)	109.4750	0.034	6	109.4750	0.001	6	109.4750	0.001	6	109.3517	0.741	21	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,5]	H	4:4:4:1:	12:4:4:4:	4:	C[3,3,5]-4:C-4:C-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	C-4:	C(C[3,3,5]Nb[10x3,4]C[3,3,5]2)(CH3)2(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH)	H(CC[3,3,5]CC)	C(C[3,3,5]Nb[10x3,4]C[3,3,5]2)(CH3)2(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH){1|Si<4>,1|H<1>,4|C<4>}	H(CC[3,3,5]CC)	107.9530	0.000	1	107.9530	0.000	1	107.9530	0.000	1	107.9530	0.000	1	109.4412	0.139	182	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,6]	H	4:1:1:1:	5:4:4:4:	4:	C[3,3,6]-4:H-1:H-1:H-1:	B[3x3,5]-5:C[3,5,6]-4:C[3,3,6]-4:C-4:	C-4:	C(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])(H)3	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,5,6]C[3x5,6,6]B[3x3,5]C)(C[3,3,6]B[3x3,5]C[3,5,6]C)(CH3)	H(CC[3,3,6]HH)	C(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])(H)3	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,5,6]C[3x5,6,6]B[3x3,5]C)(C[3,3,6]B[3x3,5]C[3,5,6]C)(CH3){3|C<3>,3|C<4>}	H(CC[3,3,6]HH)	109.4685	0.019	4	109.4685	0.000	4	109.4685	0.000	4	109.4685	0.000	4	109.1882	0.129	8	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,6]	H	4:4:1:1:	5:4:4:4:	4:	C[3,3,6]-4:C-4:H-1:H-1:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:C-4:	C-4:	C(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])(CCHH)(H)2	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]H)(C[3,5,6]B[3x3,5]C[5,6]Si)(CCHH)	H(CC[3,3,6]CH)	C(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])(CCHH)(H)2	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]H)(C[3,5,6]B[3x3,5]C[5,6]Si)(CCHH){1|Si<4>,4|C<3>}	H(CC[3,3,6]CH)	108.6505	0.012	2	108.6505	0.000	2	108.9080	0.090	4	108.9080	0.090	4	109.1882	0.129	8	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3,6]	H	4:4:1:1:	5:4:4:4:	4:	C[3,3,6]-4:C-4:H-1:H-1:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:C-4:	C-4:	C(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])(CH3)(H)2	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C[6a])(C[3,5,6]B[3x3,5]C[5,6]C)(CCHH)	H(CC[3,3,6]CH)	C(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])(CH3)(H)2	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C[6a])(C[3,5,6]B[3x3,5]C[5,6]C)(CCHH){7|C<3>}	H(CC[3,3,6]CH)	109.1655	0.073	2	109.1655	0.005	2	108.9080	0.090	4	108.9080	0.090	4	109.1882	0.129	8	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3]	H	4:1:1:1:	6:4:3:4:	4:	C[3,3]-4:H-1:H-1:H-1:	Nb[3x3,5]-6:C[3,3]-4:N[3]-3:C-4:	C-4:	C(C[3,3]Nb[3x3,5]C[3,3]N[3])(H)3	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,5]H)(N[3]Nb[3x3,5]C[6a])(CH3)	H(CC[3,3]HH)	C(C[3,3]Nb[3x3,5]C[3,3]N[3])(H)3	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,5]H)(N[3]Nb[3x3,5]C[6a])(CH3){2|C<3>,4|C<4>}	H(CC[3,3]HH)	109.4885	0.006	2	109.4885	0.000	2	109.4885	0.000	2	109.4885	0.000	2	109.4025	0.026	22	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3]	H	4:1:1:1:	7:4:3:4:	4:	C[3,3]-4:H-1:H-1:H-1:	Nb[3x3]-7:C[3,3]-4:N[3]-3:C-4:	C-4:	C(C[3,3]Nb[3x3]C[3,3]N[3])(H)3	C[3,3](Nb[3x3]C[3,3]N[3]2Cl3)(C[3,3]Nb[3x3]N[3]C)(N[3]Nb[3x3]C[6a])(CH3)	H(CC[3,3]HH)	C(C[3,3]Nb[3x3]C[3,3]N[3])(H)3	C[3,3](Nb[3x3]C[3,3]N[3]2Cl3)(C[3,3]Nb[3x3]N[3]C)(N[3]Nb[3x3]C[6a])(CH3){3|C<3>}	H(CC[3,3]HH)	109.4740	0.006	2	109.4740	0.000	2	109.4740	0.000	2	109.4650	0.000	5	109.4025	0.026	22	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3]	H	4:1:1:1:	7:4:3:4:	4:	C[3,3]-4:H-1:H-1:H-1:	Nb[4x3,4]-7:C[3,3]-4:N[3]-3:C-4:	C-4:	C(C[3,3]Nb[4x3,4]C[3,3]N[3])(H)3	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,3]H)(N[3]Nb[4x3,4]C[6a])(CH3)	H(CC[3,3]HH)	C(C[3,3]Nb[4x3,4]C[3,3]N[3])(H)3	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,3]H)(N[3]Nb[4x3,4]C[6a])(CH3){1|C<4>,5|C<3>}	H(CC[3,3]HH)	109.4590	0.028	3	109.4590	0.001	3	109.4590	0.001	3	109.4650	0.000	5	109.4025	0.026	22	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3]	H	4:1:1:1:	7:4:4:4:	4:	C[3,3]-4:H-1:H-1:H-1:	Nb[4x3,4]-7:C[3,4]-4:C[3,3]-4:C-4:	C-4:	C(C[3,3]Nb[4x3,4]C[3,3]C[3,4])(H)3	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,4]Nb[4x3,4]C[6a]C[4])(C[3,3]Nb[4x3,4]C[3,3]H)(CH3)	H(CC[3,3]HH)	C(C[3,3]Nb[4x3,4]C[3,3]C[3,4])(H)3	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,4]Nb[4x3,4]C[6a]C[4])(C[3,3]Nb[4x3,4]C[3,3]H)(CH3){1|C<4>,5|C<3>}	H(CC[3,3]HH)	109.4703	0.014	3	109.4703	0.000	3	109.4703	0.000	3	109.4703	0.000	3	109.4025	0.026	22	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3]	H	4:1:1:1:	8:4:3:4:	4:	C[3,3]-4:H-1:H-1:H-1:	Nb[5x3]-8:C[3,3]-4:N[3]-3:C-4:	C-4:	C(C[3,3]Nb[5x3]C[3,3]N[3])(H)3	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]C[3,3]H)(N[3]Nb[5x3]C[6a])(CH3)	H(CC[3,3]HH)	C(C[3,3]Nb[5x3]C[3,3]N[3])(H)3	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]C[3,3]H)(N[3]Nb[5x3]C[6a])(CH3){2|H<1>,3|C<3>,3|C<4>}	H(CC[3,3]HH)	109.4750	0.010	2	109.4750	0.000	2	109.4750	0.000	2	109.4770	0.001	5	109.4025	0.026	22	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3]	H	4:1:1:1:	8:4:3:4:	4:	C[3,3]-4:H-1:H-1:H-1:	Nb[6x3]-8:C[3,3]-4:N[3]-3:C-4:	C-4:	C(C[3,3]Nb[6x3]C[3,3]N[3])(H)3	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]H)(N[3]Nb[6x3]C[6a])(CH3)	H(CC[3,3]HH)	C(C[3,3]Nb[6x3]C[3,3]N[3])(H)3	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]H)(N[3]Nb[6x3]C[6a])(CH3){2|C<3>,4|C<4>}	H(CC[3,3]HH)	109.4783	0.049	3	109.4783	0.002	3	109.4783	0.002	3	109.4770	0.001	5	109.4025	0.026	22	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3]	H	4:1:1:1:	8:4:4:4:	4:	C[3,3]-4:H-1:H-1:H-1:	Nb[6x3]-8:C[3,3]-4:C[3,3]-4:C-4:	C-4:	C(C[3,3]Nb[6x3]C[3,3]2)(H)3	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]C[3,3]H)(CH3)	H(CC[3,3]HH)	C(C[3,3]Nb[6x3]C[3,3]2)(H)3	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]C[3,3]H)(CH3){1|C<3>,3|C<4>}	H(CC[3,3]HH)	109.4783	0.096	3	109.4783	0.009	3	109.4783	0.009	3	109.4783	0.009	3	109.4025	0.026	22	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3]	H	4:4:1:1:	8:4:3:4:	4:	C[3,3]-4:C-4:H-1:H-1:	Nb[6x3]-8:C[3,3]-4:N[3]-3:C-4:	C-4:	C(C[3,3]Nb[6x3]C[3,3]N[3])(CH3)(H)2	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(N[3]Nb[6x3]C)(CCHH)	H(CC[3,3]CH)	C(C[3,3]Nb[6x3]C[3,3]N[3])(CH3)(H)2	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(N[3]Nb[6x3]C)(CCHH){1|C<3>,1|H<1>,2|C<4>}	H(CC[3,3]CH)	109.1060	0.033	2	109.1060	0.001	2	109.1060	0.001	2	109.1060	0.001	2	109.4025	0.026	22	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,3]	H	4:4:1:1:	8:4:4:4:	4:	C[3,3]-4:C-4:H-1:H-1:	Nb[6x3]-8:C[3,3]-4:C[3,3]-4:C-4:	C-4:	C(C[3,3]Nb[6x3]C[3,3]2)(CH3)(H)2	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(CCHH)	H(CC[3,3]CH)	C(C[3,3]Nb[6x3]C[3,3]2)(CH3)(H)2	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(CCHH){1|C<3>,1|H<1>,2|C<4>}	H(CC[3,3]CH)	109.0545	0.025	2	109.0545	0.001	2	109.0545	0.001	2	109.0545	0.001	2	109.4025	0.026	22	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,4,3x6]	H	4:3:1:1:	6:5:4:4:	4:	C[3,4,3x6]-4:C[6a]-3:H-1:H-1:	B[4x3,4,5,5,8x6]-6:B[3x3,5,6x6]-5:B[3,4,3x6]-4:C-4:	C-4:	C(C[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]B[3,4,3x6])(C[6a]C[6a]2)(H)2	C[3,4,3x6](B[4x3,4,5,5,8x6]B[4x3,4,5,5,8x6]B[5x3,3x5,4x6]B[5x3,5,5,5x6]B[3x3,5,6x6]H)(B[3x3,5,6x6]B[4x3,4,5,5,8x6]B[5x3,5,5,5x6]C[3x3,5,5,8x6]H)(B[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]H)(CC[6a]HH)	H(CC[3,4,3x6]C[6a]H)	C(C[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]B[3,4,3x6])(C[6a]C[6a]2)(H)2	C[3,4,3x6](B[4x3,4,5,5,8x6]B[4x3,4,5,5,8x6]B[5x3,3x5,4x6]B[5x3,5,5,5x6]B[3x3,5,6x6]H)(B[3x3,5,6x6]B[4x3,4,5,5,8x6]B[5x3,5,5,5x6]C[3x3,5,5,8x6]H)(B[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]H)(CC[6a]HH){1|B<5>,1|C<4>,2|B<6>,4|H<1>}	H(CC[3,4,3x6]C[6a]H)	108.5740	0.041	2	108.5740	0.002	2	108.5740	0.002	2	108.6900	5.330	6	108.6900	5.330	6	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,4,3x6]	H	4:3:1:1:	6:5:4:4:	4:	C[3,4,3x6]-4:C[6a]-3:H-1:H-1:	B[4x3,4,5,5,8x6]-6:B[3x3,5,6x6]-5:C[3,4,3x6]-4:C-4:	C-4:	C(C[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]C[3,4,3x6])(C[6a]C[6a,6a]C[6a])(H)2	C[3,4,3x6](B[4x3,4,5,5,8x6]B[4x3,4,5,5,8x6]B[5x3,3x5,4x6]B[5x3,5,5,5x6]B[3x3,5,6x6]H)(B[3x3,5,6x6]B[4x3,4,5,5,8x6]B[4x3,5,5,8x6]B[5x3,5,5,5x6]H)(C[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]C)(CC[6a]HH)	H(CC[3,4,3x6]C[6a]H)	C(C[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]C[3,4,3x6])(C[6a]C[6a,6a]C[6a])(H)2	C[3,4,3x6](B[4x3,4,5,5,8x6]B[4x3,4,5,5,8x6]B[5x3,3x5,4x6]B[5x3,5,5,5x6]B[3x3,5,6x6]H)(B[3x3,5,6x6]B[4x3,4,5,5,8x6]B[4x3,5,5,8x6]B[5x3,5,5,5x6]H)(C[3,4,3x6]B[4x3,4,5,5,8x6]B[3x3,5,6x6]C)(CC[6a]HH){1|H<2>,3|B<6>,5|H<1>}	H(CC[3,4,3x6]C[6a]H)	108.7480	2.978	4	108.7480	8.869	4	108.7480	8.869	4	108.6900	5.330	6	108.6900	5.330	6	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,4,5,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,4,5,6]-4:H-1:H-1:H-1:	C[3,4,5,6]-4:C[3,5,5,6,6]-4:C[4,4,5,6,6]-4:C-4:	C-4:	C(C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C[3,4,5,6])(H)3	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3)	H(CC[3,4,5,6]HH)	C(C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C[3,4,5,6])(H)3	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3){4|C<4>}	H(CC[3,4,5,6]HH)	111.0498	1.680	24	111.0498	2.822	24	111.0498	2.822	24	111.0498	2.822	24	111.0498	2.822	24	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,4,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,4,5]-4:H-1:H-1:H-1:	C[3,5,6]-4:P[3,4,6]-4:C[4,5,6]-4:C-4:	C-4:	C(C[3,4,5]C[3,5,6]C[4,5,6]P[3,4,6])(H)3	C[3,4,5](C[3,5,6]P[3,4,6]C[5,6]C)(P[3,4,6]C[3,5,6]P[4,6]W)(C[4,5,6]C[5,6]P[4,6]C)(CH3)	H(CC[3,4,5]HH)	C(C[3,4,5]C[3,5,6]C[4,5,6]P[3,4,6])(H)3	C[3,4,5](C[3,5,6]P[3,4,6]C[5,6]C)(P[3,4,6]C[3,5,6]P[4,6]W)(C[4,5,6]C[5,6]P[4,6]C)(CH3){1|W<6>,3|C<4>}	H(CC[3,4,5]HH)	109.4840	0.023	2	109.4840	0.001	2	109.4840	0.001	2	109.4532	0.001	5	109.4532	0.001	5	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,4,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,4,5]-4:H-1:H-1:H-1:	Si[3,4,6]-4:C[3,5,6]-4:C[4,5,6]-4:C-4:	C-4:	C(C[3,4,5]Si[3,4,6]C[3,5,6]C[4,5,6])(H)3	C[3,4,5](Si[3,4,6]C[3,5,6]Si[4,6]N)(C[3,5,6]Si[3,4,6]C[5,6]C)(C[4,5,6]Si[4,6]C[5,6]C)(CH3)	H(CC[3,4,5]HH)	C(C[3,4,5]Si[3,4,6]C[3,5,6]C[4,5,6])(H)3	C[3,4,5](Si[3,4,6]C[3,5,6]Si[4,6]N)(C[3,5,6]Si[3,4,6]C[5,6]C)(C[4,5,6]Si[4,6]C[5,6]C)(CH3){1|Cl<1>,1|N<3>,2|C<4>}	H(CC[3,4,5]HH)	109.4327	0.027	3	109.4327	0.001	3	109.4327	0.001	3	109.4532	0.001	5	109.4532	0.001	5	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,4]	H	4:1:1:1:	4:4:4:4:	4:	C[3,4]-4:H-1:H-1:H-1:	C[3,4,6]-4:C[3,6]-4:C[4]-4:C-4:	C-4:	C(C[3,4]C[3,4,6]C[3,6]C[4])(H)3	C[3,4](C[3,4,6]C[4,6,6]C[3,6]H)(C[3,6]C[3,4,6]C[6]O)(C[4]C[4,6,6]HH)(CH3)	H(CC[3,4]HH)	C(C[3,4]C[3,4,6]C[3,6]C[4])(H)3	C[3,4](C[3,4,6]C[4,6,6]C[3,6]H)(C[3,6]C[3,4,6]C[6]O)(C[4]C[4,6,6]HH)(CH3){2|H<1>,3|C<4>}	H(CC[3,4]HH)	109.4675	0.025	2	109.4675	0.001	2	109.4675	0.001	2	109.4675	0.001	2	109.4675	0.001	2	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,5,6,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,5,6,6]-4:H-1:H-1:H-1:	C[3,4,5,6]-4:C[3,4,5,6]-4:C[3,5,5,6,6]-4:C-4:	C-4:	C(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]2)(H)3	C[3,5,5,6,6](C[3,4,5,6]C[4,4,5,6,6]C[3,4,5,6]C)2(C[3,5,5,6,6]C[3,4,5,6]2C)(CH3)	H(CC[3,5,5,6,6]HH)	C(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]2)(H)3	C[3,5,5,6,6](C[3,4,5,6]C[4,4,5,6,6]C[3,4,5,6]C)2(C[3,5,5,6,6]C[3,4,5,6]2C)(CH3){4|C<4>}	H(CC[3,5,5,6,6]HH)	111.5518	1.641	12	111.5518	2.694	12	111.5518	2.694	12	111.5518	2.694	12	111.5518	2.694	12	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,5,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,5,6]-4:H-1:H-1:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:C-4:	C-4:	C(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])(H)3	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]C)(CH3)	H(CC[3,5,5,6]HH)	C(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])(H)3	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]C)(CH3){1|O<1>,1|O<2>,4|H<1>}	H(CC[3,5,5,6]HH)	109.4600	0.037	3	109.4600	0.001	3	109.4600	0.001	3	109.4788	0.001	9	109.4788	0.001	9	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,5,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,5,6]-4:H-1:H-1:H-1:	C[3,5,5,6]-4:P[3,5,5]-4:C[3x5,6]-4:C-4:	C-4:	C(C[3,5,5,6]C[3,5,5,6]C[3x5,6]P[3,5,5])(H)3	C[3,5,5,6](C[3,5,5,6]C[3x5,6]P[3,5,5]C)(P[3,5,5]C[3,5,5,6]P[5,5]Mo)(C[3x5,6]C[4x5]C[5,6]C)(CH3)	H(CC[3,5,5,6]HH)	C(C[3,5,5,6]C[3,5,5,6]C[3x5,6]P[3,5,5])(H)3	C[3,5,5,6](C[3,5,5,6]C[3x5,6]P[3,5,5]C)(P[3,5,5]C[3,5,5,6]P[5,5]Mo)(C[3x5,6]C[4x5]C[5,6]C)(CH3){1|C<3>,1|H<1>,3|C<4>}	H(CC[3,5,5,6]HH)	109.4850	0.023	3	109.4882	0.001	6	109.4882	0.001	6	109.4788	0.001	9	109.4788	0.001	9	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,5,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,5,6]-4:H-1:H-1:H-1:	C[3,5,5,6]-4:P[3,5,5]-4:C[3x5,6]-4:C-4:	C-4:	C(C[3,5,5,6]C[3,5,5,6]C[3x5,6]P[3,5,5])(H)3	C[3,5,5,6](C[3,5,5,6]C[3x5,6]P[3,5,5]C)(P[3,5,5]C[3,5,5,6]P[5,5]Mo)(C[3x5,6]C[4x5]C[5,6]C)(CH3)	H(CC[3,5,5,6]HH)	C(C[3,5,5,6]C[3,5,5,6]C[3x5,6]P[3,5,5])(H)3	C[3,5,5,6](C[3,5,5,6]C[3x5,6]P[3,5,5]C)(P[3,5,5]C[3,5,5,6]P[5,5]Mo)(C[3x5,6]C[4x5]C[5,6]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	H(CC[3,5,5,6]HH)	109.4913	0.050	3	109.4882	0.001	6	109.4882	0.001	6	109.4788	0.001	9	109.4788	0.001	9	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,5]-4:H-1:H-1:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:C-4:	C-4:	C(C[3,5,5]C[3,5,5]2C[5,5])(H)3	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HH)(CH3)	H(CC[3,5,5]HH)	C(C[3,5,5]C[3,5,5]2C[5,5])(H)3	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HH)(CH3){2|C<3>,2|C<4>,3|H<1>}	H(CC[3,5,5]HH)	109.5090	0.022	3	109.5090	0.000	3	109.5090	0.000	3	110.1463	1.441	12	109.6763	1.211	20	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	C-4:	C(C[3,5,5]C[3,5]2C[5,5])(H)3	C[3,5,5](C[3,5]C[3,5]C[5]C)2(C[5,5]C[5]P[5]C)(CH3)	H(CC[3,5,5]HH)	C(C[3,5,5]C[3,5]2C[5,5])(H)3	C[3,5,5](C[3,5]C[3,5]C[5]C)2(C[5,5]C[5]P[5]C)(CH3){1|C<3>,1|H<1>,1|O<2>,1|W<6>,2|C<4>}	H(CC[3,5,5]HH)	110.7913	1.473	6	110.7913	2.170	6	110.7913	2.170	6	110.1463	1.441	12	109.6763	1.211	20	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,5]-4:H-1:H-1:H-1:	C[3,5]-4:P[3,5]-4:C[5,5]-4:C-4:	C-4:	C(C[3,5,5]C[3,5]C[5,5]P[3,5])(H)3	C[3,5,5](C[3,5]P[3,5]C[5]C)(P[3,5]C[3,5]N[5]W)(C[5,5]C[5]2C)(CH3)	H(CC[3,5,5]HH)	C(C[3,5,5]C[3,5]C[5,5]P[3,5])(H)3	C[3,5,5](C[3,5]P[3,5]C[5]C)(P[3,5]C[3,5]N[5]W)(C[5,5]C[5]2C)(CH3){1|C<3>,1|H<1>,3|C<4>}	H(CC[3,5,5]HH)	109.4933	0.031	3	109.4933	0.001	3	109.4933	0.001	3	110.1463	1.441	12	109.6763	1.211	20	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,5]	H	4:3:1:1:	4:4:2:4:	4:	C[3,5,5]-4:N-3:H-1:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:O[5,5]-2:C-4:	C-4:	C(C[3,5,5]C[3,5,5,6]2O[5,5])(NHS)(H)2	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]C)(O[5,5]C[4x5])(CHHN)	H(CC[3,5,5]HN)	C(C[3,5,5]C[3,5,5,6]2O[5,5])(NHS)(H)2	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]C)(O[5,5]C[4x5])(CHHN){1|C<4>,1|H<1>,3|C<3>}	H(CC[3,5,5]HN)	108.9970	0.040	2	108.9970	0.002	2	108.9970	0.002	2	108.9970	0.002	2	109.6763	1.211	20	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,5]	H	4:3:1:1:	4:4:4:4:	4:	C[3,5,5]-4:C-3:H-1:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	C-4:	C(C[3,5,5]C[3,5]2C[5,5])(CCH)(H)2	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(CCHH)	H(CC[3,5,5]CH)	C(C[3,5,5]C[3,5]2C[5,5])(CCH)(H)2	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(CCHH){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	H(CC[3,5,5]CH)	109.1590	0.151	4	109.1590	0.023	4	109.1590	0.023	4	109.1590	0.023	4	109.6763	1.211	20	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	C-4:	C(C[3,5,5]C[3,5]2C[5,5])(CH3)(H)2	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)2(C[5,5]C[5,6a]2C)(CCHH)	H(CC[3,5,5]CH)	C(C[3,5,5]C[3,5]2C[5,5])(CH3)(H)2	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)2(C[5,5]C[5,6a]2C)(CCHH){4|C<3>}	H(CC[3,5,5]CH)	108.5700	0.047	2	108.5700	0.002	2	108.5700	0.002	2	108.5700	0.002	2	109.6763	1.211	20	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6]-4:C[3,6,6]-4:C[3,5,6,6]-4:C-4:	C-4:	C(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])(H)3	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(CH3)	H(CC[3,5,6,6]HH)	C(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])(H)3	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(CH3){2|C<6>,2|H<1>,8|B<6>}	H(CC[3,5,6,6]HH)	109.5003	0.031	3	109.5003	0.001	3	109.5003	0.001	3	109.5003	0.001	3	109.5003	0.001	3	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5,6]-4:H-1:H-1:H-1:	C[5,5,6]-4:C[3,5,6]-4:O[3]-2:C-4:	C-4:	C(C[3,5,6]C[3,5,6]C[5,5,6]O[3])(H)3	C[3,5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[3,5,6]C[5,5,6]O[3]C)(O[3]C[3,5,6])(CH3)	H(CC[3,5,6]HH)	C(C[3,5,6]C[3,5,6]C[5,5,6]O[3])(H)3	C[3,5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[3,5,6]C[5,5,6]O[3]C)(O[3]C[3,5,6])(CH3){1|C<4>,2|C<3>,5|H<1>}	H(CC[3,5,6]HH)	109.4689	0.047	10	109.4689	0.002	10	109.4689	0.002	10	109.4689	0.002	10	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,5,6]-4:H-1:H-1:H-1:	C[3,4,5]-4:P[3,4,6]-4:C[5,6]-3:C-4:	C-4:	C(C[3,5,6]C[3,4,5]P[3,4,6]C[5,6])(H)3	C[3,5,6](C[3,4,5]C[4,5,6]P[3,4,6]C)(P[3,4,6]C[3,4,5]P[4,6]W)(C[5,6]C[5,6]C)(CH3)	H(CC[3,5,6]HH)	C(C[3,5,6]C[3,4,5]P[3,4,6]C[5,6])(H)3	C[3,5,6](C[3,4,5]C[4,5,6]P[3,4,6]C)(P[3,4,6]C[3,4,5]P[4,6]W)(C[5,6]C[5,6]C)(CH3){1|W<6>,3|C<4>}	H(CC[3,5,6]HH)	109.4400	0.011	3	109.4400	0.000	3	109.4400	0.000	3	109.4583	0.001	6	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,5,6]-4:H-1:H-1:H-1:	C[3,4,5]-4:Si[3,4,6]-4:C[5,6]-3:C-4:	C-4:	C(C[3,5,6]Si[3,4,6]C[3,4,5]C[5,6])(H)3	C[3,5,6](C[3,4,5]Si[3,4,6]C[4,5,6]C)(Si[3,4,6]C[3,4,5]Si[4,6]N)(C[5,6]C[5,6]C)(CH3)	H(CC[3,5,6]HH)	C(C[3,5,6]Si[3,4,6]C[3,4,5]C[5,6])(H)3	C[3,5,6](C[3,4,5]Si[3,4,6]C[4,5,6]C)(Si[3,4,6]C[3,4,5]Si[4,6]N)(C[5,6]C[5,6]C)(CH3){1|Cl<1>,1|N<3>,2|C<4>}	H(CC[3,5,6]HH)	109.4767	0.018	3	109.4767	0.000	3	109.4767	0.000	3	109.4583	0.001	6	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,6]-4:H-1:H-1:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C-4:	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(H)3	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3)	H(CC[3,5,6]HH)	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(H)3	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3){2|C<4>,4|H<1>}	H(CC[3,5,6]HH)	109.4745	0.020	6	109.4745	0.000	6	109.4787	0.001	9	109.5565	0.303	17	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,6]-4:H-1:H-1:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C-4:	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(H)3	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6a]H)(CH3)	H(CC[3,5,6]HH)	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(H)3	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6a]H)(CH3){1|H<1>,3|C<3>,3|C<4>}	H(CC[3,5,6]HH)	109.4870	0.032	3	109.4870	0.001	3	109.4787	0.001	9	109.5565	0.303	17	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,6]-4:H-1:H-1:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C-4:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(H)3	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CH3)	H(CC[3,5,6]HH)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(H)3	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CH3){1|C<3>,4|H<1>}	H(CC[3,5,6]HH)	109.4755	0.019	2	109.4755	0.000	2	109.4755	0.000	2	109.5565	0.303	17	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,6]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:C-4:	C-4:	C(C[3,5,6]C[3,5]C[3,6]C[5,6])(H)3	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(CH3)	H(CC[3,5,6]HH)	C(C[3,5,6]C[3,5]C[3,6]C[5,6])(H)3	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(CC[3,5,6]HH)	109.9277	1.472	3	109.9277	2.167	3	109.9277	2.167	3	109.5565	0.303	17	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,6]-4:H-1:H-1:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C-4:	C-4:	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(H)3	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(CH3)	H(CC[3,5,6]HH)	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(H)3	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(CH3){1|N<3>,2|C<3>,2|H<1>}	H(CC[3,5,6]HH)	109.4620	0.000	1	109.4620	0.000	1	109.4620	0.000	1	109.5565	0.303	17	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5,6]-4:H-1:H-1:H-1:	C[3,6,6]-4:N[3,5,6]-4:C[5,6]-4:C-4:	C-4:	C(C[3,5,6]C[3,6,6]N[3,5,6]C[5,6])(H)3	C[3,5,6](C[3,6,6]N[3,5,6]C[6,6]H)(N[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,3x6]HH)(CH3)	H(CC[3,5,6]HH)	C(C[3,5,6]C[3,6,6]N[3,5,6]C[5,6])(H)3	C[3,5,6](C[3,6,6]N[3,5,6]C[6,6]H)(N[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,3x6]HH)(CH3){2|C<4>,4|H<1>}	H(CC[3,5,6]HH)	109.4785	0.023	2	109.4785	0.001	2	109.4785	0.001	2	109.5565	0.303	17	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:1:1:1:	4:5:4:4:	4:	C[3,5,6]-4:H-1:H-1:H-1:	C[3x5,6,6]-4:B[3x3,5]-5:C[3,3,6]-4:C-4:	C-4:	C(C[3,5,6]C[3x5,6,6]B[3x3,5]C[3,3,6])(H)3	C[3,5,6](C[3x5,6,6]C[3x5,6,6]C[5,5,6]C[5])(B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(CH3)	H(CC[3,5,6]HH)	C(C[3,5,6]C[3x5,6,6]B[3x3,5]C[3,3,6])(H)3	C[3,5,6](C[3x5,6,6]C[3x5,6,6]C[5,5,6]C[5])(B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(CH3){1|H<1>,1|O<1>,1|O<2>,3|C<3>,5|C<4>}	H(CC[3,5,6]HH)	109.4900	0.055	5	109.4900	0.003	5	109.4900	0.003	5	109.4900	0.003	5	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:4:1:1:	4:4:2:4:	4:	C[3,5,6]-4:C-4:H-1:H-1:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:C-4:	C-4:	C(C[3,5,6]C[3,5,6]C[5,5,6]O[3])(CBrHH)(H)2	C[3,5,6](C[3,5,6]C[5,5,6]O[3]C)(C[5,5,6]C[5,5]C[5,6]H)(O[3]C[3,5,6])(CCHH)	H(CC[3,5,6]CH)	C(C[3,5,6]C[3,5,6]C[5,5,6]O[3])(CBrHH)(H)2	C[3,5,6](C[3,5,6]C[5,5,6]O[3]C)(C[5,5,6]C[5,5]C[5,6]H)(O[3]C[3,5,6])(CCHH){1|C<3>,1|C<4>,4|H<1>}	H(CC[3,5,6]CH)	109.3678	0.614	8	109.3678	0.377	8	109.3678	0.377	8	109.3678	0.377	8	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:C-4:	C-4:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CCHH)(H)2	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(CCHH)	H(CC[3,5,6]CH)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CCHH)(H)2	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(CCHH){5|C<3>}	H(CC[3,5,6]CH)	110.2850	1.420	2	110.2850	2.016	2	110.2850	2.016	2	110.2850	2.016	2	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:4:1:1:	5:4:3:4:	4:	C[3,5,6]-4:C-4:H-1:H-1:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:C-4:	C-4:	C(C[3,5,6]B[3x3,5]C[3,3,6]C[5,6])(CH3)(H)2	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(CCHH)	H(CC[3,5,6]CH)	C(C[3,5,6]B[3x3,5]C[3,3,6]C[5,6])(CH3)(H)2	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(CCHH){7|C<3>}	H(CC[3,5,6]CH)	108.8415	0.047	2	108.8415	0.002	2	108.8415	0.002	2	108.8415	0.002	2	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5,6]	H	4:4:2:1:	4:4:4:4:	4:	C[3,5,6]-4:C-4:O-2:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C-4:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CCHH)(OC)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CCHO)	H(CC[3,5,6]CO)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CCHH)(OC)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CCHO){1|C<3>,4|H<1>}	H(CC[3,5,6]CO)	109.3800	0.000	1	109.3800	0.000	1	109.3800	0.000	1	109.3800	0.000	1	109.4887	0.237	51	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:2:3:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]N[5]O)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]N[5]O)(CH3){1|C<4>,2|H<1>}	H(CC[3,5]HH)	109.4655	0.009	2	109.4655	0.000	2	109.4655	0.003	8	109.4655	0.003	8	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:2:3:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CH3){1|C<3>,1|H<1>}	H(CC[3,5]HH)	109.4655	0.065	6	109.4655	0.004	6	109.4655	0.003	8	109.4655	0.003	8	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:2:4:4:	4:	C[3,5]-4:Cl-1:Cl-1:H-1:	C[3,5,6]-4:O[3]-2:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5,6]C[5]O[3])(Cl)2(H)	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(CCl2H)	H(CC[3,5]Cl2)	C(C[3,5]C[3,5,6]C[5]O[3])(Cl)2(H)	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(CCl2H){1|O<2>,2|C<3>,2|H<1>}	H(CC[3,5]Cl2)	109.1630	0.000	1	109.1630	0.000	1	109.1630	0.000	1	109.3842	0.022	4	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:2:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5,6]-4:O[3]-2:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5,6]C[5]O[3])(H)3	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]O[5]HO)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5,6]C[5]O[3])(H)3	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]O[5]HO)(CH3){1|H<1>,2|C<4>,2|O<2>}	H(CC[3,5]HH)	109.4580	0.014	3	109.4580	0.000	3	109.4580	0.000	3	109.3842	0.022	4	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:3:3:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:Ga[3]-3:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]Ga[3]C[5])(H)3	C[3,5](C[3,5]Ga[3]C[5]C)(Ga[3]C[3,5]C[5])(C[5]C[5]C)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]Ga[3]C[5])(H)3	C[3,5](C[3,5]Ga[3]C[5]C)(Ga[3]C[3,5]C[5])(C[5]C[5]C)(CH3){2|C<3>,3|C<4>}	H(CC[3,5]HH)	109.4370	0.048	2	109.4370	0.002	2	109.4370	0.002	2	109.4820	0.007	18	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:3:3:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:In[3]-3:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]In[3]C[5])(H)3	C[3,5](C[3,5]In[3]C[5]C)(In[3]C[3,5]Rh)(C[5]C[5]C)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]In[3]C[5])(H)3	C[3,5](C[3,5]In[3]C[5]C)(In[3]C[3,5]Rh)(C[5]C[5]C)(CH3){2|C<4>}	H(CC[3,5]HH)	109.4868	0.102	10	109.4868	0.010	10	109.4876	0.007	16	109.4820	0.007	18	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:3:3:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:In[3]-3:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]In[3]C[5])(H)3	C[3,5](C[3,5]In[3]C[5]C)(In[3]C[3,5]Ru)(C[5]C[5]C)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]In[3]C[5])(H)3	C[3,5](C[3,5]In[3]C[5]C)(In[3]C[3,5]Ru)(C[5]C[5]C)(CH3){2|C<4>}	H(CC[3,5]HH)	109.4890	0.051	6	109.4890	0.003	6	109.4876	0.007	16	109.4820	0.007	18	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:3:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[5,5]-4:N[3,5]-3:C[3]-4:C-4:	C-4:	C(C[3,5]C[5,5]N[3,5]C[3])(H)3	C[3,5](C[5,5]C[5,6a]C[5]N[5])(N[3,5]C[3]C[5])(C[3]N[3,5]CH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[5,5]N[3,5]C[3])(H)3	C[3,5](C[5,5]C[5,6a]C[5]N[5])(N[3,5]C[3]C[5])(C[3]N[3,5]CH)(CH3){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(CC[3,5]HH)	109.4710	0.018	3	109.4710	0.000	3	109.4710	0.000	3	109.4710	0.000	3	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[3]O[5])(H)3	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]O[5])(H)3	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[3,5])(CH3){1|H<1>,2|C<3>,2|C<4>}	H(CC[3,5]HH)	109.4670	0.008	2	109.4670	0.000	2	109.4670	0.000	2	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5,6]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5,6]O[3])(H)3	C[3,5](C[3,5]C[5,6,6]O[3]H)(C[5,6]C[5,6]C[6]O)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5,6]O[3])(H)3	C[3,5](C[3,5]C[5,6,6]O[3]H)(C[5,6]C[5,6]C[6]O)(O[3]C[3,5])(CH3){1|C<3>,2|C<4>,4|H<1>}	H(CC[3,5]HH)	109.4987	0.042	3	109.4987	0.002	3	109.4987	0.002	3	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[3,5]O[3]C)(C[5]C[3,5]HH)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[3,5]O[3]C)(C[5]C[3,5]HH)(O[3]C[3,5])(CH3){1|C<4>,1|H<1>,1|O<2>}	H(CC[3,5]HH)	109.5390	0.127	3	109.5390	0.016	3	109.3775	0.150	43	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[3]C[5]O[3])(C[5]C[5]HH)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[3]C[5]O[3])(C[5]C[5]HH)(O[3]C[3,5])(CH3){1|O<2>,2|C<4>,4|H<1>}	H(CC[3,5]HH)	109.4793	0.047	3	109.4793	0.002	3	109.3775	0.150	43	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]2O[3])(C[5]C[5]HH)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]2O[3])(C[5]C[5]HH)(O[3]C[3,5])(CH3){1|O<2>,2|C<4>,4|H<1>}	H(CC[3,5]HH)	109.4729	0.035	8	109.4729	0.001	8	109.3775	0.150	43	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]2H)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]2H)(O[3]C[3,5])(CH3){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	H(CC[3,5]HH)	108.0187	0.361	3	108.0187	0.130	3	109.3775	0.150	43	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(CH3){1|N<3>,3|H<1>}	H(CC[3,5]HH)	109.4578	0.025	6	109.4578	0.001	6	109.3775	0.150	43	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(CH3){1|C<4>,1|H<1>,1|S<4>}	H(CC[3,5]HH)	109.4964	0.022	8	109.4891	0.001	11	109.3775	0.150	43	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(CH3){1|S<4>,2|H<1>}	H(CC[3,5]HH)	109.4697	0.012	3	109.4891	0.001	11	109.3775	0.150	43	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(CH3){1|C<4>,1|H<1>,1|S<4>}	H(CC[3,5]HH)	109.4450	0.028	3	109.4450	0.001	3	109.3775	0.150	43	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]HH)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]HH)(O[3]C[3,5])(CH3){1|C<3>,1|H<1>}	H(CC[3,5]HH)	109.4797	0.024	6	109.4797	0.001	6	109.3775	0.150	43	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[5,5]-4:C[3,5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5,5]O[3])(H)3	C[3,5](C[5,5]C[3x5,6]C[5,5]H)(C[3,5]C[5,5]O[3]H)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5,5]O[3])(H)3	C[3,5](C[5,5]C[3x5,6]C[5,5]H)(C[3,5]C[5,5]O[3]H)(O[3]C[3,5])(CH3){1|H<1>,3|C<4>,3|O<2>}	H(CC[3,5]HH)	109.4710	0.010	2	109.4710	0.000	2	109.4685	0.000	8	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[5,5]-4:C[3,5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5,5]O[3])(H)3	C[3,5](C[5,5]C[3x5]C[5,5]H)(C[3,5]C[5,5]O[3]H)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5,5]O[3])(H)3	C[3,5](C[5,5]C[3x5]C[5,5]H)(C[3,5]C[5,5]O[3]H)(O[3]C[3,5])(CH3){1|H<1>,3|C<4>,3|O<2>}	H(CC[3,5]HH)	109.4800	0.019	3	109.4800	0.000	3	109.4685	0.000	8	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[5,5]-4:C[3,5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5,5]O[3])(H)3	C[3,5](C[5,5]C[5,6a]N[5]O[5])(C[3,5]C[5,6a]O[3]H)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5,5]O[3])(H)3	C[3,5](C[5,5]C[5,6a]N[5]O[5])(C[3,5]C[5,6a]O[3]H)(O[3]C[3,5])(CH3){1|H<1>,2|C<3>,2|C<4>}	H(CC[3,5]HH)	109.4553	0.022	3	109.4553	0.000	3	109.4685	0.000	8	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5,6]O[3])(H)3	C[3,5](C[5,6]C[3,6]C[5,6]C)(C[3,5]O[3]P[5]H)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5,6]O[3])(H)3	C[3,5](C[5,6]C[3,6]C[5,6]C)(C[3,5]O[3]P[5]H)(O[3]C[3,5])(CH3){1|C<4>,1|O<2>,1|W<6>,3|C<3>}	H(CC[3,5]HH)	109.4650	0.026	3	109.4650	0.001	3	109.4650	0.001	3	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:2:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[5]-4:C[3,5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[5]C[5,5]C[6a]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5]O[3])(H)3	C[3,5](C[5]C[5,5]C[6a]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CH3){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(CC[3,5]HH)	109.4750	0.038	3	109.4750	0.001	3	109.4750	0.001	3	109.4070	0.105	62	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:3:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5,5]C[3,5]C[5])(H)3	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]C)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5,5]C[3,5]C[5])(H)3	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]C)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	H(CC[3,5]HH)	110.1113	1.248	6	110.1113	1.556	6	110.1113	1.556	6	109.6165	0.388	26	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:3:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5,5]-4:P[3,5]-4:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5,5]P[3,5]C[5])(H)3	C[3,5](C[3,5,5]C[5,5]P[3,5]C)(P[3,5]C[3,5,5]N[5]W)(C[5]C[5]C)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5,5]P[3,5]C[5])(H)3	C[3,5](C[3,5,5]C[5,5]P[3,5]C)(P[3,5]C[3,5,5]N[5]W)(C[5]C[5]C)(CH3){4|C<4>}	H(CC[3,5]HH)	109.4720	0.039	3	109.4720	0.001	3	109.4720	0.001	3	109.6165	0.388	26	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:3:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]O[5]O)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]O[5]O)(CH3){1|C<3>,1|H<1>}	H(CC[3,5]HH)	109.4600	0.022	3	109.4600	0.000	3	109.4595	0.001	11	109.6165	0.388	26	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:3:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(CH3){2|C<3>,2|H<1>}	H(CC[3,5]HH)	109.4585	0.046	2	109.4585	0.002	2	109.4595	0.001	11	109.6165	0.388	26	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:3:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	H(CC[3,5]HH)	109.4630	0.024	3	109.4630	0.001	3	109.4595	0.001	11	109.6165	0.388	26	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:3:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,4|C<3>}	H(CC[3,5]HH)	109.4563	0.041	3	109.4563	0.002	3	109.4595	0.001	11	109.6165	0.388	26	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:3:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:N[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]C[3]N[5])(H)3	C[3,5](C[3,5]C[3]N[5]C)(C[3]C[3,5]HH)(N[5]C[5]N)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]N[5])(H)3	C[3,5](C[3,5]C[3]N[5]C)(C[3]C[3,5]HH)(N[5]C[5]N)(CH3){1|N<3>,1|O<1>}	H(CC[3,5]HH)	109.4817	0.032	6	109.4817	0.001	6	109.4817	0.001	6	109.6165	0.388	26	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5,5]C[3,5]C[5])(H)3	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]HO)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5,5]C[3,5]C[5])(H)3	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]HO)(CH3){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	H(CC[3,5]HH)	109.5960	1.097	6	109.5960	1.203	6	109.5960	1.203	6	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5,6]C[3,6]C[5])(H)3	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]P[5]HH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5,6]C[3,6]C[5])(H)3	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]P[5]HH)(CH3){1|B<4>,1|C<3>,2|C<4>,2|H<1>,2|O<2>}	H(CC[3,5]HH)	109.4370	0.038	2	109.4370	0.001	2	109.4370	0.001	2	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]2C[5])(H)3	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]2C[5])(H)3	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	H(CC[3,5]HH)	109.4817	0.049	3	109.4817	0.002	3	109.4817	0.002	3	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|S<4>,2|H<1>,3|C<4>}	H(CC[3,5]HH)	109.4737	0.027	4	109.4737	0.001	4	109.6684	0.479	23	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|O<1>,1|S<4>}	H(CC[3,5]HH)	109.5190	0.017	2	109.4750	0.002	6	109.6684	0.479	23	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|S<4>,2|H<1>}	H(CC[3,5]HH)	109.4530	0.025	4	109.4750	0.002	6	109.6684	0.479	23	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	H(CC[3,5]HH)	109.4678	0.037	6	109.4678	0.001	6	109.6684	0.479	23	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CO)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CO)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	H(CC[3,5]HH)	109.4685	0.037	4	109.4685	0.001	4	109.6684	0.479	23	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CH3){1|N<2>,2|H<1>}	H(CC[3,5]HH)	110.9823	1.510	3	110.9823	2.279	3	109.6684	0.479	23	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:N[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]N[5])(H)3	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(N[5]C[5]CH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]N[5])(H)3	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(N[5]C[5]CH)(CH3){1|C<3>,3|H<1>}	H(CC[3,5]HH)	109.4915	0.016	2	109.4915	0.000	2	109.4915	0.000	2	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[5,5]C[3])(H)3	C[3,5](C[3,5]C[3]C[5]H)(C[5,5]C[5]2O[5])(C[3]C[3,5]HH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5,5]C[3])(H)3	C[3,5](C[3,5]C[3]C[5]H)(C[5,5]C[5]2O[5])(C[3]C[3,5]HH)(CH3){2|C<3>,6|H<1>}	H(CC[3,5]HH)	109.4552	0.040	6	109.4552	0.002	6	109.4552	0.001	13	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[5,5]C[3])(H)3	C[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]HH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5,5]C[3])(H)3	C[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]HH)(CH3){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	H(CC[3,5]HH)	109.4470	0.036	5	109.4470	0.001	5	109.4552	0.001	13	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[5,5]C[3])(H)3	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5,5]C[3])(H)3	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(CH3){2|C<4>,2|H<1>,4|C<3>}	H(CC[3,5]HH)	109.4760	0.006	2	109.4760	0.000	2	109.4552	0.001	13	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3,5]C[3]O)(C[5]C[3,5,6]HH)(C[3]C[3,5]HH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3,5]C[3]O)(C[5]C[3,5,6]HH)(C[3]C[3,5]HH)(CH3){1|H<1>,2|C<4>}	H(CC[3,5]HH)	109.4416	0.036	5	109.4416	0.001	5	110.1763	1.642	13	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(CH3){2|C<3>,4|H<1>}	H(CC[3,5]HH)	109.9330	0.827	3	109.9330	0.684	3	110.1763	1.642	13	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]N[5]C)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[3]N[5]C)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(CH3){1|C<4>,2|C<3>,3|H<1>}	H(CC[3,5]HH)	109.4540	0.017	2	109.4540	0.000	2	110.1763	1.642	13	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[3]C[5])(H)3	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(CH3){4|C<3>}	H(CC[3,5]HH)	112.1257	1.226	3	112.1257	1.503	3	110.1763	1.642	13	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	4:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[5,5]C[3])(H)3	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]C[5,5]C[3])(H)3	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	H(CC[3,5]HH)	109.4375	0.009	2	109.4375	0.000	2	109.4375	0.000	2	109.6928	0.644	64	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	6:4:3:4:	4:	C[3,5]-4:H-1:H-1:H-1:	Ga[3]-6:C[3,5]-4:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]Ga[3]C[5])(H)3	C[3,5](Ga[3]C[3,5]Fe2SS)(C[3,5]Ga[3]C[5]C)(C[5]C[5]C)(CH3)	H(CC[3,5]HH)	C(C[3,5]C[3,5]Ga[3]C[5])(H)3	C[3,5](Ga[3]C[3,5]Fe2SS)(C[3,5]Ga[3]C[5]C)(C[5]C[5]C)(CH3){2|C<4>}	H(CC[3,5]HH)	109.4598	0.037	5	109.4598	0.001	5	109.4598	0.001	5	109.4598	0.001	5	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:1:1:1:	6:4:4:4:	4:	C[3,5]-4:H-1:H-1:H-1:	Nb[3x3,5]-6:C[3,3]-4:C[5,5,6]-4:C-4:	C-4:	C(C[3,5]Nb[3x3,5]C[5,5,6]C[3,3])(H)3	C[3,5](Nb[3x3,5]C[3,3]2N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,3]H)(C[5,5,6]C[5,5,6]2H)(CH3)	H(CC[3,5]HH)	C(C[3,5]Nb[3x3,5]C[5,5,6]C[3,3])(H)3	C[3,5](Nb[3x3,5]C[3,3]2N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,3]H)(C[5,5,6]C[5,5,6]2H)(CH3){1|C<3>,2|H<1>,5|C<4>}	H(CC[3,5]HH)	109.4155	0.015	2	109.4155	0.000	2	109.4155	0.000	2	109.4155	0.000	2	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:2:1:1:	4:3:2:4:	4:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[5]-3:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(OSi)(H)2	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5,5]O)(O[3]C[3,5])(CHHO)	H(CC[3,5]HO)	C(C[3,5]C[3,5]C[5]O[3])(OSi)(H)2	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5,5]O)(O[3]C[3,5])(CHHO){1|C<4>,1|H<1>,2|N<2>}	H(CC[3,5]HO)	109.9030	0.027	3	109.9030	0.001	3	109.9030	0.001	3	109.9030	0.001	3	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:2:1:1:	4:4:2:4:	4:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[3]O[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO)	H(CC[3,5]HO)	C(C[3,5]C[3,5]C[3]O[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO){1|N<3>,1|O<2>,2|H<1>}	H(CC[3,5]HO)	109.1365	0.035	2	109.4178	0.129	6	109.4178	0.129	6	109.4178	0.129	6	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:2:1:1:	4:4:2:4:	4:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[3]O[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO)	H(CC[3,5]HO)	C(C[3,5]C[3,5]C[3]O[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO){1|N<3>,3|H<1>}	H(CC[3,5]HO)	109.5585	0.369	4	109.4178	0.129	6	109.4178	0.129	6	109.4178	0.129	6	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:2:1:1:	4:4:4:4:	4:	C[3,5]-4:O-2:H-1:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5,5]C[3,5]C[5])(OSi)(H)2	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]CH)(CHHO)	H(CC[3,5]HO)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OSi)(H)2	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]CH)(CHHO){1|C<4>,1|O<1>,3|H<1>}	H(CC[3,5]HO)	109.9580	0.022	3	109.9580	0.000	3	109.9580	0.000	3	110.1385	1.111	14	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:2:1:1:	4:4:4:4:	4:	C[3,5]-4:O-2:H-1:H-1:	C[3,5,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5,5]C[3]C[5])(OC)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CH)(CHHO)	H(CC[3,5]HO)	C(C[3,5]C[3,5,5]C[3]C[5])(OC)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CH)(CHHO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	H(CC[3,5]HO)	109.7590	0.006	2	109.7590	0.000	2	109.7590	0.000	2	110.1385	1.111	14	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:2:1:1:	4:4:4:4:	4:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(OC)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CHHO)	H(CC[3,5]HO)	C(C[3,5]C[3,5]C[3]C[5])(OC)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CHHO){1|O<1>,2|H<1>}	H(CC[3,5]HO)	112.4625	0.530	2	112.4625	0.281	2	110.2431	1.965	8	110.1385	1.111	14	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:2:1:1:	4:4:4:4:	4:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]F)(C[3]C[3,5]HH)(C[5]O[5]CH)(CHHO)	H(CC[3,5]HO)	C(C[3,5]C[3,5]C[3]C[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]F)(C[3]C[3,5]HH)(C[5]O[5]CH)(CHHO){1|H<1>,1|N<3>}	H(CC[3,5]HO)	109.8295	0.115	2	109.8295	0.013	2	110.2431	1.965	8	110.1385	1.111	14	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:2:1:1:	4:4:4:4:	4:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO)	H(CC[3,5]HO)	C(C[3,5]C[3,5]C[3]C[5])(OH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO){1|N<3>,1|O<2>,2|H<1>}	H(CC[3,5]HO)	109.3402	0.048	4	109.3402	0.002	4	110.2431	1.965	8	110.1385	1.111	14	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:2:1:1:	4:4:4:4:	4:	C[3,5]-4:O-2:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(OC)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO)	H(CC[3,5]HO)	C(C[3,5]C[3,5]C[3]C[5])(OC)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO){1|C<3>,1|O<2>,2|H<1>}	H(CC[3,5]HO)	110.6020	0.000	1	110.6020	0.000	1	110.6020	0.000	1	110.1385	1.111	14	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:3:1:1:	3:4:4:4:	4:	C[3,5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:C-4:	C-4:	C(C[3,5]C[5,6a]C[3,5]C[3])(C[6a]C[6a]2)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]N[5]H)(C[3]C[3,5]CC)(CC[6a]HH)	H(CC[3,5]C[6a]H)	C(C[3,5]C[5,6a]C[3,5]C[3])(C[6a]C[6a]2)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]N[5]H)(C[3]C[3,5]CC)(CC[6a]HH){1|H<1>,3|C<3>}	H(CC[3,5]C[6a]H)	108.3365	0.252	2	108.3365	0.064	2	108.3365	0.064	2	108.3365	0.064	2	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:3:1:1:	4:4:2:4:	4:	C[3,5]-4:C[5]-3:H-1:H-1:	C[3,5]-4:C[3,5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]2O[3])(C[5]C[5]2)(H)2	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]C)(O[3]C[3,5])(CC[5]HH)	H(CC[3,5]C[5]H)	C(C[3,5]C[3,5]2O[3])(C[5]C[5]2)(H)2	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]C)(O[3]C[3,5])(CC[5]HH){3|H<1>}	H(CC[3,5]C[5]H)	107.9445	0.187	2	107.9445	0.035	2	107.9445	0.035	2	107.9445	0.035	2	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:3:1:1:	4:4:4:4:	4:	C[3,5]-4:C-3:H-1:H-1:	C[3]-4:C[3,5]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]O)(H)2	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]O)(H)2	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CCHH){2|C<3>,4|H<1>}	H(CC[3,5]CH)	108.3200	0.000	1	108.3200	0.000	1	108.3200	0.000	1	108.3200	0.000	1	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:3:2:1:	4:3:2:4:	4:	C[3,5]-4:C[6a]-3:O-2:H-1:	C[3,5]-4:C[5]-3:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(C[6a]C[6a]2)(OH)(H)	C[3,5](C[3,5]C[5,5,6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,5])(CC[6a]HO)	H(CC[3,5]C[6a]O)	C(C[3,5]C[3,5]C[5]O[3])(C[6a]C[6a]2)(OH)(H)	C[3,5](C[3,5]C[5,5,6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,5])(CC[6a]HO){2|C<4>,2|H<1>}	H(CC[3,5]C[6a]O)	108.2590	0.000	1	108.2590	0.000	1	108.2590	0.000	1	108.2590	0.000	1	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:2:3:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(H)2	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(H)2	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH){1|C<3>,1|H<1>}	H(CC[3,5]CH)	109.2371	0.177	8	109.1647	0.084	12	109.1647	0.084	12	109.1647	0.084	12	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:2:3:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(H)2	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(H)2	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH){1|C<4>,1|H<1>}	H(CC[3,5]CH)	109.0198	0.440	4	109.1647	0.084	12	109.1647	0.084	12	109.1647	0.084	12	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:4:2:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CH)(O[3]C[3,5])(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CH)(O[3]C[3,5])(CCHH){1|O<2>,3|H<1>}	H(CC[3,5]CH)	108.1297	0.058	3	109.1769	0.542	10	108.8564	0.493	17	108.8564	0.493	17	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:4:2:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CH)(O[3]C[3,5])(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CH)(O[3]C[3,5])(CCHH){4|H<1>}	H(CC[3,5]CH)	109.6257	0.167	7	109.1769	0.542	10	108.8564	0.493	17	108.8564	0.493	17	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:4:2:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CO)(O[3]C[3,5])(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5]C[5]O[3])(CCCH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CO)(O[3]C[3,5])(CCHH){4|H<1>}	H(CC[3,5]CH)	108.1575	0.023	2	108.1575	0.001	2	108.8564	0.493	17	108.8564	0.493	17	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:4:2:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(CC[3]CH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CH)(O[3]C[3,5])(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5]C[5]O[3])(CC[3]CH)(H)2	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]CH)(O[3]C[3,5])(CCHH){4|H<1>}	H(CC[3,5]CH)	108.2800	0.077	3	108.2800	0.006	3	108.8564	0.493	17	108.8564	0.493	17	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:4:2:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(CC[5]HO)(H)2	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5]C[5]O[3])(CC[5]HO)(H)2	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(CCHH){1|C<4>,3|H<1>}	H(CC[3,5]CH)	108.8175	0.012	2	108.8175	0.000	2	108.8564	0.493	17	108.8564	0.493	17	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[3,5,6]-4:C[3,6]-4:C[5,6a]-3:C-4:	C-4:	C(C[3,5]C[3,5,6]C[5,6a]C[3,6])(CN[5]HH)(H)2	C[3,5](C[3,5,6]C[3,6]C[6]N[5])(C[3,6]C[3,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5,6]C[5,6a]C[3,6])(CN[5]HH)(H)2	C[3,5](C[3,5,6]C[3,6]C[6]N[5])(C[3,6]C[3,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CCHH){2|C<4>,3|C<3>,5|H<1>}	H(CC[3,5]CH)	107.2940	0.010	2	107.2940	0.000	2	107.2940	0.000	2	108.4676	0.549	8	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-4:	C-4:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(CH3)(H)2	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(CH3)(H)2	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	H(CC[3,5]CH)	108.8900	0.229	4	108.8900	0.052	4	108.8900	0.052	4	108.4676	0.549	8	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(CCHH){1|C<3>,1|O<1>}	H(CC[3,5]CH)	108.7965	0.006	2	108.7965	0.000	2	108.7965	0.000	2	108.4676	0.549	8	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5,6]C[3,6]C[5])(CHHO)(H)2	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HN)(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5,6]C[3,6]C[5])(CHHO)(H)2	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HN)(CCHH){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	H(CC[3,5]CH)	109.0305	0.013	2	109.0305	0.000	2	109.0305	0.000	2	108.7679	0.450	15	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[6]C)(C[5]C[5]CH)(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[6]C)(C[5]C[5]CH)(CCHH){1|O<2>,2|C<4>,4|H<1>}	H(CC[3,5]CH)	109.2490	0.315	3	109.2490	0.099	3	109.2490	0.099	3	108.7679	0.450	15	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[3]-4:C[3,5]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]HH)(H)2	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]HH)(H)2	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CCHH){2|C<3>,4|H<1>}	H(CC[3,5]CH)	108.9515	2.067	2	108.9515	4.272	2	108.9515	4.272	2	108.7679	0.450	15	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[5,6]C[3])(CCHH)(H)2	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH)	H(CC[3,5]CH)	C(C[3,5]C[3,5]C[5,6]C[3])(CCHH)(H)2	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH){1|C<3>,1|O<2>,3|H<1>}	H(CC[3,5]CH)	108.3075	0.090	4	108.3075	0.008	4	108.3075	0.008	4	108.7679	0.450	15	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(C[5]O[5]2C)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[5]HH)	H(CC[3,5]C[5]H)	C(C[3,5]C[3,5]C[3]C[5])(C[5]O[5]2C)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[5]HH){1|S<4>,2|H<1>}	H(CC[3,5]C[5]H)	108.6445	0.010	4	108.6445	0.000	4	108.6445	0.000	4	108.7679	0.450	15	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:2:1:	4:2:3:4:	4:	C[3,5]-4:C-4:O-2:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(CC[4]HH)(OC)(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHO)	H(CC[3,5]CO)	C(C[3,5]C[3,5]C[5]O[3])(CC[4]HH)(OC)(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHO){1|C<4>,1|H<1>}	H(CC[3,5]CO)	107.4460	0.000	1	107.4460	0.000	1	107.4460	0.000	1	107.4460	0.000	1	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C-4:O-2:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(OH)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCHO)	H(CC[3,5]CO)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(OH)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCHO){1|C<3>,2|C<4>,4|H<1>}	H(CC[3,5]CO)	107.3090	0.000	1	107.3090	0.000	1	107.3090	0.000	1	107.3090	0.000	1	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:2:1:	4:4:4:4:	4:	C[3,5]-4:C-4:O-2:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(CHHO)(OC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO)	H(CC[3,5]CO)	C(C[3,5]C[3,5]C[3]C[5])(CHHO)(OC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO){1|O<1>,2|H<1>}	H(CC[3,5]CO)	109.6120	0.000	1	109.6120	0.000	1	109.6120	0.000	1	109.6120	0.000	1	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:2:4:4:	4:	C[3,5]-4:C-4:C-4:H-1:	C[3,5,6]-4:O[3]-2:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5,6]C[5]O[3])(CC[3]HH)(CH3)(H)	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(CCCH)	H(CC[3,5]CC)	C(C[3,5]C[3,5,6]C[5]O[3])(CC[3]HH)(CH3)(H)	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(CCCH){1|C<3>,3|C<4>,3|H<1>}	H(CC[3,5]CC)	108.2010	0.000	1	108.2010	0.000	1	108.2010	0.000	1	108.2010	0.000	1	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:4:2:4:	4:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[3,5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]2O[3])(CC[5]HH)(CH3)(H)	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCCH)	H(CC[3,5]CC)	C(C[3,5]C[3,5]2O[3])(CC[5]HH)(CH3)(H)	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCCH){1|C<4>,2|H<1>}	H(CC[3,5]CC)	107.3010	0.000	1	107.3010	0.000	1	107.3010	0.000	1	107.0905	0.450	14	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:4:2:4:	4:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[3]C[5]O[3])(C[5]C[5]HH)(O[3]C[3,5])(CCCH)	H(CC[3,5]CC)	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[3]C[5]O[3])(C[5]C[5]HH)(O[3]C[3,5])(CCCH){2|C<4>,2|O<2>,3|H<1>}	H(CC[3,5]CC)	107.3885	0.344	2	107.3885	0.119	2	107.0852	0.526	12	107.0905	0.450	14	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:4:2:4:	4:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(CCCH)	H(CC[3,5]CC)	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(CCCH){1|C<4>,1|O<2>,2|H<1>}	H(CC[3,5]CC)	106.6270	0.000	1	106.9144	0.288	7	107.0852	0.526	12	107.0905	0.450	14	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:4:2:4:	4:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(CCCH)	H(CC[3,5]CC)	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(CCCH){1|C<4>,3|H<1>}	H(CC[3,5]CC)	106.9623	0.571	6	106.9144	0.288	7	107.0852	0.526	12	107.0905	0.450	14	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:4:2:4:	4:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HO)(O[3]C[3,5])(CCCH)	H(CC[3,5]CC)	C(C[3,5]C[3,5]C[5]O[3])(CCHH)(CH3)(H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HO)(O[3]C[3,5])(CCCH){1|C<4>,3|H<1>}	H(CC[3,5]CC)	106.5255	0.080	2	106.5255	0.006	2	107.0852	0.526	12	107.0905	0.450	14	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:4:2:4:	4:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5]O[3])(CH3)2(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(CCCH)	H(CC[3,5]CC)	C(C[3,5]C[3,5]C[5]O[3])(CH3)2(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(CCCH){1|C<3>,1|C<4>,2|H<1>}	H(CC[3,5]CC)	108.7930	0.000	1	108.7930	0.000	1	107.0852	0.526	12	107.0905	0.450	14	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:4:2:4:	4:	C[3,5]-4:C[6]-4:C-4:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-4:	C-4:	C(C[3,5]C[3,5]C[5,6]O[3])(C[6]C[6]O[6]H)(CH3)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CC[6]CH)	H(CC[3,5]C[6]C)	C(C[3,5]C[3,5]C[5,6]O[3])(C[6]C[6]O[6]H)(CH3)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CC[6]CH){2|C<4>,2|O<2>,3|H<1>}	H(CC[3,5]C[6]C)	106.9440	0.000	1	106.9440	0.000	1	106.9440	0.000	1	107.0905	0.450	14	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C-4:C-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-4:	C-4:	C(C[3,5]C[3,5,6]C[3,6]C[5])(CCCH)(CCHH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH)	H(CC[3,5]CC)	C(C[3,5]C[3,5,6]C[3,6]C[5])(CCCH)(CCHH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH){4|H<1>,5|C<4>}	H(CC[3,5]CC)	107.1020	0.000	1	107.1020	0.000	1	107.1020	0.000	1	107.1020	0.000	1	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C-4:C-4:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5,6]C[3]C[5])(CC[5]HH)(CH3)(H)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(CCCH)	H(CC[3,5]CC)	C(C[3,5]C[3,5,6]C[3]C[5])(CC[5]HH)(CH3)(H)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(CCCH){1|C<3>,2|C<4>,4|H<1>}	H(CC[3,5]CC)	107.6660	0.000	1	107.6660	0.000	1	107.6660	0.000	1	107.2747	0.075	7	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	H(CC[3,5]CC)	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|C<3>,1|C<4>,2|H<1>}	H(CC[3,5]CC)	107.0470	0.000	1	107.0470	0.000	1	107.2095	0.055	6	107.2747	0.075	7	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	H(CC[3,5]CC)	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|O<1>,2|C<4>}	H(CC[3,5]CC)	107.3900	0.000	1	107.3900	0.000	1	107.2095	0.055	6	107.2747	0.075	7	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]HH)(CCCH)	H(CC[3,5]CC)	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]HH)(CCCH){1|H<1>,1|O<2>,2|C<4>}	H(CC[3,5]CC)	106.9990	0.198	2	106.9990	0.039	2	107.2095	0.055	6	107.2747	0.075	7	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	H(CC[3,5]CC)	C(C[3,5]C[3,5]C[3]C[5])(CH3)2(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|C<4>,1|O<2>,2|H<1>}	H(CC[3,5]CC)	107.4110	0.071	2	107.4110	0.005	2	107.2095	0.055	6	107.2747	0.075	7	109.2275	0.848	299	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6,6]-4:H-1:H-1:H-1:	C[3,6,6]-4:C[3x6]-4:O[3]-2:C-4:	C-4:	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(H)3	C[3,6,6](C[3,6,6]C[5,4x6]O[3]H)(C[3x6]C[6,6]2H)(O[3]C[3,6,6])(CH3)	H(CC[3,6,6]HH)	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(H)3	C[3,6,6](C[3,6,6]C[5,4x6]O[3]H)(C[3x6]C[6,6]2H)(O[3]C[3,6,6])(CH3){3|C<4>,4|H<1>}	H(CC[3,6,6]HH)	109.4800	0.015	5	109.4800	0.000	5	109.4800	0.000	5	109.4673	0.001	11	109.4733	0.001	25	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6,6]-4:H-1:H-1:H-1:	C[3x6]-4:C[3,6,6]-4:O[3]-2:C-4:	C-4:	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(H)3	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]C)(O[3]C[3,6,6])(CH3)	H(CC[3,6,6]HH)	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(H)3	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]C)(O[3]C[3,6,6])(CH3){1|N<3>,2|C<3>,2|H<1>}	H(CC[3,6,6]HH)	109.4567	0.034	6	109.4567	0.001	6	109.4567	0.001	6	109.4673	0.001	11	109.4733	0.001	25	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,6,6]-4:H-1:H-1:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:C-4:	C-4:	C(C[3,6,6]C[3,5,6]2C[6,6])(H)3	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]O)(CH3)	H(CC[3,6,6]HH)	C(C[3,6,6]C[3,5,6]2C[6,6])(H)3	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	H(CC[3,6,6]HH)	109.4767	0.081	3	109.4767	0.007	3	109.4767	0.007	3	109.4767	0.007	3	109.4733	0.001	25	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6,6]-4:H-1:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[4,6,6]-4:C-4:	C-4:	C(C[3,6,6]C[3,6,6]C[4,6,6]C[3])(H)3	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3)	H(CC[3,6,6]HH)	C(C[3,6,6]C[3,6,6]C[4,6,6]C[3])(H)3	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3){2|C<3>,3|C<4>,4|H<1>}	H(CC[3,6,6]HH)	109.4900	0.025	3	109.4900	0.001	3	109.4900	0.001	3	109.4785	0.001	11	109.4733	0.001	25	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6,6]-4:H-1:H-1:H-1:	C[3,6,6]-4:C[4,6,6]-4:C[3]-4:C-4:	C-4:	C(C[3,6,6]C[3,6,6]C[4,6,6]C[3])(H)3	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[4,6,6]C[4,6]2H)(C[3]C[3,6,6]CH)(CH3)	H(CC[3,6,6]HH)	C(C[3,6,6]C[3,6,6]C[4,6,6]C[3])(H)3	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[4,6,6]C[4,6]2H)(C[3]C[3,6,6]CH)(CH3){3|C<4>,4|H<1>}	H(CC[3,6,6]HH)	109.4741	0.038	8	109.4741	0.001	8	109.4741	0.001	8	109.4785	0.001	11	109.4733	0.001	25	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	3:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-3:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3])(C[6]C[6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3])(C[6]C[6]HH)(O[3]C[3,6])(CH3){2|C<4>,3|H<1>}	H(CC[3,6]HH)	108.5520	2.660	3	108.5520	7.074	3	108.5520	7.074	3	108.5520	7.074	3	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:2:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6,6]-4:O[3]-2:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6,6]C[6]O[3])(H)3	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6,6]C[6]O[3])(H)3	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(CH3){1|O<1>,2|H<1>,4|C<4>}	H(CC[3,6]HH)	109.4673	0.020	3	109.4673	0.000	3	109.4673	0.000	3	110.4192	11.494	17	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:2:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CH3){1|C<4>,4|H<1>}	H(CC[3,6]HH)	109.4752	0.021	6	109.4752	0.000	6	109.4752	0.000	6	110.4192	11.494	17	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:2:3:4:	4:	C[3,6]-4:H-1:H-1:O-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)2(O)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO)	H(CC[3,6]HO)	C(C[3,6]C[3,6]C[6]O[3])(H)2(O)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO){1|C<3>,1|C<4>,2|O<2>}	H(CC[3,6]HO)	114.3740	4.575	4	111.4843	23.824	8	111.4843	23.824	8	110.4192	11.494	17	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:2:3:4:	4:	C[3,6]-4:H-1:H-1:O-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)2(O)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO)	H(CC[3,6]HO)	C(C[3,6]C[3,6]C[6]O[3])(H)2(O)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO){2|C<3>,2|O<2>}	H(CC[3,6]HO)	108.5945	3.520	4	111.4843	23.824	8	111.4843	23.824	8	110.4192	11.494	17	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:2:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,5,6]-4:O[3]-2:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,5,6]C[6]O[3])(H)3	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]CO)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,5,6]C[6]O[3])(H)3	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]CO)(CH3){1|O<2>,3|C<4>,4|H<1>}	H(CC[3,6]HH)	109.4710	0.004	2	109.4710	0.000	2	109.4710	0.000	2	109.4742	0.000	5	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:2:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6,6]-4:O[3]-2:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6,6]C[6]O[3])(H)3	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6,6]C[6]O[3])(H)3	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]HH)(CH3){1|O<2>,3|H<1>,4|C<4>}	H(CC[3,6]HH)	109.4763	0.024	3	109.4763	0.001	3	109.4763	0.001	3	109.4742	0.000	5	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:3:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-3:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CH3){1|H<1>,1|O<1>,2|C<4>}	H(CC[3,6]HH)	109.8672	0.387	12	109.8672	0.150	12	109.8672	0.150	12	109.8672	0.150	12	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:3:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,5,6]-4:P[3,5]-3:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,5,6]P[3,5]C[6])(H)3	C[3,6](C[3,5,6]N[5,6]P[3,5]C[6])(P[3,5]C[3,5,6]C[5])(C[6]C[6]H)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,5,6]P[3,5]C[6])(H)3	C[3,6](C[3,5,6]N[5,6]P[3,5]C[6])(P[3,5]C[3,5,6]C[5])(C[6]C[6]H)(CH3){3|C<3>,3|C<4>}	H(CC[3,6]HH)	109.4505	0.018	2	109.4505	0.000	2	109.4505	0.000	2	109.4505	0.000	2	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:3:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[6]N[3])(H)3	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(C[6]C[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]N[3])(H)3	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(CC[3,6]HH)	109.5010	0.047	3	109.5010	0.002	3	109.4834	0.001	10	109.4834	0.001	10	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:3:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[6]N[3])(H)3	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]N[3])(H)3	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CH3){1|C<3>,3|H<1>}	H(CC[3,6]HH)	109.4759	0.019	7	109.4759	0.000	7	109.4834	0.001	10	109.4834	0.001	10	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:Br-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(Br)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CBrHH)	H(CC[3,6]BrH)	C(C[3,6]C[3,6]C[6]O[3])(Br)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CBrHH){2|C<4>,3|H<1>}	H(CC[3,6]BrH)	109.4565	0.026	2	109.4565	0.001	2	109.4565	0.001	2	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,5,6]-4:C[6,6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,5,6]C[6,6]O[3])(H)3	C[3,6](C[3,5,6]C[5,6,6]C[5,6]O[3])(C[6,6]C[6,6]C[6]H)(O[3]C[3,5,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,5,6]C[6,6]O[3])(H)3	C[3,6](C[3,5,6]C[5,6,6]C[5,6]O[3])(C[6,6]C[6,6]C[6]H)(O[3]C[3,5,6])(CH3){2|O<2>,4|H<1>,5|C<4>}	H(CC[3,6]HH)	109.4870	0.018	3	109.4870	0.000	3	109.4870	0.000	3	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:O[6]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[3]O[6])(H)3	C[3,6](C[3,6]C[3]S[6]C)(C[3]C[3,6]Cl2)(O[6]C[6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]O[6])(H)3	C[3,6](C[3,6]C[3]S[6]C)(C[3]C[3,6]Cl2)(O[6]C[6])(CH3){1|C<4>,2|H<1>,2|O<1>}	H(CC[3,6]HH)	109.4660	0.011	2	109.4660	0.000	2	109.4660	0.000	2	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3){1|O<2>,2|C<4>,2|H<1>}	H(CC[3,6]HH)	109.4505	0.013	2	109.4505	0.000	2	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]HH)(O[3]C[3,6])(CH3){1|C<4>,1|N<3>,3|H<1>}	H(CC[3,6]HH)	109.4740	0.045	9	109.4740	0.002	9	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]HH)(O[3]C[3,6])(CH3){1|C<3>,1|C<4>,3|H<1>}	H(CC[3,6]HH)	109.3624	0.290	5	109.3624	0.084	5	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]HH)(O[3]C[3,6])(CH3){1|C<3>,2|C<4>,2|H<1>}	H(CC[3,6]HH)	109.4638	0.042	5	109.4642	0.001	10	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]HH)(O[3]C[3,6])(CH3){2|C<4>,3|H<1>}	H(CC[3,6]HH)	109.4646	0.019	5	109.4642	0.001	10	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])(CH3){1|N<4>,2|C<4>,2|H<1>}	H(CC[3,6]HH)	109.4773	0.040	3	109.4773	0.002	3	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(CH3){1|C<4>,1|N<4>,3|H<1>}	H(CC[3,6]HH)	109.4680	0.052	3	109.4722	0.001	11	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(CH3){1|H<1>,1|O<2>,3|C<4>}	H(CC[3,6]HH)	109.4637	0.043	3	109.4722	0.001	11	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(CH3){2|H<1>,3|C<4>}	H(CC[3,6]HH)	109.4798	0.032	5	109.4722	0.001	11	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6]CH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6]CH)(O[3]C[3,6])(CH3){2|H<1>,3|C<4>}	H(CC[3,6]HH)	109.4870	0.028	2	109.4870	0.001	2	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CH3){1|C<4>,1|N<3>,3|H<1>}	H(CC[3,6]HH)	109.4834	0.025	5	109.4698	0.004	8	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CH3){1|N<3>,2|C<4>,2|H<1>}	H(CC[3,6]HH)	109.4470	0.102	3	109.4698	0.004	8	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CH3){1|C<3>,2|C<4>,2|H<1>}	H(CC[3,6]HH)	109.4700	0.037	10	109.4728	0.002	13	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CH3){2|H<1>,3|C<4>}	H(CC[3,6]HH)	109.4820	0.055	3	109.4728	0.002	13	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(O[3]C[3,6])(CH3){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(CC[3,6]HH)	109.4720	0.054	3	109.4720	0.003	3	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(CH3){1|C<3>,1|C<4>,2|O<2>}	H(CC[3,6]HH)	109.4680	0.020	4	109.4646	0.000	7	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(CH3){1|H<1>,2|C<4>,2|O<2>}	H(CC[3,6]HH)	109.4600	0.025	3	109.4646	0.000	7	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]HO)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]HO)(O[3]C[3,6])(CH3){1|H<1>,1|O<2>,2|C<3>}	H(CC[3,6]HH)	109.4650	0.011	3	109.4650	0.000	3	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3){1|C<4>,1|C<7>,3|H<1>}	H(CC[3,6]HH)	109.5030	0.017	2	109.7522	0.673	25	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3){2|C<4>,3|H<1>}	H(CC[3,6]HH)	109.7739	0.853	23	109.7522	0.673	25	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3){1|C<3>,1|O<1>,1|O<2>}	H(CC[3,6]HH)	109.4627	0.036	3	109.4644	0.001	15	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3){1|C<4>,4|H<1>}	H(CC[3,6]HH)	109.4788	0.037	6	109.4644	0.001	15	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]O[3])(H)3	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3){2|C<4>,3|H<1>}	H(CC[3,6]HH)	109.4508	0.020	6	109.4644	0.001	15	109.5255	0.159	116	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[5,6]O[3])(H)3	C[3,6](C[5,6]C[5,6,6]C[5]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[5,6]O[3])(H)3	C[3,6](C[5,6]C[5,6,6]C[5]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(CH3){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	H(CC[3,6]HH)	109.3897	0.940	3	109.3897	0.884	3	109.3897	0.884	3	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6,6]O[3])(H)3	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6,6]O[3])(H)3	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CH3){1|O<2>,3|H<1>,4|C<4>}	H(CC[3,6]HH)	109.4820	0.029	3	109.4820	0.001	3	110.1658	0.772	11	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:2:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6,6]O[3])(H)3	C[3,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6,6]O[3])(H)3	C[3,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CH3){3|C<4>,5|H<1>}	H(CC[3,6]HH)	110.4223	0.909	8	110.4223	0.826	8	110.1658	0.772	11	109.5712	0.236	137	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6,6]C[3,6]C[6])(H)3	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6,6]C[3,6]C[6])(H)3	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(CH3){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	H(CC[3,6]HH)	110.5630	0.254	3	110.5630	0.065	3	110.5630	0.065	3	109.9333	3.708	48	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]2C[6])(C[3]C[3,6]HH)(C[6]C[6]H)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]2C[6])(C[3]C[3,6]HH)(C[6]C[6]H)(CH3){1|N<3>,2|C<4>,4|H<1>}	H(CC[3,6]HH)	109.4957	0.041	3	109.4957	0.002	3	109.4853	0.001	9	109.9333	3.708	48	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(CH3){1|N<3>,3|H<1>}	H(CC[3,6]HH)	109.4740	0.038	2	109.4740	0.001	2	109.4853	0.001	9	109.9333	3.708	48	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]O)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]O)(CH3){1|C<4>,1|S<4>,2|H<1>}	H(CC[3,6]HH)	109.4950	0.018	2	109.4950	0.000	2	109.4853	0.001	9	109.9333	3.708	48	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[5,5,6]C[3]C)(C[3]C[3,6]HH)(C[6]C[6]O)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[5,5,6]C[3]C)(C[3]C[3,6]HH)(C[6]C[6]O)(CH3){1|O<2>,2|C<4>,2|H<1>}	H(CC[3,6]HH)	109.4715	0.005	2	109.4715	0.000	2	109.4853	0.001	9	109.9333	3.708	48	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:N[3]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[6]N[3])(H)3	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]N[3])(H)3	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3){1|C<4>,1|O<2>,3|H<1>}	H(CC[3,6]HH)	109.4698	0.028	9	109.4737	0.001	12	109.4737	0.001	12	109.9333	3.708	48	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:N[3]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[6]N[3])(H)3	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6]N[3])(H)3	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3){1|O<2>,2|C<4>,2|H<1>}	H(CC[3,6]HH)	109.4857	0.056	3	109.4737	0.001	12	109.4737	0.001	12	109.9333	3.708	48	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	H(CC[3,6]HH)	109.8590	0.506	12	109.8590	0.256	12	110.2524	7.224	24	109.9333	3.708	48	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[4,6]O)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[4,6]O)(CH3){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	H(CC[3,6]HH)	110.1382	3.684	6	110.1382	13.572	6	110.2524	7.224	24	109.9333	3.708	48	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	H(CC[3,6]HH)	110.9970	6.380	3	111.1535	17.734	6	110.2524	7.224	24	109.9333	3.708	48	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:3:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3){1|H<1>,1|O<1>,5|C<3>}	H(CC[3,6]HH)	111.3100	1.885	3	111.1535	17.734	6	110.2524	7.224	24	109.9333	3.708	48	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6,6]C[3,6]C[6])(H)3	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[5,6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6,6]C[3,6]C[6])(H)3	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[5,6]HH)(CH3){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	H(CC[3,6]HH)	111.0843	2.031	3	111.0843	4.124	3	111.0843	4.124	3	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]HH)(CH3){2|H<1>,3|C<4>}	H(CC[3,6]HH)	109.4502	0.251	5	109.4502	0.063	5	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]BrH)(C[6]C[3,6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]BrH)(C[6]C[3,6]HH)(CH3){2|H<1>,3|C<4>}	H(CC[3,6]HH)	110.9765	2.541	6	110.9765	6.457	6	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3){2|H<1>,3|C<4>}	H(CC[3,6]HH)	111.5397	2.273	6	111.5397	5.167	6	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,2|H<1>}	H(CC[3,6]HH)	109.4880	0.000	1	109.4880	0.000	1	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|C<3>,1|H<1>,1|S<4>}	H(CC[3,6]HH)	109.4690	0.026	3	109.4690	0.001	3	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(CC[3,6]HH)	109.4711	0.118	17	109.4711	0.014	17	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	H(CC[3,6]HH)	109.4730	0.038	3	109.4730	0.001	3	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3){2|C<4>,3|H<1>}	H(CC[3,6]HH)	109.4567	0.041	3	109.4567	0.002	3	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,2|H<1>}	H(CC[3,6]HH)	109.4767	0.018	3	109.7057	0.507	23	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(CC[3,6]HH)	109.7400	0.760	20	109.7057	0.507	23	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,1|W<7>}	H(CC[3,6]HH)	109.4993	0.011	3	109.4993	0.000	3	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(CC[3,6]HH)	109.4943	0.057	6	109.4943	0.003	6	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(CC[3,6]HH)	109.4533	0.039	3	109.4533	0.002	3	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|C<4>,1|O<1>,1|S<4>,2|C<3>}	H(CC[3,6]HH)	109.4805	0.030	2	109.4758	0.001	5	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|O<2>,2|H<1>,3|C<3>}	H(CC[3,6]HH)	109.4727	0.031	3	109.4758	0.001	5	109.7913	1.225	84	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:S[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]S[6])(H)3	C[3,6](C[3,6]C[3]O[6]C)(C[3]C[3,6]Cl2)(S[6]C[6]OO)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]S[6])(H)3	C[3,6](C[3,6]C[3]O[6]C)(C[3]C[3,6]Cl2)(S[6]C[6]OO)(CH3){1|C<4>,2|H<1>}	H(CC[3,6]HH)	109.4880	0.030	2	109.4880	0.001	2	109.4880	0.001	2	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6,6]-4:C[3]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[6,6]C[3])(H)3	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6]Br2)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[6,6]C[3])(H)3	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6]Br2)(CH3){1|N<3>,2|C<4>,5|H<1>}	H(CC[3,6]HH)	109.4940	1.219	3	109.4940	1.487	3	109.4940	1.487	3	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:C[3]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]CH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[3,6]C[3]C[6])(H)3	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]CH)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(CC[3,6]HH)	109.4700	0.016	2	109.4700	0.000	2	109.4700	0.000	2	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[5,5,6]-4:C[3,6]-4:C[3]-4:C-4:	C-4:	C(C[3,6]C[5,5,6]C[3,6]C[3])(H)3	C[3,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[5,5,6]C[3,6]C[3])(H)3	C[3,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(CH3){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	H(CC[3,6]HH)	109.4735	0.005	2	109.4735	0.000	2	109.4735	0.000	2	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:1:1:1:	4:4:4:4:	4:	C[3,6]-4:H-1:H-1:H-1:	C[5,6,6]-4:C[3,6]-4:C[3]-4:C-4:	C-4:	C(C[3,6]C[5,6,6]C[3,6]C[3])(H)3	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]ClH)(CH3)	H(CC[3,6]HH)	C(C[3,6]C[5,6,6]C[3,6]C[3])(H)3	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]ClH)(CH3){2|C<3>,2|C<4>,4|H<1>}	H(CC[3,6]HH)	109.4867	0.020	3	109.4867	0.000	3	109.4867	0.000	3	109.7932	1.215	99	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:2:1:1:	4:2:3:4:	4:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(OS)(H)2	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(CHHO)	H(CC[3,6]HO)	C(C[3,6]C[3,6]C[6]O[3])(OS)(H)2	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(CHHO){2|C<4>,2|H<1>}	H(CC[3,6]HO)	110.4060	0.030	2	110.4060	0.001	2	110.4060	0.001	2	110.4060	0.001	2	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:2:1:1:	4:3:2:4:	4:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:C[6]-3:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CHHO)	H(CC[3,6]HO)	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CHHO){1|H<1>,2|C<4>,2|O<2>}	H(CC[3,6]HO)	109.8440	0.017	2	109.8440	0.000	2	109.8440	0.000	2	109.8440	0.000	2	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:2:1:1:	4:3:4:4:	4:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[6]N[3])(OSi)(H)2	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CHHO)	H(CC[3,6]HO)	C(C[3,6]C[3,6]C[6]N[3])(OSi)(H)2	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CHHO){2|C<4>,3|H<1>}	H(CC[3,6]HO)	112.7555	0.729	2	112.7555	0.531	2	112.7555	0.531	2	112.7555	0.531	2	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:2:1:1:	4:4:2:4:	4:	C[3,6]-4:O-2:H-1:H-1:	C[3,5,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,5,6]C[6]O[3])(OH)(H)2	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(C[6]C[3,6]CH)(O[3]C[3,5,6])(CHHO)	H(CC[3,6]HO)	C(C[3,6]C[3,5,6]C[6]O[3])(OH)(H)2	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(C[6]C[3,6]CH)(O[3]C[3,5,6])(CHHO){1|O<2>,2|H<1>,5|C<4>}	H(CC[3,6]HO)	108.6355	0.025	2	108.6355	0.001	2	108.6355	0.001	2	109.4351	0.295	9	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:2:1:1:	4:4:2:4:	4:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CHHO)	H(CC[3,6]HO)	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CHHO){1|C<4>,2|H<1>,2|O<2>}	H(CC[3,6]HO)	109.5943	0.476	3	109.5943	0.227	3	109.6452	0.140	6	109.4351	0.295	9	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:2:1:1:	4:4:2:4:	4:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CHHO)	H(CC[3,6]HO)	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CHHO){1|O<2>,2|C<4>,2|H<1>}	H(CC[3,6]HO)	109.8915	0.030	2	109.8915	0.001	2	109.6452	0.140	6	109.4351	0.295	9	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:2:1:1:	4:4:2:4:	4:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(OH)(H)2	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]HO)(O[3]C[3,6])(CHHO)	H(CC[3,6]HO)	C(C[3,6]C[3,6]C[6]O[3])(OH)(H)2	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]HO)(O[3]C[3,6])(CHHO){1|H<1>,2|C<4>,2|O<2>}	H(CC[3,6]HO)	109.3050	0.000	1	109.3050	0.000	1	109.6452	0.140	6	109.4351	0.295	9	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:2:1:1:	4:4:2:4:	4:	C[3,6]-4:O-2:H-1:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6,6]O[3])(OC)(H)2	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CHHO)	H(CC[3,6]HO)	C(C[3,6]C[3,6]C[6,6]O[3])(OC)(H)2	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CHHO){1|O<2>,3|C<4>,4|H<1>}	H(CC[3,6]HO)	109.7740	0.000	1	109.7740	0.000	1	109.7740	0.000	1	109.4351	0.295	9	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:2:1:1:	4:4:4:4:	4:	C[3,6]-4:O-2:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(OC)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(CHHO)	H(CC[3,6]HO)	C(C[3,6]C[3,6]C[3]C[6])(OC)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(CHHO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(CC[3,6]HO)	108.8100	0.000	1	108.8100	0.000	1	108.8100	0.000	1	108.8100	0.000	1	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:2:2:1:	4:4:2:4:	4:	C[3,6]-4:C-2:O-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(CC)(OH)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCHO)	H(CC[3,6]CO)	C(C[3,6]C[3,6]C[6]O[3])(CC)(OH)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCHO){1|C<4>,4|H<1>}	H(CC[3,6]CO)	106.9980	0.000	1	106.9980	0.000	1	106.9980	0.000	1	106.9980	0.000	1	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:3:1:1:	4:2:3:4:	4:	C[3,6]-4:C-3:H-1:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHH){1|Br<1>,1|C<3>,2|O<2>}	H(CC[3,6]CH)	106.2225	0.739	2	106.2225	0.546	2	106.2225	0.546	2	106.2225	0.546	2	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:3:1:1:	4:4:2:4:	4:	C[3,6]-4:C-3:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CCHH){1|C<2>,1|C<4>,1|H<1>,1|O<2>}	H(CC[3,6]CH)	109.5490	0.059	2	109.5490	0.004	2	109.5490	0.004	2	109.2972	0.086	4	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:3:1:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-3:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(C[6]C[6]2)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CC[6]HH)	H(CC[3,6]C[6]H)	C(C[3,6]C[3,6]C[6]O[3])(C[6]C[6]2)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CC[6]HH){2|H<1>,3|C<4>}	H(CC[3,6]C[6]H)	109.0455	0.019	2	109.0455	0.000	2	109.0455	0.000	2	109.2972	0.086	4	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:3:2:1:	4:2:3:4:	4:	C[3,6]-4:C-3:O-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(COO)(OC)(H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHO)	H(CC[3,6]CO)	C(C[3,6]C[3,6]C[6]O[3])(COO)(OC)(H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHO){1|C<3>,1|C<4>,2|O<2>}	H(CC[3,6]CO)	108.6580	0.000	1	108.6580	0.000	1	108.6580	0.000	1	108.6580	0.000	1	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:2:3:4:	4:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(CCCH)(H)2	C[3,6](C[3,6]C[6]O[3]O)(O[3]C[3,6])(C[6]C[6]O)(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[6]O[3])(CCCH)(H)2	C[3,6](C[3,6]C[6]O[3]O)(O[3]C[3,6])(C[6]C[6]O)(CCHH){1|C<3>,1|N<3>,1|O<1>}	H(CC[3,6]CH)	107.9237	0.286	3	107.9237	0.082	3	107.9237	0.082	3	107.9237	0.082	3	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:3:4:4:	4:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[6]N[3])(CCHH)(H)2	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[6]N[3])(CCHH)(H)2	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CCHH){1|O<2>,2|C<4>,2|H<1>}	H(CC[3,6]CH)	109.5790	0.017	2	109.5790	0.000	2	109.5790	0.000	2	109.5790	0.000	2	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:4:2:4:	4:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(CCHO)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[6]O[3])(CCHO)(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CCHH){1|C<4>,4|H<1>}	H(CC[3,6]CH)	108.9690	0.014	2	108.9690	0.000	2	108.5508	0.714	6	108.6028	0.460	12	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:4:2:4:	4:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(CC[6]HH)(H)2	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[6]O[3])(CC[6]HH)(H)2	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCHH){2|C<4>,3|H<1>}	H(CC[3,6]CH)	107.4695	0.006	2	107.4695	0.000	2	108.5508	0.714	6	108.6028	0.460	12	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:4:2:4:	4:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(CH3)(H)2	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6]CH)(O[3]C[3,6])(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[6]O[3])(CH3)(H)2	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6]CH)(O[3]C[3,6])(CCHH){2|C<4>,3|H<1>}	H(CC[3,6]CH)	109.2140	0.017	2	109.2140	0.000	2	108.5508	0.714	6	108.6028	0.460	12	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:4:2:4:	4:	C[3,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[5,6]O[3])(CCHH)(H)2	C[3,6](C[5,6]C[5,5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[5,6]O[3])(CCHH)(H)2	C[3,6](C[5,6]C[5,5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	H(CC[3,6]CH)	108.9170	0.025	2	108.9170	0.001	2	108.6547	0.293	6	108.6028	0.460	12	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:4:2:4:	4:	C[3,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[5,6]O[3])(CCHH)(H)2	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[5,6]O[3])(CCHH)(H)2	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	H(CC[3,6]CH)	109.0835	0.021	2	108.5235	0.419	4	108.6547	0.293	6	108.6028	0.460	12	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:4:2:4:	4:	C[3,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[5,6]O[3])(CCHH)(H)2	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[5,6]O[3])(CCHH)(H)2	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH){2|O<2>,3|C<4>,3|H<1>}	H(CC[3,6]CH)	107.9635	0.040	2	108.5235	0.419	4	108.6547	0.293	6	108.6028	0.460	12	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6,6]C[3]C[6])(CCHH)(H)2	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]CH)(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6,6]C[3]C[6])(CCHH)(H)2	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]CH)(CCHH){3|C<4>,5|H<1>}	H(CC[3,6]CH)	108.8075	0.037	2	108.8075	0.001	2	108.8075	0.001	2	108.0048	1.692	13	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C-4:H-1:H-1:	C[3,6,6]-4:C[5,6]-4:C[3]-4:C-4:	C-4:	C(C[3,6]C[3,6,6]C[5,6]C[3])(CCHH)(H)2	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[5,6]C[5,6]C[5]H)(C[3]C[3,6,6]HH)(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6,6]C[5,6]C[3])(CCHH)(H)2	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[5,6]C[5,6]C[5]H)(C[3]C[3,6,6]HH)(CCHH){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	H(CC[3,6]CH)	108.2850	2.690	2	108.2850	7.235	2	108.2850	7.235	2	108.0048	1.692	13	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(CCl3)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[3]C[6])(CCl3)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CCHH){1|C<4>,4|H<1>}	H(CC[3,6]CH)	107.8960	0.023	2	107.8960	0.001	2	107.8480	0.007	3	108.0048	1.692	13	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(CHHN)(H)2	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[3]C[6])(CHHN)(H)2	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(CCHH){2|C<3>,2|H<1>}	H(CC[3,6]CH)	107.7520	0.000	1	107.7520	0.000	1	107.8480	0.007	3	108.0048	1.692	13	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C-4:H-1:H-1:	C[3]-4:C[3,6]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(CHHO)(H)2	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[3]C[6])(CHHO)(H)2	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH){1|C<4>,2|C<3>,4|H<1>}	H(CC[3,6]CH)	108.6300	0.051	4	108.6300	0.003	4	108.6300	0.003	4	108.0048	1.692	13	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C-4:H-1:H-1:	P[6]-4:C[3,6]-4:C[3]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]P[6])(CH3)(H)2	C[3,6](P[6]C[6,6a]C[6a]2)(C[3,6]C[3]S[6]N)(C[3]C[3,6]CH)(CCHH)	H(CC[3,6]CH)	C(C[3,6]C[3,6]C[3]P[6])(CH3)(H)2	C[3,6](P[6]C[6,6a]C[6a]2)(C[3,6]C[3]S[6]N)(C[3]C[3,6]CH)(CCHH){6|C<3>}	H(CC[3,6]CH)	105.9065	1.074	2	105.9065	1.154	2	105.9065	1.154	2	108.0048	1.692	13	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(C[3]C[3]O[3]H)(OH)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HO)(O[3]C[3,6])(CC[3]HO)	H(CC[3,6]C[3]O)	C(C[3,6]C[3,6]C[6]O[3])(C[3]C[3]O[3]H)(OH)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HO)(O[3]C[3,6])(CC[3]HO){2|H<1>,3|C<4>}	H(CC[3,6]C[3]O)	109.2720	0.000	1	109.2720	0.000	1	109.2720	0.000	1	109.2720	0.000	1	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:2:1:	4:4:4:4:	4:	C[3,6]-4:C-4:O-2:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(CCHH)(OC)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO)	H(CC[3,6]CO)	C(C[3,6]C[3,6]C[3]C[6])(CCHH)(OC)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO){1|C<4>,4|H<1>}	H(CC[3,6]CO)	109.4170	0.000	1	109.4170	0.000	1	109.4170	0.000	1	109.4170	0.000	1	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:4:1:	4:3:2:4:	4:	C[3,6]-4:C-4:C-4:H-1:	C[3,6]-4:C[6]-3:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(CH3)2(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[3,6,6]O)(O[3]C[3,6])(CCCH)	H(CC[3,6]CC)	C(C[3,6]C[3,6]C[6]O[3])(CH3)2(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[3,6,6]O)(O[3]C[3,6])(CCCH){1|H<1>,2|C<4>,2|O<2>}	H(CC[3,6]CC)	106.4810	0.000	1	106.4810	0.000	1	106.4810	0.000	1	106.4810	0.000	1	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:4:1:	4:4:2:4:	4:	C[3,6]-4:C-4:C-4:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]2O[3])(CH3)2(H)	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH)	H(CC[3,6]CC)	C(C[3,6]C[3,6]2O[3])(CH3)2(H)	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH){2|C<4>,2|O<2>,3|H<1>}	H(CC[3,6]CC)	106.3440	0.000	1	106.3440	0.000	1	106.3440	0.000	1	106.3120	0.749	3	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:4:1:	4:4:2:4:	4:	C[3,6]-4:C-4:C-4:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(CH3)2(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CCCH)	H(CC[3,6]CC)	C(C[3,6]C[3,6]C[6]O[3])(CH3)2(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CCCH){1|C<4>,1|N<3>,3|H<1>}	H(CC[3,6]CC)	107.1610	0.000	1	107.1610	0.000	1	107.1610	0.000	1	106.3120	0.749	3	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:4:1:	4:4:2:4:	4:	C[3,6]-4:C-4:C-4:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C-4:	C(C[3,6]C[3,6]C[5,6]O[3])(CH3)2(H)	C[3,6](C[5,6]C[3,6,6]C[5]O[5])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH)	H(CC[3,6]CC)	C(C[3,6]C[3,6]C[5,6]O[3])(CH3)2(H)	C[3,6](C[5,6]C[3,6,6]C[5]O[5])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH){1|S<3>,2|C<4>,3|H<1>,3|O<2>}	H(CC[3,6]CC)	105.4310	0.000	1	105.4310	0.000	1	105.4310	0.000	1	106.3120	0.749	3	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C-4:C-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3,6]C[3,6]C[3]C[6])(CH3)2(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CCCH)	H(CC[3,6]CC)	C(C[3,6]C[3,6]C[3]C[6])(CH3)2(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CCCH){2|C<4>,3|H<1>}	H(CC[3,6]CC)	107.2830	0.000	1	107.2830	0.000	1	107.2830	0.000	1	107.2830	0.000	1	109.5597	1.869	394	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:1:1:	4:4:2:1:	4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C-4:	C(C[6a]C[6a]O[6a])(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(H)	H(CC[6a]C[3]H)	C(C[6a]C[6a]O[6a])(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(H)	H(CC[6a]C[3]H)	109.3845	0.071	2	109.3845	0.005	2	109.3845	0.005	2	109.1504	0.049	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:1:1:	4:4:2:1:	4:	N[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C-4:	C(N[6a]C[6a,6a]C[6a])(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]HH)(CN[6a]HH)(O[3]C[3])(H)	H(CN[6a]C[3]H)	C(N[6a]C[6a,6a]C[6a])(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]HH)(CN[6a]HH)(O[3]C[3])(H)	H(CN[6a]C[3]H)	108.9943	0.070	3	108.9943	0.005	3	108.9943	0.005	3	109.1504	0.049	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:1:1:	4:4:4:1:	4:	N[6]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6])(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	H(CC[3]N[6]H)	C(N[6]C[6,6]C[6])(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	H(CC[3]N[6]H)	108.8462	0.210	8	108.8462	0.044	8	108.8462	0.044	8	108.8462	0.044	8	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:1:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH)	H(CC[6a]C[3]H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH){4|C<3>}	H(CC[6a]C[3]H)	109.0725	0.016	2	109.0725	0.000	2	108.8602	0.087	21	108.9304	0.133	23	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:1:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO)	H(CC[6a]C[3]H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO){2|C<3>}	H(CC[6a]C[3]H)	108.4805	0.009	2	108.4805	0.000	2	108.8602	0.087	21	108.9304	0.133	23	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:1:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO)	H(CC[6a]C[3]H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	H(CC[6a]C[3]H)	109.0978	0.146	10	109.0978	0.021	10	108.8602	0.087	21	108.9304	0.133	23	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:1:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO)	H(CC[6a]C[3]H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO){2|C<3>}	H(CC[6a]C[3]H)	108.5655	0.008	2	108.5655	0.000	2	108.8602	0.087	21	108.9304	0.133	23	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:1:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO)	H(CC[6a]C[3]H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO){2|C<3>}	H(CC[6a]C[3]H)	108.5707	0.045	3	108.5707	0.002	3	108.8602	0.087	21	108.9304	0.133	23	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:1:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO)	H(CC[6a]C[3]H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	H(CC[6a]C[3]H)	108.5690	0.025	2	108.5690	0.001	2	108.8602	0.087	21	108.9304	0.133	23	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:1:1:	4:4:4:3:	4:	N[5a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(N[5a]C[5a,6a]C[5a])(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O)	H(CN[5a]C[3]H)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3]2C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O){2|C<3>}	H(CN[5a]C[3]H)	109.6675	0.043	2	109.6675	0.002	2	109.6675	0.002	2	108.9304	0.133	23	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	H(CC[6a]C[3]H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	H(CC[6a]C[3]H)	108.4030	0.041	2	108.4030	0.002	2	108.4975	0.275	6	108.4975	0.275	6	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[3]CP)(C[3]C[3]HH)(CC[6a]HH)2	H(CC[6a]C[3]H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(H)2	C[3](C[3]C[3]CP)(C[3]C[3]HH)(CC[6a]HH)2	H(CC[6a]C[3]H)	108.5447	0.670	4	108.5447	0.448	4	108.4975	0.275	6	108.4975	0.275	6	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:2:1:	4:3:4:4:	4:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-3:C-4:C-4:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	H(CC[6a]C[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	H(CC[6a]C[3]O)	107.0740	0.000	1	107.0740	0.000	1	107.0740	0.000	1	107.0740	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:2:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(OC)(H)	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	H(CC[6a]C[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(OC)(H)	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	H(CC[6a]C[3]O)	107.3470	0.000	1	107.3470	0.000	1	108.4293	0.906	3	108.4293	0.906	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:2:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	H(CC[6a]C[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	H(CC[6a]C[3]O)	109.1360	0.000	1	109.1360	0.000	1	108.4293	0.906	3	108.4293	0.906	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:2:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H)	H(CC[6a]C[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(OH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H){1|C<4>,2|C<3>,2|S<2>}	H(CC[6a]C[3]O)	108.8050	0.000	1	108.8050	0.000	1	108.4293	0.906	3	108.4293	0.906	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:2:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(OC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH)	H(CC[6a]C[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(OC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH){2|C<3>}	H(CC[6a]C[3]O)	108.9150	0.000	1	108.9150	0.000	1	108.9150	0.000	1	108.9150	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:3:1:	4:4:2:3:	4:	C[5a]-3:C[3]-4:C[6a]-3:H-1:	C-4:C[3]-4:O[3]-2:C-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[3]C[3]O[3]C)(C[6a]C[6a]2)(H)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	H(CC[5a]C[6a]C[3])	C(C[5a]C[5a,6a]C[5a])(C[3]C[3]O[3]C)(C[6a]C[6a]2)(H)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	H(CC[5a]C[6a]C[3])	105.5060	0.000	1	105.5060	0.000	1	105.5060	0.000	1	105.5060	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:3:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	H(CC[6a]C[3]N)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	H(CC[6a]C[3]N)	107.9525	0.122	2	107.9525	0.015	2	108.0793	0.056	3	108.0793	0.056	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:3:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	H(CC[6a]C[3]N)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	H(CC[6a]C[3]N)	108.3330	0.000	1	108.3330	0.000	1	108.0793	0.056	3	108.0793	0.056	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	H(CC[6a]C[3]C)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	H(CC[6a]C[3]C)	106.7160	1.672	2	106.7160	2.794	2	107.4414	0.737	7	107.4414	0.737	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHO)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	H(CC[6a]C[3]C)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHO)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	H(CC[6a]C[3]C)	107.6792	0.183	4	107.6792	0.033	4	107.4414	0.737	7	107.4414	0.737	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHS)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	H(CC[6a]C[3]C)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHS)(H)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	H(CC[6a]C[3]C)	107.9410	0.000	1	107.9410	0.000	1	107.4414	0.737	7	107.4414	0.737	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:4:1:	4:4:4:2:	4:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	H(CC[6a]C[3]C)	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	H(CC[6a]C[3]C)	107.1720	0.000	1	107.1720	0.000	1	107.2620	0.016	2	107.2620	0.016	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	3:4:4:1:	4:4:4:2:	4:	C[6a]-3:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	H(CC[6a]C[3]C)	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	H(CC[6a]C[3]C)	107.3520	0.000	1	107.3520	0.000	1	107.2620	0.016	2	107.2620	0.016	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	N[3]-3:O[3]-2:C-4:C-4:	C-4:	C(C[3]N[3]O[3]C)(H)3	C[3](N[3]O[3]P)(O[3]N[3])(CC3)(CH3)	H(CC[3]HH)	C(C[3]N[3]O[3]C)(H)3	C[3](N[3]O[3]P)(O[3]N[3])(CC3)(CH3)	H(CC[3]HH)	109.4540	0.006	2	109.4540	0.000	2	109.4540	0.000	2	109.4540	0.000	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:3:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-3:C[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[6a]C[3])(C[3]C[3]C)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[6a]C[3])(C[3]C[3]C)(CH3)2{2|C<3>}	H(CC[3]HH)	109.4565	0.017	4	109.4565	0.000	4	109.4565	0.000	4	109.4565	0.000	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:2:4:	4:	C[3]-4:H-1:H-1:I-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C-4:	C(C[3]C[6a]C[3]O[3])(H)2(I)	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(CHHI)	H(CC[3]HI)	C(C[3]C[6a]C[3]O[3])(H)2(I)	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(CHHI){2|C<3>,2|H<1>}	H(CC[3]HI)	109.6130	0.023	2	109.6130	0.001	2	109.6130	0.001	2	109.6130	0.001	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:3:4:	4:	C[3]-4:H-1:H-1:H-1:	C[6a]-3:C[3]-4:N[3]-3:C-4:	C-4:	C(C[3]C[6a]C[3]N[3])(H)3	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(CH3)	H(CC[3]HH)	C(C[3]C[6a]C[3]N[3])(H)3	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(CH3){2|C<3>,2|H<1>}	H(CC[3]HH)	109.4717	0.022	3	109.4717	0.000	3	109.4717	0.000	3	109.4717	0.000	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(H)3	C[3](N[3]N[6a]C[3])(C[3]N[3]CC)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]N[3]H)(H)3	C[3](N[3]N[6a]C[3])(C[3]N[3]CC)(CH3)(H){2|C<3>}	H(CC[3]HH)	109.4807	0.041	3	109.4807	0.002	3	109.4846	0.001	5	109.4846	0.001	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(H)3	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]N[3]H)(H)3	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CH3)(H){2|C<3>}	H(CC[3]HH)	109.4905	0.029	2	109.4905	0.001	2	109.4846	0.001	5	109.4846	0.001	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-3:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[6])(C[3]C[3]CC)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[6])(C[3]C[3]CC)(CH3)2{2|C<4>}	H(CC[3]HH)	109.4857	0.039	8	109.4857	0.002	8	109.4857	0.002	8	109.4221	0.171	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:C-4:	C-4:	C(C[3]C[3]2C[5])(H)3	C[3](C[5]N[5]O[5])(C[3]C[3]HH)(C[3]C[3]HP)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C[5])(H)3	C[3](C[5]N[5]O[5])(C[3]C[3]HH)(C[3]C[3]HP)(CH3){1|Pd<4>,2|C<4>}	H(CC[3]HH)	109.4780	0.014	2	109.4780	0.000	2	109.4780	0.000	2	109.4221	0.171	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[6,6]-3:C[3]-4:C[3]-4:C-4:	C-4:	C(C[3]C[6,6]C[3]2)(H)3	C[3](C[6,6]Ge[3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3)	H(CC[3]HH)	C(C[3]C[6,6]C[3]2)(H)3	C[3](C[6,6]Ge[3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3){1|Ge<4>,1|C<4>,1|H<1>,4|C<3>}	H(CC[3]HH)	109.4703	0.036	3	109.4703	0.001	3	109.4553	0.001	6	109.4221	0.171	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[6,6]-3:C[3]-4:C[3]-4:C-4:	C-4:	C(C[3]C[6,6]C[3]2)(H)3	C[3](C[6,6]Ge[5,3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3)	H(CC[3]HH)	C(C[3]C[6,6]C[3]2)(H)3	C[3](C[6,6]Ge[5,3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3){1|Ge<4>,1|C<4>,1|H<1>,4|C<3>}	H(CC[3]HH)	109.4403	0.022	3	109.4403	0.000	3	109.4553	0.001	6	109.4221	0.171	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[5a,6a]C[6a])(C[3]C[3]CC)2(CH3)	H(CC[3]HH)	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[5a,6a]C[6a])(C[3]C[3]CC)2(CH3){1|C<3>,1|N<3>,1|O<1>,1|S<2>}	H(CC[3]HH)	107.7210	1.589	3	107.7210	2.524	3	109.4085	0.217	66	109.4221	0.171	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	H(CC[3]HH)	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	H(CC[3]HH)	109.4952	0.060	33	109.4952	0.004	33	109.4085	0.217	66	109.4221	0.171	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3)	H(CC[3]HH)	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3){2|C<3>,2|H<1>}	H(CC[3]HH)	109.4660	0.037	5	109.4660	0.001	5	109.4085	0.217	66	109.4221	0.171	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(CH3)	H(CC[3]HH)	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	H(CC[3]HH)	109.4767	0.016	6	109.4767	0.000	6	109.4085	0.217	66	109.4221	0.171	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(CH3)	H(CC[3]HH)	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	H(CC[3]HH)	109.4855	0.015	6	109.4855	0.000	6	109.4085	0.217	66	109.4221	0.171	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CH3)	H(CC[3]HH)	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CH3){2|C<3>,2|H<1>}	H(CC[3]HH)	109.4667	0.030	3	109.4667	0.001	3	109.4085	0.217	66	109.4221	0.171	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CH3)	H(CC[3]HH)	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CH3){2|C<3>,2|H<1>}	H(CC[3]HH)	109.5197	0.047	3	109.5197	0.002	3	109.4085	0.217	66	109.4221	0.171	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]NP)(CH3)	H(CC[3]HH)	C(C[3]C[6a]C[3]2)(H)3	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]NP)(CH3){2|C<3>,2|H<1>}	H(CC[3]HH)	109.4847	0.016	7	109.4847	0.000	7	109.4085	0.217	66	109.4221	0.171	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	3:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	N[3]-3:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(H)3	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3)	H(CC[3]HH)	C(C[3]C[3]N[3]C)(H)3	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3){2|C<3>}	H(CC[3]HH)	109.4640	0.042	2	109.4640	0.002	2	109.4640	0.002	2	109.4221	0.171	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:3:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-3:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CN[6]O)(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CN[6]O)(CH3){2|C<3>}	H(CC[3]HH)	109.4617	0.010	3	109.4617	0.000	3	109.1418	17.009	6	109.1418	17.009	6	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:3:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-3:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]O)(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]O)(CH3)	H(CC[3]HH)	108.8220	6.497	3	108.8220	42.216	3	109.1418	17.009	6	109.1418	17.009	6	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6,6]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3,6,6]O[3]H)(H)3	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,6,6]O[3]H)(H)3	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(CH3)(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	H(CC[3]HH)	109.4650	0.046	6	109.4650	0.002	6	109.4744	0.002	9	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6,6]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3,6,6]O[3]H)(H)3	C[3](C[3,6,6]C[5,6,6]C[6,6]O[3])(O[3]C[3,6,6])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,6,6]O[3]H)(H)3	C[3](C[3,6,6]C[5,6,6]C[6,6]O[3])(O[3]C[3,6,6])(CH3)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	H(CC[3]HH)	109.4933	0.015	3	109.4933	0.000	3	109.4744	0.002	9	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3,6]O[3]H)(H)3	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,6]O[3]H)(H)3	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)(H){1|O<2>,2|C<4>,3|H<1>}	H(CC[3]HH)	109.4660	0.019	4	109.4671	0.000	9	109.4636	0.001	12	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3,6]O[3]H)(H)3	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,6]O[3]H)(H)3	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)(H){2|C<4>,4|H<1>}	H(CC[3]HH)	109.4680	0.025	5	109.4671	0.000	9	109.4636	0.001	12	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3,6]O[3]H)(H)3	C[3](C[3,6]C[6]O[3]O[6])(O[3]C[3,6])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,6]O[3]H)(H)3	C[3](C[3,6]C[6]O[3]O[6])(O[3]C[3,6])(CH3)(H){1|C<4>,1|N<3>,1|O<1>}	H(CC[3]HH)	109.4530	0.034	3	109.4530	0.001	3	109.4636	0.001	12	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(H)3	C[3](C[3]B[5,5]O[3]H)(O[3]C[3])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]O[3]H)(H)3	C[3](C[3]B[5,5]O[3]H)(O[3]C[3])(CH3)(H){1|N<4>,2|O<2>}	H(CC[3]HH)	109.4660	0.031	3	109.4660	0.001	3	109.5809	0.272	47	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(H)3	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]O[3]H)(H)3	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CH3)(H){1|H<1>,2|C<4>}	H(CC[3]HH)	109.3507	0.085	3	109.3507	0.007	3	109.5809	0.272	47	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(H)3	C[3](C[3]C[6a]N[6a]O[3])(O[3]C[3])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]O[3]H)(H)3	C[3](C[3]C[6a]N[6a]O[3])(O[3]C[3])(CH3)(H){4|C<3>}	H(CC[3]HH)	109.4670	0.013	2	109.4670	0.000	2	109.5809	0.272	47	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(H)3	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]O[3]H)(H)3	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	H(CC[3]HH)	109.8463	0.666	19	109.8463	0.444	19	109.5809	0.272	47	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]O[3]H)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	H(CC[3]HH)	109.4731	0.026	8	109.4731	0.001	8	109.5809	0.272	47	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(H)3	C[3](C[3]O[3]HH)(O[3]C[3])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]O[3]H)(H)3	C[3](C[3]O[3]HH)(O[3]C[3])(CH3)(H)	H(CC[3]HH)	109.3378	0.442	12	109.3378	0.195	12	109.5809	0.272	47	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:S[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]S[3]H)(H)3	C[3](C[3]S[3]CH)(S[3]C[3])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]S[3]H)(H)3	C[3](C[3]S[3]CH)(S[3]C[3])(CH3)(H)	H(CC[3]HH)	109.4747	0.045	6	109.4747	0.002	6	109.4747	0.002	6	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	P[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]O[3]P[3]H)(H)3	C[3](P[3]C[5]O[3]Cr)(O[3]P[3])(CH3)(H)	H(CC[3]HH)	C(C[3]O[3]P[3]H)(H)3	C[3](P[3]C[5]O[3]Cr)(O[3]P[3])(CH3)(H){1|C<4>,2|C<3>}	H(CC[3]HH)	109.4942	0.042	5	109.4942	0.002	5	109.4813	0.001	10	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:1:	4:	C[3]-4:H-1:H-1:H-1:	P[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]O[3]P[3]H)(H)3	C[3](P[3]C[5]O[3]Mo)(O[3]P[3])(CH3)(H)	H(CC[3]HH)	C(C[3]O[3]P[3]H)(H)3	C[3](P[3]C[5]O[3]Mo)(O[3]P[3])(CH3)(H){1|C<4>,2|C<3>}	H(CC[3]HH)	109.4684	0.029	5	109.4684	0.001	5	109.4813	0.001	10	109.5333	0.154	84	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:3:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-3:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(CCO)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(CCO)	H(CC[3]HH)	109.4520	0.013	3	109.4520	0.000	3	109.3596	0.635	28	109.3651	0.571	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:3:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-3:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	H(CC[3]HH)	109.3485	0.844	25	109.3485	0.713	25	109.3596	0.635	28	109.3651	0.571	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:3:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:N-3:	C-4:	C(C[3]C[3]O[3]N)(H)3	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CH3)(NOO)	H(CC[3]HH)	C(C[3]C[3]O[3]N)(H)3	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CH3)(NOO){2|C<3>}	H(CC[3]HH)	109.4167	0.032	3	109.4167	0.001	3	109.4167	0.001	3	109.3651	0.571	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3,5]O[3]C)(H)3	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,5]O[3]C)(H)3	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3){1|C<4>,2|C<3>,2|H<1>}	H(CC[3]HH)	109.4741	0.040	10	109.4594	0.002	20	109.4594	0.002	20	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3,5]O[3]C)(H)3	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,5]O[3]C)(H)3	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	H(CC[3]HH)	109.4379	0.038	7	109.4594	0.002	20	109.4594	0.002	20	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3,5]O[3]C)(H)3	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,5]O[3]C)(H)3	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3){3|C<4>,3|H<1>}	H(CC[3]HH)	109.4610	0.026	3	109.4594	0.002	20	109.4594	0.002	20	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3,6]O[3]C)(H)3	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]O[3]C)(H)3	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(CH3)2{1|H<1>,2|C<3>,2|C<4>}	H(CC[3]HH)	109.4420	0.026	5	109.4420	0.001	5	109.6111	0.313	29	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3,6]O[3]C)(H)3	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]O[3]C)(H)3	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CCHH)(CH3){3|C<4>,3|H<1>}	H(CC[3]HH)	109.8339	0.886	11	109.8339	0.785	11	109.6111	0.313	29	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3,6]O[3]C)(H)3	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[3]HH)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]O[3]C)(H)3	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[3]HH)(CH3){1|C<7>,2|C<4>,3|H<1>}	H(CC[3]HH)	109.5140	0.043	3	109.5140	0.002	3	109.6111	0.313	29	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3,6]O[3]C)(H)3	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]O[3]C)(H)3	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(CC[3]HH)	109.4820	0.040	6	109.4797	0.001	10	109.6111	0.313	29	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3,6]O[3]C)(H)3	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]O[3]C)(H)3	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)2{2|C<4>,4|H<1>}	H(CC[3]HH)	109.4762	0.029	4	109.4797	0.001	10	109.6111	0.313	29	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]HH)	109.4717	0.026	3	109.4717	0.001	3	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]HH)	109.4716	0.031	98	109.4716	0.001	98	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]HH)	109.4590	0.007	2	109.4590	0.000	2	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CH3)2	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CH3)2{1|C<4>,2|O<2>}	H(CC[3]HH)	109.4732	0.075	5	109.4732	0.006	5	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CHHO)(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CHHO)(CH3){1|C<4>,1|H<1>,1|N<3>}	H(CC[3]HH)	109.5167	0.026	3	109.5167	0.001	3	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<3>,1|O<2>}	H(CC[3]HH)	109.4656	0.039	8	109.4656	0.002	8	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[6,6]O[3]H)(O[3]C[3])(CH3)2	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[6,6]O[3]H)(O[3]C[3])(CH3)2{1|H<1>,2|C<4>}	H(CC[3]HH)	109.4650	0.023	4	109.4650	0.001	4	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CH3)2	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CH3)2{2|C<3>}	H(CC[3]HH)	109.4862	0.050	6	109.4862	0.003	6	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)2	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)2	H(CC[3]HH)	109.4815	0.021	4	109.4815	0.000	4	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]HH)	109.4425	0.162	107	109.4425	0.026	107	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	H(CC[3]HH)	109.4747	0.045	28	109.4747	0.002	28	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(CH3)	H(CC[3]HH)	109.4579	0.031	11	109.4579	0.001	11	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	H(CC[3]HH)	109.7024	1.496	8	109.7024	2.237	8	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HO)(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HO)(CH3)	H(CC[3]HH)	109.4627	0.045	3	109.4627	0.002	3	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)2	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)2	H(CC[3]HH)	109.2498	0.755	25	109.2498	0.570	25	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:2:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	H(CC[3]HH)	109.4679	0.030	14	109.4679	0.001	14	109.4510	0.103	329	109.4637	0.115	378	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[6a]-3:O[3]-2:C-4:	C-4:	C(C[3]C[3,5]C[6a]O[3])(H)3	C[3](C[3,5]C[5]2O[3])(C[6a]C[6a]2)(O[3]C[3,5])(CH3)	H(CC[3]HH)	C(C[3]C[3,5]C[6a]O[3])(H)3	C[3](C[3,5]C[5]2O[3])(C[6a]C[6a]2)(O[3]C[3,5])(CH3){1|C<4>,2|O<2>,3|C<3>,4|H<1>}	H(CC[3]HH)	109.4510	0.022	3	109.4510	0.000	3	109.4510	0.000	3	109.4585	0.000	10	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[6a]-3:O[3]-2:C-4:	C-4:	C(C[3]C[6a]C[3]O[3])(H)3	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[6a]C[3]O[3])(H)3	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CH3){1|H<1>,1|O<2>,4|C<3>}	H(CC[3]HH)	109.4620	0.017	4	109.4617	0.000	7	109.4617	0.000	7	109.4585	0.000	10	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[6a]-3:O[3]-2:C-4:	C-4:	C(C[3]C[6a]C[3]O[3])(H)3	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[6a]C[3]O[3])(H)3	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CH3){2|H<1>,4|C<3>}	H(CC[3]HH)	109.4613	0.011	3	109.4617	0.000	7	109.4617	0.000	7	109.4585	0.000	10	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:3:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:N[3]-3:C-3:C-4:	C-4:	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3)	H(CC[3]HH)	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3){2|C<3>}	H(CC[3]HH)	109.4775	0.015	2	109.4775	0.000	2	109.4775	0.000	2	109.4775	0.000	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:1:	4:	C[3]-4:Cl-1:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(Cl)(H)2	C[3](C[3]C[6a]N[3]H)(N[3]N[6a]C[3])(CClHH)(H)	H(CC[3]ClH)	C(C[3]C[3]N[3]H)(Cl)(H)2	C[3](C[3]C[6a]N[3]H)(N[3]N[6a]C[3])(CClHH)(H){4|C<3>}	H(CC[3]ClH)	108.9015	0.062	2	108.9015	0.004	2	108.9015	0.004	2	109.5021	0.119	25	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:N[3,6]-3:C-4:H-1:	C-4:	C(C[3]C[3,6]N[3,6]H)(H)3	C[3](C[3,6]N[3,6]C[6a]O[6])(N[3,6]C[3,6]C[6])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,6]N[3,6]H)(H)3	C[3](C[3,6]N[3,6]C[6a]O[6])(N[3,6]C[3,6]C[6])(CH3)(H){1|O<1>,4|C<3>}	H(CC[3]HH)	110.1363	0.665	3	110.1363	0.442	3	110.1363	0.442	3	109.5021	0.119	25	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	H(CC[3]HH)	109.4550	0.004	2	109.4550	0.000	2	109.4550	0.000	2	109.5021	0.119	25	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(H)3	C[3](C[3]N[3]CC)(N[3]C[3]S)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]N[3]H)(H)3	C[3](C[3]N[3]CC)(N[3]C[3]S)(CH3)(H)	H(CC[3]HH)	109.4692	0.027	13	109.4692	0.001	13	109.4684	0.001	18	109.5021	0.119	25	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]N[3]H)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	H(CC[3]HH)	109.4664	0.023	5	109.4664	0.001	5	109.4684	0.001	18	109.5021	0.119	25	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:2:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-2:	C-4:	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	H(CC[3]HH)	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	H(CC[3]HH)	109.4777	0.024	12	109.4777	0.001	12	109.4777	0.001	12	109.4777	0.001	12	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:4:	4:	C[3]-4:F-1:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(F)(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(CFHH)	H(CC[3]FH)	C(C[3]C[6a]C[3]2)(F)(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(CFHH){2|H<1>,4|C<3>}	H(CC[3]FH)	109.7385	0.093	4	109.7385	0.009	4	109.7385	0.009	4	109.4874	0.005	91	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)2	H(CC[3]HH)	109.4761	0.037	11	109.4761	0.001	11	109.4755	0.001	14	109.4874	0.005	91	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	H(CC[3]HH)	109.4733	0.024	3	109.4733	0.001	3	109.4755	0.001	14	109.4874	0.005	91	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(H)3	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(CH3)	H(CC[3]HH)	C(C[3]C[6a]C[3]2)(H)3	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	H(CC[3]HH)	109.4717	0.011	3	109.4717	0.000	3	109.4717	0.000	3	109.4874	0.005	91	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CH3)2	H(CC[3]HH)	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CH3)2{2|C<3>}	H(CC[3]HH)	109.4775	0.033	4	109.4775	0.001	4	109.4762	0.002	70	109.4874	0.005	91	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(CH3)	H(CC[3]HH)	109.4818	0.018	5	109.4818	0.000	5	109.4762	0.002	70	109.4874	0.005	91	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	H(CC[3]HH)	109.4718	0.053	15	109.4718	0.003	15	109.4762	0.002	70	109.4874	0.005	91	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	H(CC[3]HH)	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	H(CC[3]HH)	109.4627	0.027	8	109.4627	0.001	8	109.4762	0.002	70	109.4874	0.005	91	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCo2C)(CH3)	H(CC[3]HH)	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCo2C)(CH3)	H(CC[3]HH)	109.4917	0.051	3	109.4917	0.003	3	109.4762	0.002	70	109.4874	0.005	91	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)2	H(CC[3]HH)	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)2	H(CC[3]HH)	109.4784	0.046	31	109.4784	0.002	31	109.4762	0.002	70	109.4874	0.005	91	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:3:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]HH)(N[3]C[3]S)(CH3)2	H(CC[3]HH)	C(C[3]C[3]N[3]C)(H)3	C[3](C[3]N[3]HH)(N[3]C[3]S)(CH3)2	H(CC[3]HH)	109.4818	0.023	4	109.4818	0.001	4	109.4762	0.002	70	109.4874	0.005	91	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3]C)(H)3	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(CH3)	H(CC[3]HH)	109.4810	0.036	4	109.4810	0.001	4	109.4810	0.001	4	109.5951	1.637	43	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]C[6]O[3])(H)3	C[3](C[3]O[3]CH)(C[6]C[6]2H)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]C[6]O[3])(H)3	C[3](C[3]O[3]CH)(C[6]C[6]2H)(O[3]C[3])(CH3){1|C<3>,2|C<4>,3|H<1>}	H(CC[3]HH)	111.2777	5.456	3	109.9802	6.650	11	109.7800	3.979	18	109.5951	1.637	43	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]C[6]O[3])(H)3	C[3](C[3]O[3]CH)(C[6]C[6]2H)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]C[6]O[3])(H)3	C[3](C[3]O[3]CH)(C[6]C[6]2H)(O[3]C[3])(CH3){2|C<4>,2|H<1>,2|O<2>}	H(CC[3]HH)	109.4220	0.000	1	109.9802	6.650	11	109.7800	3.979	18	109.5951	1.637	43	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]C[6]O[3])(H)3	C[3](C[3]O[3]CH)(C[6]C[6]2H)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]C[6]O[3])(H)3	C[3](C[3]O[3]CH)(C[6]C[6]2H)(O[3]C[3])(CH3){3|C<4>,3|H<1>}	H(CC[3]HH)	109.5039	0.041	7	109.9802	6.650	11	109.7800	3.979	18	109.5951	1.637	43	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]C[6]O[3])(H)3	C[3](C[3]O[3]CH)(C[6]C[6]2O)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]C[6]O[3])(H)3	C[3](C[3]O[3]CH)(C[6]C[6]2O)(O[3]C[3])(CH3){1|H<1>,2|C<3>,2|C<4>}	H(CC[3]HH)	109.4654	0.038	7	109.4654	0.001	7	109.7800	3.979	18	109.5951	1.637	43	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[5]-4:C[3]-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]C[5]O[3])(H)3	C[3](C[5]C[5,6]C[5]H)(C[3]O[3]HH)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]C[5]O[3])(H)3	C[3](C[5]C[5,6]C[5]H)(C[3]O[3]HH)(O[3]C[3])(CH3){3|C<4>,3|H<1>}	H(CC[3]HH)	109.4387	0.065	3	109.4387	0.004	3	109.4577	0.002	16	109.5951	1.637	43	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[5]-4:C[3]-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]C[5]O[3])(H)3	C[3](C[5]C[5]N[5]C)(C[3]O[3]HH)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]C[5]O[3])(H)3	C[3](C[5]C[5]N[5]C)(C[3]O[3]HH)(O[3]C[3])(CH3){1|C<3>,1|N<2>,1|S<4>,2|H<1>}	H(CC[3]HH)	109.4800	0.031	4	109.4800	0.001	4	109.4577	0.002	16	109.5951	1.637	43	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[5]-4:C[3]-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]C[5]O[3])(H)3	C[3](C[5]C[5]O[5]C)(C[3]O[3]HH)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]C[5]O[3])(H)3	C[3](C[5]C[5]O[5]C)(C[3]O[3]HH)(O[3]C[3])(CH3){1|C<3>,1|H<1>,2|C<4>}	H(CC[3]HH)	109.4613	0.048	6	109.4613	0.002	6	109.4577	0.002	16	109.5951	1.637	43	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[5]-4:C[3]-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]C[5]O[3])(H)3	C[3](C[5]C[5]O[5]H)(C[3]O[3]HH)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]C[5]O[3])(H)3	C[3](C[5]C[5]O[5]H)(C[3]O[3]HH)(O[3]C[3])(CH3){1|C<3>,1|N<3>,2|C<4>}	H(CC[3]HH)	109.4397	0.030	3	109.4397	0.001	3	109.4577	0.002	16	109.5951	1.637	43	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[6]-4:C[3]-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]C[6]O[3])(H)3	C[3](C[6]C[5,6]C[6]H)(C[3]O[3]HH)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]C[6]O[3])(H)3	C[3](C[6]C[5,6]C[6]H)(C[3]O[3]HH)(O[3]C[3])(CH3){1|O<2>,2|H<1>,3|C<4>}	H(CC[3]HH)	109.4705	0.042	2	109.4705	0.002	2	109.4608	0.002	5	109.5951	1.637	43	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:2:4:	4:	C[3]-4:H-1:H-1:H-1:	C[6]-4:C[3]-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]C[6]O[3])(H)3	C[3](C[6]C[6]O[6]H)(C[3]O[3]CH)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]C[6]O[3])(H)3	C[3](C[6]C[6]O[6]H)(C[3]O[3]CH)(O[3]C[3])(CH3){2|C<4>,2|H<1>}	H(CC[3]HH)	109.4543	0.049	3	109.4543	0.002	3	109.4608	0.002	5	109.5951	1.637	43	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:3:4:	4:	C[3]-4:F-1:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C-4:	C-4:	C(C[3]C[3,5]C[6a]C[3])(F)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CFHH)	H(CC[3]FH)	C(C[3]C[3,5]C[6a]C[3])(F)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CFHH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(CC[3]FH)	109.5945	0.032	2	109.5945	0.001	2	109.5945	0.001	2	109.4729	0.004	16	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:3:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-4:	C-4:	C(C[3]C[3,5]2C[6a])(H)3	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CH3)	H(CC[3]HH)	C(C[3]C[3,5]2C[6a])(H)3	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CH3){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	H(CC[3]HH)	109.4277	0.038	6	109.4277	0.001	6	109.4277	0.001	6	109.4729	0.004	16	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:3:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-4:	C-4:	C(C[3]C[3,6]2C[6a])(H)3	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]N[6]H)(C[6a]C[6a]2)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]2C[6a])(H)3	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]N[6]H)(C[6a]C[6a]2)(CH3){3|H<1>,5|C<3>}	H(CC[3]HH)	109.4813	0.026	3	109.4813	0.001	3	109.4813	0.001	3	109.4729	0.004	16	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:3:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[6]-4:N[3]-3:C-4:	C-4:	C(C[3]C[3]C[6]N[3])(H)3	C[3](C[3]N[3]HH)(C[6]C[6]2H)(N[3]C[3]S)(CH3)	H(CC[3]HH)	C(C[3]C[3]C[6]N[3])(H)3	C[3](C[3]N[3]HH)(C[6]C[6]2H)(N[3]C[3]S)(CH3){1|C<3>,1|C<4>,4|H<1>}	H(CC[3]HH)	109.4734	0.025	5	109.4734	0.001	5	109.4734	0.001	5	109.4729	0.004	16	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:Cl-1:H-1:H-1:	C[3,6,6]-4:C[3,6,6]-4:C-4:H-1:	C-4:	C(C[3]C[3,6,6]2H)(Cl)(H)2	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CClHH)(H)	H(CC[3]ClH)	C(C[3]C[3,6,6]2H)(Cl)(H)2	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CClHH)(H){2|H<1>,4|C<3>}	H(CC[3]ClH)	109.2110	0.016	2	109.2110	0.000	2	109.2110	0.000	2	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:Cl-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:	C(C[3]C[3,6]2H)(Cl)(H)2	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CClHH)(H)	H(CC[3]ClH)	C(C[3]C[3,6]2H)(Cl)(H)2	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CClHH)(H){1|C<4>,2|H<1>,3|C<3>}	H(CC[3]ClH)	109.5485	0.064	2	109.5485	0.004	2	109.5485	0.004	2	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:F-1:F-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(F)2(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	H(CC[3]FF)	C(C[3]C[3]2H)(F)2(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	H(CC[3]FF)	110.8920	0.000	1	110.8920	0.000	1	110.7900	0.021	2	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:F-1:F-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(F)2(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	H(CC[3]FF)	C(C[3]C[3]2H)(F)2(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	H(CC[3]FF)	110.6880	0.000	1	110.6880	0.000	1	110.7900	0.021	2	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]2H)(H)3	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,5]2H)(H)3	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H){1|N<3>,4|H<1>}	H(CC[3]HH)	109.4520	0.044	3	109.4602	0.001	6	109.4771	0.001	24	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]2H)(H)3	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,5]2H)(H)3	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H){1|O<1>,1|O<2>,2|H<1>}	H(CC[3]HH)	109.4683	0.017	3	109.4602	0.001	6	109.4771	0.001	24	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]2H)(H)3	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]N[5]C)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,5]2H)(H)3	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]N[5]C)(CH3)(H){1|C<3>,2|C<4>,2|H<1>}	H(CC[3]HH)	109.4765	0.030	2	109.4765	0.001	2	109.4771	0.001	24	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]2H)(H)3	C[3](C[3,5]C[3,5]C[5]H)2(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,5]2H)(H)3	C[3](C[3,5]C[3,5]C[5]H)2(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	H(CC[3]HH)	109.4842	0.035	10	109.4842	0.001	10	109.4771	0.001	24	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]2H)(H)3	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,5]2H)(H)3	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(H){2|C<3>,2|O<2>,3|H<1>}	H(CC[3]HH)	109.4910	0.049	3	109.4910	0.002	3	109.4771	0.001	24	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]2H)(H)3	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[6a]O[5])(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,5]2H)(H)3	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[6a]O[5])(CH3)(H){1|H<1>,1|N<3>,5|C<3>}	H(CC[3]HH)	109.4740	0.033	3	109.4740	0.001	3	109.4771	0.001	24	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]C[3]H)(H)3	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,5]C[3]H)(H)3	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CH3)(H){1|N<3>,1|O<1>,2|C<3>}	H(CC[3]HH)	109.5535	0.141	6	109.5535	0.020	6	109.5185	0.014	10	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]C[3]H)(H)3	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,5]C[3]H)(H)3	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H){1|N<3>,1|O<1>,4|C<3>}	H(CC[3]HH)	109.4660	0.056	4	109.4660	0.003	4	109.5185	0.014	10	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:	C(C[3]C[3,6]2H)(H)3	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,6]2H)(H)3	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	H(CC[3]HH)	109.4640	0.025	2	109.4640	0.001	2	109.4674	0.000	5	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:	C(C[3]C[3,6]2H)(H)3	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3,6]2H)(H)3	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	H(CC[3]HH)	109.4697	0.025	3	109.4697	0.001	3	109.4674	0.000	5	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H){2|C<3>,3|C<4>}	H(CC[3]HH)	109.4548	0.032	6	109.4548	0.001	6	109.5832	0.382	71	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	H(CC[3]HH)	109.4786	0.037	5	109.4786	0.001	5	109.5832	0.382	71	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	H(CC[3]HH)	109.4520	0.007	3	109.4520	0.000	3	109.5832	0.382	71	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	H(CC[3]HH)	109.4497	0.025	11	109.4497	0.001	11	109.5832	0.382	71	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	H(CC[3]HH)	109.4693	0.023	3	109.4693	0.001	3	109.5832	0.382	71	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]CH)2(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]CH)2(CH3)(H)	H(CC[3]HH)	109.4831	0.022	8	109.4831	0.001	8	109.5832	0.382	71	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CH3)(H){1|C<3>,1|H<1>,1|O<2>}	H(CC[3]HH)	109.4514	0.040	9	109.4514	0.002	9	109.5832	0.382	71	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	H(CC[3]HH)	110.0584	1.322	11	110.0584	1.748	11	109.5832	0.382	71	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]HH)2(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[3]HH)2(CH3)(H)	H(CC[3]HH)	109.4667	0.021	3	109.4667	0.000	3	109.5832	0.382	71	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H){1|S<2>,3|C<3>}	H(CC[3]HH)	109.4627	0.039	3	109.4627	0.001	3	109.5832	0.382	71	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(H){4|C<3>}	H(CC[3]HH)	110.0913	1.604	3	110.0913	2.571	3	109.5832	0.382	71	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H){2|C<3>}	H(CC[3]HH)	109.4857	0.038	3	109.4857	0.001	3	109.5832	0.382	71	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:1:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(H)3	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H)	H(CC[3]HH)	C(C[3]C[3]2H)(H)3	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H){2|C<3>}	H(CC[3]HH)	109.4940	0.020	3	109.4940	0.000	3	109.5832	0.382	71	109.5644	0.265	116	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:2:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]BrS)(C[3]C[3]HH)(CH3)(CN)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]BrS)(C[3]C[3]HH)(CH3)(CN)	H(CC[3]HH)	109.4435	0.033	2	109.4435	0.001	2	109.4435	0.001	2	109.4736	0.002	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:2:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C-4:	C(C[3]C[3]2O)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(OH)	H(CC[3]HH)	C(C[3]C[3]2O)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(OH)	H(CC[3]HH)	109.4856	0.042	5	109.4856	0.002	5	109.4856	0.002	5	109.4736	0.002	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:3:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5,6]-4:C[3,5]-4:C-4:C-3:	C-4:	C(C[3]C[3,5,6]C[3,5]C)(H)3	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(CH3)(CCH)	H(CC[3]HH)	C(C[3]C[3,5,6]C[3,5]C)(H)3	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(CH3)(CCH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	H(CC[3]HH)	109.4513	0.041	3	109.4513	0.002	3	109.4513	0.002	3	109.7753	0.751	26	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:3:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3,5]-4:C-4:N-3:	C-4:	C(C[3]C[3,5]C[3]N)(H)3	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CH3)(NOO)	H(CC[3]HH)	C(C[3]C[3,5]C[3]N)(H)3	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CH3)(NOO){2|O<1>,4|C<3>}	H(CC[3]HH)	109.4557	0.019	3	109.4557	0.000	3	109.4557	0.000	3	109.7753	0.751	26	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:3:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	H(CC[3]HH)	109.4774	0.051	5	109.4774	0.003	5	109.8719	0.946	20	109.7753	0.751	26	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:3:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CH3)(CNO)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CH3)(CNO)	H(CC[3]HH)	109.4888	0.041	5	109.4888	0.002	5	109.8719	0.946	20	109.7753	0.751	26	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:3:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CH3)(CNO)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CH3)(CNO)	H(CC[3]HH)	110.3800	1.892	3	110.3800	3.579	3	109.8719	0.946	20	109.7753	0.751	26	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:3:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	H(CC[3]HH)	109.4320	0.018	2	109.4320	0.000	2	109.8719	0.946	20	109.7753	0.751	26	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:3:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	H(CC[3]HH)	111.2400	1.034	3	111.2400	1.069	3	109.8719	0.946	20	109.7753	0.751	26	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:3:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO){2|C<3>}	H(CC[3]HH)	109.4415	0.005	2	109.4415	0.000	2	109.8719	0.946	20	109.7753	0.751	26	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:Cl-1:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(Cl)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3)	H(CC[3]ClH)	C(C[3]C[3,6]C[3]C)(Cl)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3){1|C<4>,1|O<1>,2|C<3>}	H(CC[3]ClH)	109.7120	0.021	2	109.7120	0.000	2	109.7120	0.000	2	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,5,6]C[3,6]C)(H)3	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[5,6]H)(CH3)2	H(CC[3]HH)	C(C[3]C[3,5,6]C[3,6]C)(H)3	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[5,6]H)(CH3)2{1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	H(CC[3]HH)	109.4737	0.060	6	109.4737	0.004	6	109.4523	0.003	12	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,5,6]C[3,6]C)(H)3	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H)(CH3)2	H(CC[3]HH)	C(C[3]C[3,5,6]C[3,6]C)(H)3	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H)(CH3)2{1|C<4>,1|N<3>,2|C<3>,2|O<1>}	H(CC[3]HH)	109.4310	0.042	6	109.4310	0.002	6	109.4523	0.003	12	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C-4:	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2	H(CC[3]HH)	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2{1|C<3>,1|O<1>,2|C<4>}	H(CC[3]HH)	109.4634	0.021	5	109.4618	0.000	9	109.7702	1.510	38	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C-4:	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2	H(CC[3]HH)	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2{1|O<1>,3|C<4>}	H(CC[3]HH)	109.4597	0.025	4	109.4618	0.000	9	109.7702	1.510	38	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C-4:	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2	H(CC[3]HH)	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(CC[3]HH)	109.4706	0.058	5	109.4715	0.002	11	109.7702	1.510	38	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C-4:	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2	H(CC[3]HH)	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2{1|N<3>,4|H<1>}	H(CC[3]HH)	109.4722	0.045	6	109.4715	0.002	11	109.7702	1.510	38	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C-4:	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]P)(CH3)2	H(CC[3]HH)	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]P)(CH3)2{1|C<4>,1|O<1>,2|H<1>}	H(CC[3]HH)	109.4765	0.040	4	109.4765	0.002	4	109.7702	1.510	38	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C-4:	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(CH3)2	H(CC[3]HH)	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(CH3)2{1|C<4>,1|O<1>,2|H<1>}	H(CC[3]HH)	111.3673	2.745	6	111.3673	7.534	6	109.7702	1.510	38	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C-4:	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5]H)2(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5]H)2(CCHH)(CH3){1|C<4>,2|H<1>,2|O<2>}	H(CC[3]HH)	109.4665	0.045	2	109.4665	0.002	2	109.7702	1.510	38	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C-4:	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5]H)2(CH3)2	H(CC[3]HH)	C(C[3]C[3,5]2C)(H)3	C[3](C[3,5]C[3,5]C[5]H)2(CH3)2{1|C<4>,1|N<3>,3|H<1>}	H(CC[3]HH)	109.4803	0.036	6	109.4803	0.001	6	109.7702	1.510	38	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,5]C[3]C)(H)3	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]Cl2)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,5]C[3]C)(H)3	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	H(CC[3]HH)	109.4770	0.010	2	109.4770	0.000	2	109.4770	0.000	2	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{3|C<4>,3|H<1>}	H(CC[3]HH)	109.4860	0.035	5	109.4860	0.001	5	109.5515	0.902	135	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{1|C<3>,2|C<4>,3|H<1>}	H(CC[3]HH)	109.4778	0.030	5	109.9166	2.595	14	109.5515	0.902	135	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{1|S<2>,2|C<4>,3|H<1>}	H(CC[3]HH)	110.7230	2.677	5	109.9166	2.595	14	109.5515	0.902	135	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{3|C<4>,3|H<1>}	H(CC[3]HH)	109.4570	0.047	4	109.9166	2.595	14	109.5515	0.902	135	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(CC[3]HH)	109.4818	0.022	8	109.4703	0.001	17	109.5515	0.902	135	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2{1|C<3>,2|C<4>,3|H<1>}	H(CC[3]HH)	109.4601	0.031	9	109.4703	0.001	17	109.5515	0.902	135	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3){1|O<1>,2|C<4>,2|H<1>}	H(CC[3]HH)	109.4600	0.021	3	109.4600	0.000	3	109.5515	0.902	135	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<3>,1|C<4>,4|H<1>}	H(CC[3]HH)	109.4701	0.038	40	109.5190	0.895	96	109.5515	0.902	135	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<4>,2|C<3>,3|H<1>}	H(CC[3]HH)	109.4798	0.030	6	109.5190	0.895	96	109.5515	0.902	135	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|O<1>,2|C<4>,2|H<1>}	H(CC[3]HH)	110.2063	4.047	6	109.5190	0.895	96	109.5515	0.902	135	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<3>,4|H<1>}	H(CC[3]HH)	109.4710	0.024	10	109.5190	0.895	96	109.5515	0.902	135	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	H(CC[3]HH)	109.4832	0.041	19	109.5190	0.895	96	109.5515	0.902	135	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(CC[3]HH)	C(C[3]C[3,6]2C)(H)3	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	H(CC[3]HH)	109.4672	0.029	15	109.5190	0.895	96	109.5515	0.902	135	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	H(CC[3]HH)	109.4790	0.042	8	109.4729	0.002	17	109.4729	0.016	103	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	H(CC[3]HH)	109.4923	0.031	3	109.4729	0.002	17	109.4729	0.016	103	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){3|C<4>,3|H<1>}	H(CC[3]HH)	109.4552	0.046	6	109.4729	0.002	17	109.4729	0.016	103	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	H(CC[3]HH)	109.4564	0.320	16	109.4699	0.026	64	109.4729	0.016	103	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	H(CC[3]HH)	109.4678	0.031	19	109.4699	0.026	64	109.4729	0.016	103	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	H(CC[3]HH)	109.4788	0.046	29	109.4699	0.026	64	109.4729	0.016	103	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	H(CC[3]HH)	109.4787	0.015	3	109.4820	0.001	21	109.4729	0.016	103	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	H(CC[3]HH)	109.4760	0.011	2	109.4820	0.001	21	109.4729	0.016	103	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){3|C<4>,3|H<1>}	H(CC[3]HH)	109.4834	0.031	16	109.4820	0.001	21	109.4729	0.016	103	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3)	H(CC[3]HH)	C(C[3]C[3,6]C[3]C)(H)3	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3){1|C<4>,1|O<1>,2|C<3>}	H(CC[3]HH)	109.4720	0.000	1	109.4720	0.000	1	109.4729	0.016	103	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Br2)(C[3]C[3]CH)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Br2)(C[3]C[3]CH)(CCHH)(CH3)	H(CC[3]HH)	109.4698	0.033	5	109.4698	0.001	5	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	H(CC[3]HH)	109.4287	0.050	3	109.4287	0.002	3	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCHO)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCHO)(CH3)	H(CC[3]HH)	109.4983	0.049	3	109.4983	0.002	3	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(CH3)2	H(CC[3]HH)	109.4737	0.018	4	109.4737	0.000	4	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)2	H(CC[3]HH)	109.4755	0.047	17	109.4755	0.002	17	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CC)(C[3]C[3]HP)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CC)(C[3]C[3]HP)(CH3)2	H(CC[3]HH)	109.4712	0.026	5	109.4712	0.001	5	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CC)2(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CC)2(CH3)2	H(CC[3]HH)	109.4570	0.010	2	109.4570	0.000	2	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]FF)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]FF)(CCHH)(CH3)	H(CC[3]HH)	109.4633	0.044	6	109.4633	0.002	6	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	H(CC[3]HH)	109.4546	0.032	10	109.4546	0.001	10	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	H(CC[3]HH)	109.8837	0.878	3	109.8837	0.770	3	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	H(CC[3]HH)	109.4676	0.020	5	109.4676	0.000	5	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(CC[3]HH)	109.4774	0.038	12	109.4774	0.001	12	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)2(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]CH)2(CH3)2	H(CC[3]HH)	109.4645	0.117	272	109.4645	0.014	272	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CH3)2{1|C<4>,1|H<1>,1|O<2>}	H(CC[3]HH)	109.4698	0.036	4	109.4698	0.001	4	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3){1|C<3>,2|O<2>}	H(CC[3]HH)	109.4746	0.033	9	109.4746	0.001	9	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	H(CC[3]HH)	109.4814	0.754	32	109.4814	0.569	32	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>}	H(CC[3]HH)	109.4857	0.019	3	109.4857	0.000	3	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]HH)	109.4630	0.018	3	109.4630	0.000	3	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	H(CC[3]HH)	109.4926	0.045	5	109.4726	0.003	47	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|C<4>,1|H<1>,1|O<2>}	H(CC[3]HH)	109.4748	0.029	4	109.4726	0.003	47	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	H(CC[3]HH)	109.4700	0.063	32	109.4726	0.003	47	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|S<2>}	H(CC[3]HH)	109.4682	0.032	6	109.4726	0.003	47	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	H(CC[3]HH)	109.4610	0.031	3	109.4610	0.001	3	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	H(CC[3]HH)	109.4817	0.035	3	109.4817	0.001	3	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(CH3)2	H(CC[3]HH)	109.4780	0.029	6	109.4780	0.001	6	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(CH3)2{1|C<3>,2|C<4>}	H(CC[3]HH)	109.4863	0.038	12	109.4863	0.001	12	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2{2|C<3>}	H(CC[3]HH)	110.2920	1.863	18	110.2920	3.470	18	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(H)3	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2	H(CC[3]HH)	C(C[3]C[3]2C)(H)3	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2{2|C<3>}	H(CC[3]HH)	109.4758	0.053	21	109.4758	0.003	21	109.5003	0.186	508	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C-4:	C-4:	C(C[3]C[3]2C[5])(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(C[5]C[5]2O)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C[5])(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(C[5]C[5]2O)(CH3){3|C<4>,3|H<1>}	H(CC[3]HH)	109.5095	0.038	6	109.5095	0.001	6	109.5095	0.001	6	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3]C[3]2C[6])(H)3	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CH3)	H(CC[3]HH)	C(C[3]C[3]2C[6])(H)3	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CH3){2|C<3>,4|H<1>}	H(CC[3]HH)	109.4920	0.007	2	109.4920	0.000	2	109.4920	0.000	2	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:S-4:C-4:	C-4:	C(C[3]C[3]2S)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	H(CC[3]HH)	C(C[3]C[3]2S)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	H(CC[3]HH)	109.4563	0.037	3	109.4563	0.001	3	109.4563	0.001	3	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	N[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(H)3	C[3](N[3]C[3]CuC)(C[3]N[3]HH)(CH3)2	H(CC[3]HH)	C(C[3]C[3]N[3]C)(H)3	C[3](N[3]C[3]CuC)(C[3]N[3]HH)(CH3)2	H(CC[3]HH)	109.4799	0.060	20	109.4799	0.004	20	109.4762	0.003	35	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	N[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(H)3	C[3](N[3]C[3]CuH)(C[3]N[3]HH)(CH3)2	H(CC[3]HH)	C(C[3]C[3]N[3]C)(H)3	C[3](N[3]C[3]CuH)(C[3]N[3]HH)(CH3)2	H(CC[3]HH)	109.4823	0.040	4	109.4823	0.002	4	109.4762	0.003	35	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	4:4:4:4:	4:	C[3]-4:H-1:H-1:H-1:	N[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(H)3	C[3](N[3]C[3]PdH)(C[3]N[3]HH)(CH3)2	H(CC[3]HH)	C(C[3]C[3]N[3]C)(H)3	C[3](N[3]C[3]PdH)(C[3]N[3]HH)(CH3)2	H(CC[3]HH)	109.4672	0.043	11	109.4672	0.002	11	109.4762	0.003	35	109.5159	0.327	846	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:1:1:1:	5:3:4:4:	4:	C[3]-4:H-1:H-1:H-1:	Nb[3,6]-5:N[3]-3:C-4:C-4:	C-4:	C(C[3]Nb[3,6]N[3]C)(H)3	C[3](Nb[3,6]N[3]N[6]2N)(N[3]Nb[3,6]C[6a])(CH3)2	H(CC[3]HH)	C(C[3]Nb[3,6]N[3]C)(H)3	C[3](Nb[3,6]N[3]N[6]2N)(N[3]Nb[3,6]C[6a])(CH3)2{6|C<3>}	H(CC[3]HH)	109.4620	0.063	5	109.4620	0.004	5	109.4620	0.004	5	109.4620	0.004	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	3:3:4:1:	4:	C[3]-4:N-2:H-1:H-1:	C[3]-3:C[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]2H)(NS)(H)2	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]2H)(NS)(H)2	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H){2|C<4>}	H(CC[3]HN)	109.1740	0.007	2	109.1740	0.000	2	109.1740	0.000	2	109.1740	0.000	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	3:4:2:4:	4:	C[3]-4:O-2:H-1:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C-4:	C(C[3]C[6a]C[3]O[3])(OC)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO)	H(CC[3]HO)	C(C[3]C[6a]C[3]O[3])(OC)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO){2|C<3>,2|H<1>}	H(CC[3]HO)	109.2575	0.218	4	109.2575	0.047	4	108.8028	0.626	8	108.8028	0.626	8	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	3:4:2:4:	4:	C[3]-4:O-2:H-1:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C-4:	C(C[3]C[6a]C[3]O[3])(OC[6])(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO)	H(CC[3]HO)	C(C[3]C[6a]C[3]O[3])(OC[6])(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO){2|C<3>,2|H<1>}	H(CC[3]HO)	108.3480	0.929	4	108.3480	0.863	4	108.8028	0.626	8	108.8028	0.626	8	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	3:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(OC)(H)2	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]N[3]H)(OC)(H)2	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H){2|C<3>}	H(CC[3]HO)	108.6180	0.553	11	108.6180	0.306	11	108.6180	0.306	11	108.6180	0.306	11	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	3:4:4:4:	4:	C[3]-4:O-2:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(OC[3])(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CHHO)	H(CC[3]HO)	C(C[3]C[6a]C[3]2)(OC[3])(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CHHO){2|C<3>,2|H<1>}	H(CC[3]HO)	110.7820	0.276	2	110.7820	0.076	2	110.7820	0.076	2	110.7820	0.076	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CHHO)(H){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]HO)	109.5540	0.040	2	109.5540	0.002	2	109.4750	14.735	34	109.4750	14.735	34	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHO)(H){2|C<3>}	H(CC[3]HO)	110.4485	0.039	2	110.4485	0.002	2	109.4750	14.735	34	109.4750	14.735	34	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHO)(H){2|C<3>}	H(CC[3]HO)	110.4338	0.190	4	110.4338	0.036	4	109.4750	14.735	34	109.4750	14.735	34	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CHHO)(H)	H(CC[3]HO)	109.8450	0.846	9	109.8450	0.715	9	109.4750	14.735	34	109.4750	14.735	34	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	H(CC[3]HO)	110.2351	1.006	8	110.2351	1.011	8	109.4750	14.735	34	109.4750	14.735	34	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]O[3]H)(OC)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	H(CC[3]HO)	110.0385	0.029	2	110.0385	0.001	2	109.4750	14.735	34	109.4750	14.735	34	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(OC[5a])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]O[3]H)(OC[5a])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	H(CC[3]HO)	110.2370	0.020	2	110.2370	0.000	2	109.4750	14.735	34	109.4750	14.735	34	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(OC[6a])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]O[3]H)(OC[6a])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	H(CC[3]HO)	105.8744	9.941	5	105.8744	98.819	5	109.4750	14.735	34	109.4750	14.735	34	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:2:4:3:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-3:	C-4:	C(C[3]C[3]O[3]C)(ON)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	H(CC[3]HO)	C(C[3]C[3]O[3]C)(ON)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	H(CC[3]HO)	110.2350	0.029	4	110.2350	0.001	4	110.2350	0.001	4	110.2350	0.001	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:2:4:4:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(OC)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	H(CC[3]HO)	C(C[3]C[3]O[3]C)(OC)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	H(CC[3]HO)	110.3360	0.014	2	110.3360	0.000	2	109.8864	0.213	5	109.8864	0.213	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:2:4:4:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(OH)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CHHO)(CH3)	H(CC[3]HO)	C(C[3]C[3]O[3]C)(OH)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CHHO)(CH3){1|C<4>,1|H<1>,1|N<3>}	H(CC[3]HO)	109.4150	0.020	2	109.4150	0.000	2	109.8864	0.213	5	109.8864	0.213	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:2:4:4:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(OSi)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	H(CC[3]HO)	C(C[3]C[3]O[3]C)(OSi)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	H(CC[3]HO)	109.9300	0.000	1	109.9300	0.000	1	109.8864	0.213	5	109.8864	0.213	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:3:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(OC)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]N[3]H)(OC)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	H(CC[3]HO)	110.3517	0.272	6	110.3517	0.074	6	109.6599	1.148	19	109.6599	1.148	19	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:3:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(OC)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]N[3]H)(OC)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	H(CC[3]HO)	107.8738	0.886	4	107.8738	0.784	4	109.6599	1.148	19	109.6599	1.148	19	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:3:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(OH)(H)2	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]N[3]H)(OH)(H)2	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CHHO)(H){2|C<3>}	H(CC[3]HO)	109.5305	0.006	2	109.5305	0.000	2	109.6599	1.148	19	109.6599	1.148	19	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:3:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(OSi)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]N[3]H)(OSi)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	H(CC[3]HO)	110.1246	0.355	7	110.1246	0.126	7	109.6599	1.148	19	109.6599	1.148	19	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:3:4:4:	4:	C[3]-4:C-2:H-1:O-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(CC)(H)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	H(CC[3]CO)	C(C[3]C[3]N[3]C)(CC)(H)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	H(CC[3]CO)	110.4080	0.000	1	110.4080	0.000	1	110.4080	0.000	1	110.4080	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3,4]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3,4]C[3]H)(OC[6a])(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3,4]C[3]H)(OC[6a])(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	H(CC[3]HO)	108.9480	0.000	1	108.9480	0.000	1	108.9480	0.000	1	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3,6]C[3]H)(OH)(H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3,6]C[3]H)(OH)(H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|O<1>,1|O<2>}	H(CC[3]HO)	110.3215	0.021	2	110.3215	0.000	2	110.6127	3.490	6	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3,6]C[3]H)(OH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3,6]C[3]H)(OH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	H(CC[3]HO)	109.6850	2.980	2	110.7583	5.731	4	110.6127	3.490	6	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3,6]C[3]H)(OH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3,6]C[3]H)(OH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	H(CC[3]HO)	111.8315	1.925	2	110.7583	5.731	4	110.6127	3.490	6	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H){1|H<1>,2|C<4>}	H(CC[3]HO)	109.6855	0.551	2	109.6855	0.303	2	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	H(CC[3]HO)	109.9770	0.016	2	109.9770	0.000	2	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	H(CC[3]HO)	110.3520	0.013	2	110.3520	0.000	2	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	H(CC[3]HO)	108.4875	0.015	2	108.4875	0.000	2	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CH)2(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]CH)2(CHHO)(H)	H(CC[3]HO)	110.4640	0.064	3	110.4640	0.004	3	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	H(CC[3]HO)	109.7904	0.258	9	109.7904	0.067	9	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H){1|C<3>,1|C<4>}	H(CC[3]HO)	110.2290	0.040	2	110.2290	0.002	2	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H){2|C<3>,2|O<2>}	H(CC[3]HO)	110.0385	0.028	2	110.0385	0.001	2	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H){2|C<3>}	H(CC[3]HO)	110.4395	0.335	4	110.4395	0.112	4	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OC[6a])(H)2	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OC[6a])(H)2	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	H(CC[3]HO)	110.0610	0.006	2	110.0610	0.000	2	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OC[6a])(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OC[6a])(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	H(CC[3]HO)	110.1136	0.150	14	110.1136	0.022	14	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	H(CC[3]HO)	109.7297	0.173	4	109.7297	0.030	4	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	H(CC[3]HO)	109.4149	0.216	7	109.4149	0.047	7	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OH)(H)2	C[3](C[3]C[6a]C[3]H)2(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OH)(H)2	C[3](C[3]C[6a]C[3]H)2(CHHO)(H){4|C<3>}	H(CC[3]HO)	109.3572	0.399	8	109.3572	0.159	8	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OS)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OS)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	H(CC[3]HO)	110.2045	0.022	2	110.2045	0.000	2	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(OSi)(H)2	C[3](C[3]C[3]CH)2(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]2H)(OSi)(H)2	C[3](C[3]C[3]CH)2(CHHO)(H)	H(CC[3]HO)	110.1508	0.276	4	110.1508	0.076	4	109.8726	0.226	69	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:1:	4:	C[3]-4:O-2:H-1:H-1:	P[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]P[3]H)(OSi)(H)2	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H)	H(CC[3]HO)	C(C[3]C[3]P[3]H)(OSi)(H)2	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H){4|C<3>}	H(CC[3]HO)	109.5765	0.067	2	109.5765	0.005	2	109.5765	0.005	2	109.9101	0.481	78	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:3:	4:	C[3]-4:O-2:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C-4:	C(C[3]C[3,6]2C)(OH)(H)2	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO)	H(CC[3]HO)	C(C[3]C[3,6]2C)(OH)(H)2	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO){1|H<1>,3|C<3>}	H(CC[3]HO)	108.1970	0.936	2	108.1970	0.876	2	108.1970	0.876	2	109.1037	1.388	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:3:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[3]C[3]2C)(OC[6a])(H)2	C[3](C[3]C[3]HH)2(CHHO)(COO)	H(CC[3]HO)	C(C[3]C[3]2C)(OC[6a])(H)2	C[3](C[3]C[3]HH)2(CHHO)(COO)	H(CC[3]HO)	110.0105	0.008	2	110.0105	0.000	2	110.0105	0.000	2	109.1037	1.388	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:4:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(OC)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	H(CC[3]HO)	C(C[3]C[3]2C)(OC)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	H(CC[3]HO)	110.8690	0.409	2	110.8690	0.167	2	110.2548	1.944	16	109.6602	1.943	25	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:4:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(OC)(H)2	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	H(CC[3]HO)	C(C[3]C[3]2C)(OC)(H)2	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	H(CC[3]HO)	109.3125	0.019	2	109.3125	0.000	2	110.2548	1.944	16	109.6602	1.943	25	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:4:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(OC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO)	H(CC[3]HO)	C(C[3]C[3]2C)(OC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO){2|C<3>}	H(CC[3]HO)	110.1160	0.014	2	110.1160	0.000	2	110.2548	1.944	16	109.6602	1.943	25	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:4:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(OC[6a])(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	H(CC[3]HO)	C(C[3]C[3]2C)(OC[6a])(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	H(CC[3]HO)	110.6637	1.787	8	110.6637	3.193	8	110.2548	1.944	16	109.6602	1.943	25	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:4:	4:	C[3]-4:O-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(OH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3)	H(CC[3]HO)	C(C[3]C[3]2C)(OH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>}	H(CC[3]HO)	109.0860	0.021	2	109.0860	0.000	2	110.2548	1.944	16	109.6602	1.943	25	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:1:1:	4:4:4:4:	4:	C[3]-4:S-2:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(SC)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	H(CC[3]HS)	C(C[3]C[3]2C)(SC)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	H(CC[3]HS)	108.6031	0.468	9	108.6031	0.219	9	108.6031	0.219	9	109.6602	1.943	25	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:2:1:	4:2:4:1:	4:	C[3]-4:C-2:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CC)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CC)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	109.4570	0.000	1	109.4570	0.000	1	109.4570	0.000	1	109.4570	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:2:1:	4:3:4:4:	4:	C[3]-4:C-2:O-2:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(CC)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	H(CC[3]CO)	C(C[3]C[3]N[3]C)(CC)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	H(CC[3]CO)	109.2945	0.317	2	109.2945	0.101	2	109.2945	0.101	2	109.2945	0.101	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:2:1:	4:4:4:1:	4:	C[3]-4:O-2:O-2:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]2H)(OC)2(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(H)	H(CC[3]OO)	C(C[3]C[3,5]2H)(OC)2(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(H){2|C<3>,2|H<1>}	H(CC[3]OO)	108.3460	0.000	1	108.3460	0.000	1	108.3460	0.000	1	109.0190	0.346	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:2:1:	4:4:4:1:	4:	C[3]-4:O-2:O-2:H-1:	C[3]-4:C[3]-4:C-4:Br-1:	C-4:	C(C[3]C[3]2Br)(OC)2(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHOO)(Br)	H(CC[3]OO)	C(C[3]C[3]2Br)(OC)2(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHOO)(Br)	H(CC[3]OO)	109.3555	0.110	2	109.3555	0.012	2	109.3555	0.012	2	109.0190	0.346	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:2:2:1:	4:4:4:4:	4:	C[3]-4:C-2:O-2:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CN)(OH)(H)	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCHO)(CH3)	H(CC[3]CO)	C(C[3]C[3]2C)(CN)(OH)(H)	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCHO)(CH3)	H(CC[3]CO)	108.6440	0.000	1	108.6440	0.000	1	108.6440	0.000	1	108.6440	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	3:4:3:4:	4:	C[3]-4:C-3:H-1:H-1:	N[3]-3:C[3]-4:C[6a]-3:C-4:	C-4:	C(C[3]C[6a]C[3]N[3])(CNS)(H)2	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CCHH)	H(CC[3]CH)	C(C[3]C[6a]C[3]N[3])(CNS)(H)2	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	H(CC[3]CH)	110.6130	0.006	2	110.6130	0.000	2	110.6130	0.000	2	110.6130	0.000	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	3:4:4:2:	4:	C[3]-4:C[6a]-3:H-1:O-1:	C[6a]-3:C[3]-4:C-4:O[3]-2:	C-4:	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(H)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]HH)(CC[6a]HO)(O[3]C[3])	H(CC[6a]C[3]O)	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(H)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]HH)(CC[6a]HO)(O[3]C[3]){2|C<3>,2|H<1>}	H(CC[6a]C[3]O)	109.5960	0.000	1	109.5960	0.000	1	109.5960	0.000	1	109.5960	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:2:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(COO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(COO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	108.8145	0.791	4	108.8145	0.626	4	108.8145	0.626	4	108.7253	0.415	36	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:2:4:1:	4:	C[3]-4:C[6]-3:H-1:H-1:	C[3,5]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3,5]O[3]H)(C[6]C[6]2)(H)2	C[3](C[3,5]C[5,5]C[5]O[3])(O[3]C[3,5])(CC[6]HH)(H)	H(CC[3]C[6]H)	C(C[3]C[3,5]O[3]H)(C[6]C[6]2)(H)2	C[3](C[3,5]C[5,5]C[5]O[3])(O[3]C[3,5])(CC[6]HH)(H){1|H<1>,1|O<2>,4|C<4>}	H(CC[3]C[6]H)	107.6500	0.017	4	107.6500	0.000	4	107.6500	0.000	4	108.7253	0.415	36	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:2:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(NCS)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]O[3]H)(NCS)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CHHN)(H)	H(CC[3]HN)	109.6670	0.000	1	109.6670	0.000	1	109.0746	0.075	12	108.7253	0.415	36	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:2:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(NCS)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]O[3]H)(NCS)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHN)(H)	H(CC[3]HN)	109.1970	0.000	1	109.1970	0.000	1	109.0746	0.075	12	108.7253	0.415	36	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:2:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(NC[5a]S)(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]O[3]H)(NC[5a]S)(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHN)(H){2|C<3>}	H(CC[3]HN)	109.3890	0.016	2	109.3890	0.000	2	109.0746	0.075	12	108.7253	0.415	36	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:2:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(NC[6a]S)(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]O[3]H)(NC[6a]S)(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHN)(H){2|C<3>}	H(CC[3]HN)	108.9066	0.076	8	108.9066	0.006	8	109.0746	0.075	12	108.7253	0.415	36	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:2:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:S[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]S[3]H)(NHS)(H)2	C[3](C[3]S[3]CH)(S[3]C[3])(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]S[3]H)(NHS)(H)2	C[3](C[3]S[3]CH)(S[3]C[3])(CHHN)(H)	H(CC[3]HN)	109.1595	0.012	4	109.1595	0.000	4	109.1595	0.000	4	108.7253	0.415	36	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:2:4:1:	4:	C[3]-4:N-3:H-1:H-1:	Se[3]-4:H[3]-2:C-4:H-1:	C-4:	C(C[3]Se[3]H[3]H)(NPdC)(H)2	C[3](Se[3]C[6a]H[3]Pd)(H[3]Se[3])(CHHN)(H)	H(CC[3]HN)	C(C[3]Se[3]H[3]H)(NPdC)(H)2	C[3](Se[3]C[6a]H[3]Pd)(H[3]Se[3])(CHHN)(H){2|C<3>}	H(CC[3]HN)	109.3115	0.050	2	109.3115	0.003	2	109.3115	0.003	2	108.7253	0.415	36	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:2:4:1:	4:	C[3]-4:N[5]-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(N[5]C[5]2)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CN[5]HH)(H)	H(CC[3]N[5]H)	C(C[3]C[3]O[3]H)(N[5]C[5]2)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CN[5]HH)(H){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]N[5]H)	108.0855	0.056	2	108.0855	0.003	2	107.8220	0.094	4	108.7253	0.415	36	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:2:4:1:	4:	C[3]-4:N[5]-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(N[5]C[5]S[5])(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]HH)(H)	H(CC[3]N[5]H)	C(C[3]C[3]O[3]H)(N[5]C[5]S[5])(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]HH)(H)	H(CC[3]N[5]H)	107.5585	0.015	2	107.5585	0.000	2	107.8220	0.094	4	108.7253	0.415	36	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:2:4:1:	4:	C[3]-4:N[6]-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(N[6]C[6]2)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CN[6]HH)(H)	H(CC[3]N[6]H)	C(C[3]C[3]O[3]H)(N[6]C[6]2)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CN[6]HH)(H)	H(CC[3]N[6]H)	108.9025	0.028	2	108.9025	0.001	2	108.8017	0.133	6	108.7253	0.415	36	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:2:4:1:	4:	C[3]-4:N[6]-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(N[6]C[6]S[6])(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CN[6]HH)(H)	H(CC[3]N[6]H)	C(C[3]C[3]O[3]H)(N[6]C[6]S[6])(H)2	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CN[6]HH)(H){2|C<3>}	H(CC[3]N[6]H)	108.7512	0.460	4	108.7512	0.212	4	108.8017	0.133	6	108.7253	0.415	36	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:2:4:2:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-2:	C-4:	C(C[3]C[3]O[3]C)(NC[6a]C)(H)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHN)(CN)	H(CC[3]HN)	C(C[3]C[3]O[3]C)(NC[6a]C)(H)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHN)(CN){2|C<3>}	H(CC[3]HN)	108.6000	0.082	2	108.6000	0.007	2	108.6000	0.007	2	108.6000	0.007	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:3:3:4:	4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3]-4:C[3]-3:N[5]-3:C-4:	C-4:	C(C[3]C[3]2N[5])(C[6a]C[6a]2)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH)	H(CC[6a]C[3]H)	C(C[3]C[3]2N[5])(C[6a]C[6a]2)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	H(CC[6a]C[3]H)	108.9995	0.029	2	108.9995	0.001	2	108.9995	0.001	2	108.9995	0.001	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:C-3:Br-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	H(CC[3]BrC)	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	H(CC[3]BrC)	109.3450	0.000	1	109.3450	0.000	1	109.3450	0.000	1	109.3054	0.683	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CCH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]N[3]H)(CCH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	H(CC[3]CH)	109.0220	0.021	2	109.0220	0.000	2	109.0220	0.000	2	109.3054	0.683	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:F-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(F)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	H(CC[6a]C[3]F)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(F)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	H(CC[6a]C[3]F)	109.5130	0.000	1	109.5130	0.000	1	109.5130	0.000	1	109.3054	0.683	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HH)(H)	H(CC[6a]C[3]H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HH)(H)	H(CC[6a]C[3]H)	108.9573	0.454	4	108.9573	0.206	4	108.7632	0.492	6	109.3054	0.683	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]HH)(H)	H(CC[6a]C[3]H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]HH)(H)	H(CC[6a]C[3]H)	108.3750	1.179	2	108.3750	1.391	2	108.7632	0.492	6	109.3054	0.683	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(NCC)(H)2	C[3](C[3]C[5a]N[3]H)(N[3]C[3]S)(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]N[3]H)(NCC)(H)2	C[3](C[3]C[5a]N[3]H)(N[3]C[3]S)(CHHN)(H){2|C<3>}	H(CC[3]HN)	109.6655	0.033	2	109.6655	0.001	2	109.6628	0.808	10	109.3054	0.683	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(NCH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]N[3]H)(NCH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	H(CC[3]HN)	108.6845	0.013	2	108.6845	0.000	2	109.6628	0.808	10	109.3054	0.683	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(NC[6a]H)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]N[3]H)(NC[6a]H)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	H(CC[3]HN)	108.8960	0.014	2	108.8960	0.000	2	109.6628	0.808	10	109.3054	0.683	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(NHS)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]N[3]H)(NHS)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHN)(H)	H(CC[3]HN)	110.5340	0.618	4	110.5340	0.382	4	109.6628	0.808	10	109.3054	0.683	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:2:4:	4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3]-4:C-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)(H)2	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(CH3)	H(CC[6a]C[3]H)	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)(H)2	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(CH3)	H(CC[6a]C[3]H)	108.3047	0.109	3	108.3047	0.012	3	108.3047	0.012	3	108.3047	0.012	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:3:4:	4:	C[3]-4:C-3:H-1:H-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C-4:	C(C[3]C[3,5,6,6]2C[6a])(COO)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH)	H(CC[3]CH)	C(C[3]C[3,5,6,6]2C[6a])(COO)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH){10|C<3>,2|H<1>}	H(CC[3]CH)	109.3595	0.011	2	109.3595	0.000	2	109.3595	0.000	2	109.1148	0.080	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:3:4:	4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3]-4:C[3]-4:B[5]-3:C-4:	C-4:	C(C[3]B[5]C[3]2)(C[6a]C[6a]2)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH)	H(CC[6a]C[3]H)	C(C[3]B[5]C[3]2)(C[6a]C[6a]2)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH){2|C<3>,2|C<4>}	H(CC[6a]C[3]H)	108.8700	0.023	2	108.8700	0.001	2	108.8700	0.001	2	109.1148	0.080	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]CH)	109.9005	0.033	2	109.9005	0.001	2	109.2918	0.303	22	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCH)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCH)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H){6|C<3>}	H(CC[3]CH)	109.2635	0.006	2	109.2635	0.000	2	109.2918	0.303	22	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	H(CC[3]CH)	109.3220	0.007	2	109.3220	0.000	2	109.2918	0.303	22	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	109.3200	0.028	2	109.3200	0.001	2	109.2918	0.303	22	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	110.2700	0.007	2	110.2700	0.000	2	109.2918	0.303	22	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[6a]C)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CC[6a]C)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	H(CC[3]CH)	109.1696	0.595	7	109.1696	0.354	7	109.2918	0.303	22	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[6a]O)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CC[6a]O)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	H(CC[3]CH)	108.5100	0.018	2	108.5100	0.000	2	109.2918	0.303	22	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(COO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(COO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	H(CC[3]CH)	109.0203	0.143	3	109.0203	0.020	3	109.2918	0.303	22	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:C[6]-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(C[6]C[6]2)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H)	H(CC[3]C[6]H)	C(C[3]C[3]2H)(C[6]C[6]2)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H){2|C<3>}	H(CC[3]C[6]H)	108.5255	0.009	2	108.5255	0.000	2	108.5255	0.000	2	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:Br-1:	C-4:	C(C[3]C[3,6]2Br)(C[6a]C[6a]2)(H)2	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]HH)(Br)	H(CC[6a]C[3]H)	C(C[3]C[3,6]2Br)(C[6a]C[6a]2)(H)2	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]HH)(Br){4|C<3>}	H(CC[6a]C[3]H)	108.4055	0.022	2	108.4055	0.000	2	108.4055	0.000	2	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(H)2	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H)	H(CC[6a]C[3]H)	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(H)2	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H){1|H<1>,2|C<4>,4|C<3>}	H(CC[6a]C[3]H)	109.2335	0.005	2	109.2335	0.000	2	109.2335	0.000	2	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]C[3]H)(NHS)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3,5]C[3]H)(NHS)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CHHN)(H){1|C<4>,1|O<1>,2|N<3>}	H(CC[3]HN)	109.5250	0.023	2	109.5250	0.001	2	109.5250	0.001	2	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(NCC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]2H)(NCC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	H(CC[3]HN)	108.6097	0.040	3	108.6097	0.002	3	109.3595	0.122	21	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(NCC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]2H)(NCC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H){2|C<3>}	H(CC[3]HN)	109.5290	0.020	2	109.5290	0.000	2	109.3595	0.122	21	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(NCH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]2H)(NCH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H){2|C<3>}	H(CC[3]HN)	109.4290	0.018	2	109.4290	0.000	2	109.3595	0.122	21	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(NCS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]2H)(NCS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	H(CC[3]HN)	109.3450	0.011	2	109.3450	0.000	2	109.3595	0.122	21	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(NC[6]H)(H)2	C[3](C[3]C[3]HH)2(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]2H)(NC[6]H)(H)2	C[3](C[3]C[3]HH)2(CHHN)(H)	H(CC[3]HN)	109.5313	0.103	6	109.5313	0.011	6	109.3595	0.122	21	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(NC[6a]C)(H)2	C[3](C[3]C[3]HH)2(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]2H)(NC[6a]C)(H)2	C[3](C[3]C[3]HH)2(CHHN)(H)	H(CC[3]HN)	109.1575	0.011	2	109.1575	0.000	2	109.3595	0.122	21	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:N-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(NC[6a]H)(H)2	C[3](C[3]C[3]HH)2(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3]2H)(NC[6a]H)(H)2	C[3](C[3]C[3]HH)2(CHHN)(H)	H(CC[3]HN)	109.6527	0.099	4	109.6527	0.010	4	109.3595	0.122	21	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:N[5]-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(N[5]C[5]2)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	H(CC[3]N[5]H)	C(C[3]C[3]2H)(N[5]C[5]2)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	H(CC[3]N[5]H)	109.5150	0.025	5	109.5150	0.001	5	109.5150	0.001	5	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:1:	4:	C[3]-4:N[6]-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(N[6]C[6]2)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	H(CC[3]N[6]H)	C(C[3]C[3]2H)(N[6]C[6]2)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	H(CC[3]N[6]H)	108.6080	0.027	2	108.6080	0.001	2	108.6080	0.001	2	109.2610	0.226	58	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:3:	4:	C[3]-4:C-3:H-1:H-1:	C[3,5,6]-4:C[3,5,6]-4:C-4:C-3:	C-4:	C(C[3]C[3,5,6]2C)(CCO)(H)2	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCHH)(COO)	H(CC[3]CH)	C(C[3]C[3,5,6]2C)(CCO)(H)2	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCHH)(COO){1|O<2>,2|C<4>,2|H<1>}	H(CC[3]CH)	109.1885	0.013	2	109.1885	0.000	2	109.1885	0.000	2	108.9155	0.137	6	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:3:	4:	C[3]-4:C-3:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C-4:	C(C[3]C[3,6]2C)(COO)(H)2	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO)	H(CC[3]CH)	C(C[3]C[3,6]2C)(COO)(H)2	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO){1|H<1>,1|N<2>,2|C<3>}	H(CC[3]CH)	108.4410	0.045	2	108.4410	0.002	2	108.4410	0.002	2	108.9155	0.137	6	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:3:	4:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[3]C[3]2C)(CHO)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH)	H(CC[3]CH)	C(C[3]C[3]2C)(CHO)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH){4|C<3>}	H(CC[3]CH)	109.1170	0.042	2	109.1170	0.002	2	109.1170	0.002	2	108.9155	0.137	6	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:4:	4:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CNO)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	H(CC[3]CH)	C(C[3]C[3]2C)(CNO)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	H(CC[3]CH)	108.8196	0.121	5	108.8196	0.015	5	108.7881	0.012	9	108.7881	0.012	9	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:1:1:	4:4:4:4:	4:	C[3]-4:C-3:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(COO)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	H(CC[3]CH)	C(C[3]C[3]2C)(COO)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	H(CC[3]CH)	108.7488	0.096	4	108.7488	0.009	4	108.7881	0.012	9	108.7881	0.012	9	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:2:4:1:	4:	C[3]-4:C-3:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	109.3910	1.264	2	109.3910	1.598	2	109.3910	1.598	2	109.3910	1.598	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:3:4:1:	4:	C[3]-4:C-3:N-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(COO)(NC)(H)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	H(CC[3]CN)	C(C[3]C[3]N[3]H)(COO)(NC)(H)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	H(CC[3]CN)	110.5798	1.080	5	110.5798	1.165	5	110.5798	1.165	5	109.6875	1.546	11	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:3:4:1:	4:	C[3]-4:C-3:O-2:H-1:	C[3]-4:C[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]2H)(COO)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(COO)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	H(CC[3]CO)	109.0390	0.000	1	109.0390	0.000	1	109.0390	0.000	1	109.6875	1.546	11	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:3:4:1:	4:	C[3]-4:C-3:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(COO)(OC)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]N[3]H)(COO)(OC)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	H(CC[3]CO)	110.3310	0.000	1	110.3310	0.000	1	110.3310	0.000	1	109.6875	1.546	11	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H)	H(CC[6a]C[3]O)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H){2|C<3>}	H(CC[6a]C[3]O)	109.0390	0.255	2	109.0390	0.065	2	108.5735	0.340	4	109.6875	1.546	11	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H)	H(CC[6a]C[3]O)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H){2|C<3>}	H(CC[6a]C[3]O)	108.3170	0.000	1	108.3170	0.000	1	108.5735	0.340	4	109.6875	1.546	11	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	H(CC[6a]C[3]O)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	H(CC[6a]C[3]O)	107.8990	0.000	1	107.8990	0.000	1	108.5735	0.340	4	109.6875	1.546	11	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:4:2:1:	4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C-4:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OC)(H)	C[3](C[3]C[6a]O[3]H)(CC[6a]HO)(O[3]C[3])(H)	H(CC[6a]C[3]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OC)(H)	C[3](C[3]C[6a]O[3]H)(CC[6a]HO)(O[3]C[3])(H){2|C<3>}	H(CC[6a]C[3]O)	110.0130	0.000	1	110.0130	0.000	1	108.9246	0.608	7	108.9246	0.608	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:4:2:1:	4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C-4:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	H(CC[6a]C[3]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	H(CC[6a]C[3]O)	108.4667	0.766	3	108.4667	0.587	3	108.9246	0.608	7	108.9246	0.608	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:4:2:1:	4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C-4:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CH)(CC[6a]HO)(O[3]C[3])(H)	H(CC[6a]C[3]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3]O[3]CH)(CC[6a]HO)(O[3]C[3])(H)	H(CC[6a]C[3]O)	108.7150	0.273	2	108.7150	0.074	2	108.9246	0.608	7	108.9246	0.608	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:4:2:1:	4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C-4:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OSi)(H)	C[3](C[3]O[3]NS)(CC[6a]HO)(O[3]C[3])(H)	H(CC[6a]C[3]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OSi)(H)	C[3](C[3]O[3]NS)(CC[6a]HO)(O[3]C[3])(H)	H(CC[6a]C[3]O)	109.6290	0.000	1	109.6290	0.000	1	108.9246	0.608	7	108.9246	0.608	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:4:4:1:	4:	C[3]-4:C-3:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CBrP)(OC)(H)	C[3](C[3]C[3]HH)2(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CBrP)(OC)(H)	C[3](C[3]C[3]HH)2(CCHO)(H)	H(CC[3]CO)	127.2760	0.000	1	127.2760	0.000	1	114.8690	115.513	3	113.3102	86.727	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:4:4:1:	4:	C[3]-4:C-3:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCH)(OH)(H)	C[3](C[3]C[3]HH)2(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CCH)(OH)(H)	C[3](C[3]C[3]HH)2(CCHO)(H)	H(CC[3]CO)	108.4150	0.000	1	108.4150	0.000	1	114.8690	115.513	3	113.3102	86.727	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:4:4:1:	4:	C[3]-4:C-3:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCO)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CCO)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	H(CC[3]CO)	108.9160	0.000	1	108.9160	0.000	1	114.8690	115.513	3	113.3102	86.727	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:2:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:O-2:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H)	H(CC[6a]C[3]O)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(OH)(H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H){4|C<3>}	H(CC[6a]C[3]O)	108.6340	0.000	1	108.6340	0.000	1	108.6340	0.000	1	113.3102	86.727	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:3:1:	3:4:4:3:	4:	C[3]-4:C[6a]-3:N-3:H-1:	N[3]-3:C[3]-4:C-4:C-3:	C-4:	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(NHS)(H)	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO)	H(CC[6a]C[3]N)	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(NHS)(H)	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO){2|C<3>}	H(CC[6a]C[3]N)	108.1870	0.000	1	108.1870	0.000	1	108.1870	0.000	1	108.1870	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:3:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:N-3:H-1:	C[3]-4:N[3]-3:C-4:Cl-1:	C-4:	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(NCH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]HN)(Cl)	H(CC[6a]C[3]N)	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(NCH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]HN)(Cl){2|C<3>}	H(CC[6a]C[3]N)	107.8190	0.000	1	107.8190	0.000	1	107.8190	0.000	1	108.4475	0.790	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:3:1:	4:3:4:1:	4:	C[3]-4:N[6]-3:C-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	H(CC[3]N[6]C)	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	H(CC[3]N[6]C)	109.0760	0.000	1	109.0760	0.000	1	109.0760	0.000	1	108.4475	0.790	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:3:1:	4:4:2:1:	4:	C[3]-4:C[6a]-3:N-3:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C-4:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(NCH)(H)	C[3](C[3]O[3]CO)(CC[6a]HN)(O[3]C[3])(H)	H(CC[6a]C[3]N)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(NCH)(H)	C[3](C[3]O[3]CO)(CC[6a]HN)(O[3]C[3])(H)	H(CC[6a]C[3]N)	107.0220	0.000	1	107.0220	0.000	1	107.0220	0.000	1	107.0220	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:3:1:	4:4:3:4:	4:	C[3]-4:C[6a]-3:N-3:H-1:	C[3]-4:C[3]-4:B[5]-3:C-4:	C-4:	C(C[3]B[5]C[3]2)(C[6a]C[6a]2)(NCC)(H)	C[3](C[3]C[3]HH)2(B[5]O[5]2)(CC[6a]HN)	H(CC[6a]C[3]N)	C(C[3]B[5]C[3]2)(C[6a]C[6a]2)(NCC)(H)	C[3](C[3]C[3]HH)2(B[5]O[5]2)(CC[6a]HN){2|C<4>}	H(CC[6a]C[3]N)	106.0800	0.000	1	106.0800	0.000	1	106.0800	0.000	1	106.0800	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:3:1:	4:4:4:1:	4:	C[3]-4:C-3:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(CC[3]CC)	105.0170	0.144	3	105.0170	0.021	3	105.0170	0.021	3	107.2539	3.802	8	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:3:1:	4:4:4:1:	4:	C[3]-4:C-3:N-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(COO)(NCH)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	H(CC[3]CN)	C(C[3]C[3]2H)(COO)(NCH)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	H(CC[3]CN)	108.7235	0.863	4	108.7235	0.744	4	108.7235	0.744	4	107.2539	3.802	8	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:3:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-4:H-1:	C-4:	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)2(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H)	H(CC[6a]2C[3])	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)2(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H){2|C<3>,2|O<1>,2|O<2>}	H(CC[6a]2C[3])	108.0860	0.000	1	108.0860	0.000	1	108.0860	0.000	1	107.2539	3.802	8	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:3:1:	4:4:4:2:	4:	C[3]-4:C[6]-3:C-3:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C-4:	C(C[3]C[3]2O)(C[6]C[6]2)(COO)(H)	C[3](C[3]C[3]HH)2(CC[6]CH)(ON)	H(CC[3]C[6]C)	C(C[3]C[3]2O)(C[6]C[6]2)(COO)(H)	C[3](C[3]C[3]HH)2(CC[6]CH)(ON)	H(CC[3]C[6]C)	106.8240	0.000	1	106.8240	0.000	1	106.8240	0.000	1	106.8240	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(CH3)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	H(CC[6a]C[3]C)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(CH3)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	H(CC[6a]C[3]C)	107.8050	0.000	1	107.8050	0.000	1	107.8050	0.000	1	107.8050	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C-3:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(CC[3]CC)	109.5725	0.418	2	109.5725	0.175	2	108.0087	7.424	3	108.0087	7.424	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C-3:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[5]O)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CC[5]O)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(CC[3]CC)	104.8810	0.000	1	104.8810	0.000	1	108.0087	7.424	3	108.0087	7.424	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:3:4:1:	4:4:4:2:	4:	C[3]-4:C[6a]-3:C-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-2:	C-4:	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(CCHN)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN)	H(CC[6a]C[3]C)	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(CCHN)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN){1|O<1>,2|C<4>,2|H<1>}	H(CC[6a]C[3]C)	107.1170	0.000	1	107.1170	0.000	1	107.1170	0.000	1	107.1170	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	2:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	N[3]-2:N[3]-2:C-4:H-1:	C-4:	C(C[3]N[3]2H)(CCHH)(H)2	C[3](N[3]N[3])2(CCHH)(H)	H(CC[3]CH)	C(C[3]N[3]2H)(CCHH)(H)2	C[3](N[3]N[3])2(CCHH)(H)	H(CC[3]CH)	108.7255	0.238	4	108.7255	0.057	4	108.7255	0.057	4	108.7255	0.057	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	3:3:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-3:C[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]C[5])2(CCHH)2	H(CC[3]CH)	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]C[5])2(CCHH)2{2|Fe<10>,4|C<4>}	H(CC[3]CH)	108.4945	0.052	4	108.4945	0.003	4	108.4945	0.003	4	108.4945	0.003	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	3:4:2:4:	4:	C[3]-4:C-4:H-1:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C-4:	C(C[3]C[6a]C[3]O[3])(CH3)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CCHH)	H(CC[3]CH)	C(C[3]C[6a]C[3]O[3])(CH3)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CCHH){2|C<3>,2|H<1>}	H(CC[3]CH)	108.2560	0.031	2	108.2560	0.001	2	108.6492	0.063	8	108.6492	0.063	8	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	3:4:2:4:	4:	C[3]-4:C-4:H-1:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C-4:	C(C[3]C[6a]C[3]O[3])(CHHO)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CCHH)	H(CC[3]CH)	C(C[3]C[6a]C[3]O[3])(CHHO)(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CCHH){2|C<3>,2|H<1>}	H(CC[3]CH)	108.7803	0.076	6	108.7803	0.006	6	108.6492	0.063	8	108.6492	0.063	8	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	3:4:3:4:	4:	C[3]-4:C[5]-4:H-1:H-1:	N[3]-3:C[3]-4:C[6a]-3:C-4:	C-4:	C(C[3]C[6a]C[3]N[3])(C[5]N[5]2C)(H)2	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CC[5]HH)	H(CC[3]C[5]H)	C(C[3]C[6a]C[3]N[3])(C[5]N[5]2C)(H)2	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CC[5]HH){2|H<1>,4|C<3>}	H(CC[3]C[5]H)	108.8640	0.021	2	108.8640	0.000	2	108.8640	0.000	2	108.8640	0.000	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CCHH)(H)2	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]N[3]H)(CCHH)(H)2	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H){2|C<3>}	H(CC[3]CH)	108.0225	0.005	2	108.0225	0.000	2	108.0225	0.000	2	108.0225	0.000	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:3:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-3:C-4:	C-4:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]O)(CCHH)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]O)(CCHH)	H(CC[3]CH)	108.6085	0.013	2	108.6085	0.000	2	108.6085	0.000	2	108.6085	0.000	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:Cl-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(Cl)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CClCH)(H)	H(CC[3]ClC)	C(C[3]C[3]O[3]H)(CCHH)(Cl)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CClCH)(H)	H(CC[3]ClC)	109.1985	0.794	2	109.1985	0.631	2	109.1985	0.631	2	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CC3)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CC3)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	109.0595	0.006	2	109.0595	0.000	2	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCCH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CCCH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	109.5460	0.016	2	109.5460	0.000	2	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCCO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CCCO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	106.5113	0.059	4	106.5113	0.003	4	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCHH)(H){1|O<2>,2|C<4>}	H(CC[3]CH)	108.0260	0.030	2	108.0260	0.001	2	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	H(CC[3]CH)	109.6080	0.008	2	109.6080	0.000	2	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCHH)(H){1|H<1>,2|C<4>}	H(CC[3]CH)	108.3353	2.242	8	108.3353	5.027	8	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	109.1077	0.524	18	109.1077	0.274	18	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	109.1374	0.517	42	109.1374	0.267	42	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHH)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	108.6297	0.557	6	108.6297	0.311	6	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]CH)	108.0370	0.008	2	108.0370	0.000	2	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHH)(H){2|C<3>}	H(CC[3]CH)	109.8650	0.000	1	109.8650	0.000	1	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHO)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	109.0960	0.473	6	109.0960	0.224	6	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CC[3,5]CH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CC[3,5]CH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	108.7830	0.059	2	108.7830	0.004	2	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	109.3001	0.351	49	109.3001	0.123	49	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CC[3]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	108.3813	0.461	3	108.3813	0.213	3	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CC[5,6]HH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CC[5,6]HH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	108.4958	0.409	4	108.4958	0.167	4	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CC[5]HH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CC[5]HH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	109.3720	0.037	2	109.3720	0.001	2	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CC[6]CO)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CC[6]CO)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	108.3905	0.088	2	108.3905	0.008	2	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CClCH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CClCH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	106.5915	3.675	2	106.5915	13.504	2	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CH3)(H)2	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CH3)(H)2	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H){1|Br<1>,1|C<3>,1|C<4>}	H(CC[3]CH)	109.8087	0.030	3	109.8087	0.001	3	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CH3)(H)2	C[3](C[3]O[3]CS)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CH3)(H)2	C[3](C[3]O[3]CS)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	109.3568	0.250	4	109.3568	0.062	4	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CSiHS)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]O[3]H)(CSiHS)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	H(CC[3]CH)	108.6660	0.048	2	108.6660	0.002	2	108.9911	0.791	168	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(H)	H(CC[3]2H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(H)	H(CC[3]2H)	108.9268	0.162	9	108.9268	0.026	9	109.0396	0.084	11	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(H)	H(CC[3]2H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(H)	H(CC[3]2H)	109.5475	0.039	2	109.5475	0.002	2	109.0396	0.084	11	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C[5]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(C[5]C[5]2C)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HH)(H)	H(CC[3]C[5]H)	C(C[3]C[3]O[3]H)(C[5]C[5]2C)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HH)(H)	H(CC[3]C[5]H)	108.3515	0.084	2	108.3515	0.007	2	108.5030	0.432	14	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C[5]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	H(CC[3]C[5]H)	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	H(CC[3]C[5]H)	108.9088	0.043	5	108.9088	0.002	5	108.5030	0.432	14	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C[5]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(C[5]C[5]O[5]C)(H)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[5]HH)(H)	H(CC[3]C[5]H)	C(C[3]C[3]O[3]H)(C[5]C[5]O[5]C)(H)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[5]HH)(H){2|C<3>}	H(CC[3]C[5]H)	108.7520	0.048	5	108.7520	0.002	5	108.5030	0.432	14	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C[5]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(C[5]C[5]S[5]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	H(CC[3]C[5]H)	C(C[3]C[3]O[3]H)(C[5]C[5]S[5]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	H(CC[3]C[5]H)	107.0175	0.040	2	107.0175	0.002	2	108.5030	0.432	14	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C[6]-4:H-1:H-1:	C[3,5]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3,5]O[3]H)(C[6]C[6]2H)(H)2	C[3](C[3,5]C[5,5]C[5]O[3])(O[3]C[3,5])(CC[6]HH)(H)	H(CC[3]C[6]H)	C(C[3]C[3,5]O[3]H)(C[6]C[6]2H)(H)2	C[3](C[3,5]C[5,5]C[5]O[3])(O[3]C[3,5])(CC[6]HH)(H){1|H<1>,1|O<2>,4|C<4>}	H(CC[3]C[6]H)	108.7360	0.947	4	108.7360	0.897	4	108.7360	0.897	4	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C[6]-4:H-1:H-1:	C[3,6]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3,6]O[3]H)(C[6]C[6]2H)(H)2	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[6]HH)(H)	H(CC[3]C[6]H)	C(C[3]C[3,6]O[3]H)(C[6]C[6]2H)(H)2	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[6]HH)(H){3|C<4>,3|H<1>}	H(CC[3]C[6]H)	107.6110	0.000	1	107.6110	0.000	1	107.6110	0.000	1	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:C[6]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(C[6]C[6]2H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	H(CC[3]C[6]H)	C(C[3]C[3]O[3]H)(C[6]C[6]2H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	H(CC[3]C[6]H)	109.2287	0.039	3	109.2287	0.002	3	109.2287	0.002	3	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[3]-4:S-4:H-1:H-1:	C[3]-4:S[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]S[3]H)(SC[6a]OO)(H)2	C[3](C[3]S[3]HH)(S[3]C[3])(CHHS)(H)	H(CC[3]HS)	C(C[3]C[3]S[3]H)(SC[6a]OO)(H)2	C[3](C[3]S[3]HH)(S[3]C[3])(CHHS)(H)	H(CC[3]HS)	109.1925	0.275	10	109.1925	0.076	10	109.1925	0.076	10	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[5]-4:C[3]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[5]C[5,5,6]C[5]H)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HH)(H)	H(CC[3]C[5]H)	C(C[5]C[5,5,6]C[5]H)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HH)(H)	H(CC[3]C[5]H)	109.3975	0.016	2	109.3975	0.000	2	109.3975	0.000	2	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:1:	4:	C[6]-4:C[3]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[6]C[6,6a]C[6]H)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	H(CC[3]C[6]H)	C(C[6]C[6,6a]C[6]H)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	H(CC[3]C[6]H)	106.8090	0.030	2	106.8090	0.001	2	106.8090	0.001	2	108.9491	0.732	217	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:3:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-3:	C-4:	C(C[3]C[3]O[3]C)(CCHO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CCHO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	H(CC[3]CH)	108.9330	0.327	4	108.9330	0.107	4	108.9330	0.107	4	108.9330	0.107	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3){1|C<4>,2|C<3>,2|H<1>}	H(CC[3]CH)	107.3448	0.114	9	107.6311	0.111	17	107.6311	0.111	17	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	H(CC[3]CH)	107.9050	0.091	6	107.6311	0.111	17	107.6311	0.111	17	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(CCHH)(CH3){3|C<4>,3|H<1>}	H(CC[3]CH)	108.0975	0.012	2	107.6311	0.111	17	107.6311	0.111	17	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3,6]O[3]C)(CCHH)(H)2	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,6]O[3]C)(CCHH)(H)2	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CCHH)(CH3){3|C<4>,3|H<1>}	H(CC[3]CH)	108.5851	1.042	8	108.5851	1.086	8	108.5851	1.086	8	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCCH)(CCHH)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCCH)(CCHH){1|O<2>,2|C<4>}	H(CC[3]CH)	110.8636	18.421	3	110.8636	339.316	3	108.9628	3.934	186	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]CH)	109.3938	0.253	51	109.3938	0.064	51	108.9628	3.934	186	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(CCHH)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(CCHH)	H(CC[3]CH)	109.0217	0.323	18	109.0217	0.104	18	108.9628	3.934	186	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	108.7373	0.368	38	108.7373	0.135	38	108.9628	3.934	186	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	H(CC[3]CH)	108.7258	0.107	4	108.7258	0.011	4	108.9628	3.934	186	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CCHO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CCHO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	108.7540	0.010	2	108.7540	0.000	2	108.9628	3.934	186	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]CH)	109.0000	0.149	21	109.0000	0.022	21	108.9628	3.934	186	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	108.6971	0.150	31	108.6971	0.022	31	108.9628	3.934	186	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CC[5]HO)(CCHH)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CC[3]HH)(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CC[5]HO)(CCHH)	H(CC[3]CH)	108.3670	0.089	2	108.3670	0.008	2	108.9628	3.934	186	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CC[4]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CC[4]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	109.0720	0.004	2	109.0720	0.000	2	108.9628	3.934	186	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CC[5]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CC[5]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	108.3712	0.468	6	108.3712	0.219	6	108.9628	3.934	186	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CC[5]HO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CC[5]HO)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	107.5042	0.261	4	107.5042	0.068	4	108.9628	3.934	186	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CC[6]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CC[6]HH)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(CC[3]CH)	108.7135	0.273	4	108.7135	0.075	4	108.9628	3.934	186	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(CCHH)	H(CC[3]2H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(CCHH)	H(CC[3]2H)	108.9379	0.169	9	108.9379	0.029	9	108.4644	0.265	30	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(CH3)	H(CC[3]2H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(CH3)	H(CC[3]2H)	109.5545	0.054	2	109.5545	0.003	2	108.4644	0.265	30	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)2(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(CCHH)	H(CC[3]2H)	C(C[3]C[3]O[3]C)2(H)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(CCHH)	H(CC[3]2H)	108.1269	0.228	10	108.1269	0.052	10	108.4644	0.265	30	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)2(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(CH3)	H(CC[3]2H)	C(C[3]C[3]O[3]C)2(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(CH3)	H(CC[3]2H)	108.1238	0.227	9	108.1238	0.051	9	108.4644	0.265	30	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C[5]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	H(CC[3]C[5]H)	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]C[5]H)	108.4190	0.000	1	108.4190	0.000	1	108.5750	0.076	9	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C[5]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	H(CC[3]C[5]H)	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]C[5]H)	108.2615	0.019	2	108.2615	0.000	2	108.5750	0.076	9	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C[5]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	H(CC[3]C[5]H)	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<3>,1|O<2>}	H(CC[3]C[5]H)	108.8430	0.059	2	108.8430	0.004	2	108.5750	0.076	9	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C[5]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	H(CC[3]C[5]H)	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	H(CC[3]C[5]H)	108.6368	0.273	4	108.6368	0.075	4	108.5750	0.076	9	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[3]-4:C[6]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(C[6]C[6]O[6]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(CCCH)	H(CC[3]C[6]H)	C(C[3]C[3]O[3]C)(C[6]C[6]O[6]H)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(CCCH)	H(CC[3]C[6]H)	109.5960	0.038	2	109.5960	0.001	2	109.5960	0.001	2	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[5]-4:C[3]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[5]C[3,5]O[5]H)(C[3]C[3]O[3]C)(H)2	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	H(CC[3]C[5]H)	C(C[5]C[3,5]O[5]H)(C[3]C[3]O[3]C)(H)2	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<3>,1|O<2>}	H(CC[3]C[5]H)	108.1505	0.169	4	108.1505	0.028	4	108.4190	0.304	6	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:2:4:4:	4:	C[5]-4:C[3]-4:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[5]C[5,6]O[5]H)(C[3]C[3]O[3]C)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	H(CC[3]C[5]H)	C(C[5]C[5,6]O[5]H)(C[3]C[3]O[3]C)(H)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	H(CC[3]C[5]H)	108.9560	0.754	2	108.9560	0.568	2	108.4190	0.304	6	108.7841	3.040	258	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:2:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[6a]-3:O[3]-2:C-4:	C-4:	C(C[3]C[6a]C[3]O[3])(CCHH)(H)2	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CCHH)	H(CC[3]CH)	C(C[3]C[6a]C[3]O[3])(CCHH)(H)2	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CCHH){2|H<1>,4|C<3>}	H(CC[3]CH)	108.7100	0.034	2	108.7100	0.001	2	108.7100	0.001	2	108.7100	0.001	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3,3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3,3]N[3]H)(CCHH)(H)2	C[3](C[3,3]C[3,6]N[3,6]N[3])(N[3]C[3,3]N[5])(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3,3]N[3]H)(CCHH)(H)2	C[3](C[3,3]C[3,6]N[3,6]N[3])(N[3]C[3,3]N[5])(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	H(CC[3]CH)	109.1150	0.052	2	109.1150	0.003	2	109.1150	0.003	2	109.2234	0.253	22	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CCHH)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]N[3]H)(CCHH)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	H(CC[3]CH)	109.5812	0.123	4	109.5812	0.015	4	109.3325	0.261	17	109.2234	0.253	22	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CCHH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]N[3]H)(CCHH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	H(CC[3]CH)	109.5790	0.000	1	109.5790	0.000	1	109.3325	0.261	17	109.2234	0.253	22	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CCHO)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]H)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]N[3]H)(CCHO)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]H)(CCHH)(H)	H(CC[3]CH)	109.1385	0.106	4	109.1385	0.011	4	109.3325	0.261	17	109.2234	0.253	22	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CC[3]HH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]N[3]H)(CC[3]HH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	H(CC[3]CH)	108.7572	0.692	4	108.7572	0.480	4	109.3325	0.261	17	109.2234	0.253	22	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CC[6a]HH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]N[3]H)(CC[6a]HH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	H(CC[3]CH)	109.8900	0.030	2	109.8900	0.001	2	109.3325	0.261	17	109.2234	0.253	22	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CH3)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]N[3]H)(CH3)(H)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	H(CC[3]CH)	109.6925	0.019	2	109.6925	0.000	2	109.3325	0.261	17	109.2234	0.253	22	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[6]-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(C[6]C[6]2H)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]HH)(H)	H(CC[3]C[6]H)	C(C[3]C[3]N[3]H)(C[6]C[6]2H)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]HH)(H)	H(CC[3]C[6]H)	108.6777	0.059	3	108.6777	0.003	3	108.6777	0.003	3	109.2234	0.253	22	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C-4:	C(C[3]C[6a]C[3]2)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH)	H(CC[3]CH)	C(C[3]C[6a]C[3]2)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH){2|H<1>,4|C<3>}	H(CC[3]CH)	109.0495	0.063	2	109.0495	0.004	2	109.0495	0.004	2	109.1387	0.118	21	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(CCHH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]N[3]C)(CCHH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(CH3)	H(CC[3]CH)	108.9460	0.673	4	108.9460	0.453	4	109.1481	0.130	19	109.1387	0.118	21	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(CC[4]HH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]N[3]C)(CC[4]HH)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	H(CC[3]CH)	108.9675	0.083	4	108.9675	0.007	4	109.1481	0.130	19	109.1387	0.118	21	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(CH3)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]N[3]C)(CH3)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	H(CC[3]CH)	109.2936	0.206	7	109.2936	0.042	7	109.1481	0.130	19	109.1387	0.118	21	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:3:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(CH3)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)2	H(CC[3]CH)	C(C[3]C[3]N[3]C)(CH3)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)2	H(CC[3]CH)	109.2760	0.261	4	109.2760	0.068	4	109.1481	0.130	19	109.1387	0.118	21	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:2:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CC)(CC[6a]2O)(O[3]C[3])(CCHH)	H(CC[3]CH)	C(C[3]C[3]O[3]C)(CCHH)(H)2	C[3](C[3]O[3]CC)(CC[6a]2O)(O[3]C[3])(CCHH)	H(CC[3]CH)	108.5782	0.046	4	108.5782	0.002	4	108.5782	0.002	4	108.2922	1.590	12	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:2:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:Se-2:C-4:	C-4:	C(C[3]C[3]2Se)(CC[6a]HH)(H)2	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]HH)(SeC[6a])(CCHH)	H(CC[3]CH)	C(C[3]C[3]2Se)(CC[6a]HH)(H)2	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]HH)(SeC[6a])(CCHH){2|C<3>,2|O<2>}	H(CC[3]CH)	108.2110	0.000	1	108.2110	0.000	1	108.2110	0.000	1	108.2922	1.590	12	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:2:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]C[6]O[3])(CCHH)(H)2	C[3](C[3]O[3]HH)(C[6]C[6]2H)(O[3]C[3])(CCHH)	H(CC[3]CH)	C(C[3]C[3]C[6]O[3])(CCHH)(H)2	C[3](C[3]O[3]HH)(C[6]C[6]2H)(O[3]C[3])(CCHH){3|C<4>,3|H<1>}	H(CC[3]CH)	108.1915	1.837	6	108.1915	3.376	6	108.1403	2.832	7	108.2922	1.590	12	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:2:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C-4:	C(C[3]C[3]C[6]O[3])(CH3)(H)2	C[3](C[3]O[3]HH)(C[6]C[6]2C)(O[3]C[3])(CCHH)	H(CC[3]CH)	C(C[3]C[3]C[6]O[3])(CH3)(H)2	C[3](C[3]O[3]HH)(C[6]C[6]2C)(O[3]C[3])(CCHH){2|C<4>,4|H<1>}	H(CC[3]CH)	107.8330	0.000	1	107.8330	0.000	1	108.1403	2.832	7	108.2922	1.590	12	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C-4:	C(C[3]C[3,5,6,6]2C[6a])(CCHH)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH)	H(CC[3]CH)	C(C[3]C[3,5,6,6]2C[6a])(CCHH)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH){2|C<4>,2|H<1>,9|C<3>}	H(CC[3]CH)	107.4054	0.072	7	107.4054	0.005	7	108.2001	0.603	18	108.3858	0.606	23	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C-4:	C(C[3]C[3,5,6,6]2C[6a])(CCHH)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH)	H(CC[3]CH)	C(C[3]C[3,5,6,6]2C[6a])(CCHH)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH){10|C<3>,2|H<1>}	H(CC[3]CH)	108.7057	0.547	11	108.7057	0.299	11	108.2001	0.603	18	108.3858	0.606	23	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3,3]-4:N[5]-3:C-4:	C-4:	C(C[3]C[3,3]C[3]N[5])(CCHH)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH)	H(CC[3]CH)	C(C[3]C[3,3]C[3]N[5])(CCHH)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	H(CC[3]CH)	108.6690	0.000	1	108.6690	0.000	1	108.6690	0.000	1	108.3858	0.606	23	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-4:	C-4:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH)	H(CC[3]CH)	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH){2|C<3>}	H(CC[3]CH)	109.0500	0.017	2	109.0500	0.000	2	109.1508	0.014	4	108.3858	0.606	23	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-4:	C-4:	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	H(CC[3]CH)	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	H(CC[3]CH)	109.2515	0.018	2	109.2515	0.000	2	109.1508	0.014	4	108.3858	0.606	23	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:B-4:H-1:H-1:	P[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]P[3]H)(BC[6a]3)(H)2	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H)	H(CC[3]BH)	C(C[3]C[3]P[3]H)(BC[6a]3)(H)2	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H){4|C<3>}	H(CC[3]BH)	108.8110	0.017	2	108.8110	0.000	2	108.8110	0.000	2	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]2H)(CCHH)(H)2	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3,5]2H)(CCHH)(H)2	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	H(CC[3]CH)	108.6080	0.059	4	108.6080	0.003	4	108.5557	0.016	6	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]2H)(CCHH)(H)2	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3,5]2H)(CCHH)(H)2	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H){2|C<4>,2|H<1>,3|C<3>}	H(CC[3]CH)	108.4510	0.192	2	108.4510	0.037	2	108.5557	0.016	6	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:	C(C[3]C[3,6]2H)(CH3)(H)2	C[3](C[3,6]C[3,6]P[6]C)(C[3,6]C[3,6]S[6]N)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3,6]2H)(CH3)(H)2	C[3](C[3,6]C[3,6]P[6]C)(C[3,6]C[3,6]S[6]N)(CCHH)(H){4|C<3>}	H(CC[3]CH)	108.8285	0.967	2	108.8285	0.934	2	108.8285	0.934	2	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC3)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CC3)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H){1|O<2>,2|C<4>}	H(CC[3]CH)	108.6352	0.094	4	108.6352	0.009	4	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC3)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CC3)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	H(CC[3]CH)	107.9943	0.060	7	107.9943	0.004	7	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCCH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCCH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	108.2960	0.673	2	108.2960	0.453	2	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCCH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCCH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	H(CC[3]CH)	107.3343	0.311	13	107.3343	0.096	13	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H){3|C<4>}	H(CC[3]CH)	108.9180	0.221	4	108.9180	0.049	4	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	108.6970	0.181	12	108.6970	0.033	12	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	109.5002	0.130	4	109.5002	0.017	4	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	108.8473	0.105	4	108.8473	0.011	4	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	H(CC[3]CH)	109.3125	0.021	2	109.3125	0.000	2	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	108.9428	0.072	4	108.9428	0.005	4	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	H(CC[3]CH)	109.1845	0.009	2	109.4551	0.657	9	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	H(CC[3]CH)	109.5324	0.919	7	109.4551	0.657	9	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H){1|C<3>,1|N<2>}	H(CC[3]CH)	108.6050	0.033	2	108.6050	0.001	2	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H){1|H<1>,2|C<4>}	H(CC[3]CH)	108.7277	0.143	3	108.7277	0.020	3	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	H(CC[3]CH)	109.1430	0.000	1	109.1430	0.000	1	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H){2|C<3>}	H(CC[3]CH)	109.1635	0.005	2	109.1635	0.000	2	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	108.9918	0.450	6	108.9918	0.202	6	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	H(CC[3]CH)	108.2127	0.258	3	108.2127	0.066	3	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CCHO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	H(CC[3]CH)	108.8345	0.013	2	108.8345	0.000	2	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CC[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	108.8380	0.386	4	108.8380	0.149	4	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	107.6453	0.137	7	107.6453	0.019	7	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	H(CC[3]CH)	106.9665	0.009	2	106.9492	0.003	5	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CC[5]CH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	H(CC[3]CH)	106.9377	0.074	3	106.9492	0.003	5	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[5]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CC[5]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	109.2712	0.078	4	109.2712	0.006	4	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[6]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CC[6]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	109.2810	0.301	4	109.2810	0.091	4	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[6a]HO)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CC[6a]HO)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	109.2045	0.051	4	109.2045	0.003	4	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CH3)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CH3)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	109.6170	0.014	2	109.6170	0.000	2	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CH3)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CH3)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	H(CC[3]CH)	109.6360	0.000	1	109.6360	0.000	1	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CH3)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CH3)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	H(CC[3]CH)	108.9975	0.036	2	108.9975	0.001	2	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CHHO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CHHO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	109.3285	0.179	4	109.3285	0.032	4	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CHHO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CHHO)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	H(CC[3]CH)	108.9842	1.251	6	108.9842	1.566	6	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CHHO)(H)2	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CHHO)(H)2	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	H(CC[3]CH)	108.2740	0.013	2	108.2740	0.000	2	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CN[5]CH)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	C(C[3]C[3]2H)(CN[5]CH)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	H(CC[3]CH)	108.8010	0.000	1	108.8010	0.000	1	108.6196	0.679	130	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[6]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(C[6]C[6]2C)(H)2	C[3](C[3]C[3]HH)2(CC[6]HH)(H)	H(CC[3]C[6]H)	C(C[3]C[3]2H)(C[6]C[6]2C)(H)2	C[3](C[3]C[3]HH)2(CC[6]HH)(H)	H(CC[3]C[6]H)	108.5360	0.074	2	108.5360	0.005	2	108.5360	0.005	2	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:N-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]2H)(NCCH)(H)2	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H)	H(CC[3]HN)	C(C[3]C[3,5]2H)(NCCH)(H)2	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H){1|C<3>,2|C<4>,2|H<1>}	H(CC[3]HN)	108.7820	0.000	1	108.7820	0.000	1	108.7820	0.000	1	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:N[6]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(N[6]C[6]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	H(CC[3]N[6]H)	C(C[3]C[3]2H)(N[6]C[6]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	H(CC[3]N[6]H)	109.1760	0.018	2	109.1760	0.000	2	109.1760	0.000	2	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:P-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(PRhCC)(H)2	C[3](C[3]C[3]HH)2(CHHP)(H)	H(CC[3]HP)	C(C[3]C[3]2H)(PRhCC)(H)2	C[3](C[3]C[3]HH)2(CHHP)(H)	H(CC[3]HP)	108.2233	0.113	3	108.2233	0.013	3	108.2233	0.013	3	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[5]C[5,5]C[5]O)(C[3]C[3]2H)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	H(CC[3]C[5]H)	C(C[5]C[5,5]C[5]O)(C[3]C[3]2H)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	H(CC[3]C[5]H)	108.4335	0.013	2	108.4335	0.000	2	108.4335	0.000	2	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]C)(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	H(CC[3]N[6]H)	C(N[6]C[6,6]C[6]C)(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	H(CC[3]N[6]H)	108.7537	0.191	3	108.7537	0.037	3	108.8678	0.251	12	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	H(CC[3]N[6]H)	C(N[6]C[6,6]C[6]H)(C[3]C[3]2H)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	H(CC[3]N[6]H)	108.9059	0.574	9	108.9059	0.329	9	108.8678	0.251	12	108.6378	0.581	162	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C-4:	C(C[3]C[3]2O)(CCHH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(OC)	H(CC[3]CH)	C(C[3]C[3]2O)(CCHH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(OC)	H(CC[3]CH)	108.2625	0.473	4	108.2625	0.224	4	108.2625	0.224	4	108.2625	0.224	4	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C-4:H-1:H-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-4:C-3:	C-4:	C(C[3]C[3,5,6,6]2C)(CH3)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CCHH)(COO)	H(CC[3]CH)	C(C[3]C[3,5,6,6]2C)(CH3)(H)2	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CCHH)(COO){8|C<3>}	H(CC[3]CH)	109.3730	0.100	2	109.3730	0.010	2	109.3730	0.010	2	109.3230	1.094	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO)	H(CC[3]CH)	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO){2|C<3>}	H(CC[3]CH)	107.9755	0.074	2	107.9755	0.006	2	109.3147	1.291	12	109.3230	1.094	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	H(CC[3]CH)	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	H(CC[3]CH)	109.1245	0.103	4	109.1245	0.011	4	109.3147	1.291	12	109.3230	1.094	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	H(CC[3]CH)	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	H(CC[3]CH)	109.1785	0.013	2	109.1785	0.000	2	109.3147	1.291	12	109.3230	1.094	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	H(CC[3]CH)	C(C[3]C[3]2C)(CH3)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	H(CC[3]CH)	110.2425	1.523	4	110.2425	2.319	4	109.3147	1.291	12	109.3230	1.094	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C-4:	C(C[3]C[3,5]2C)(CCHH)(H)2	C[3](C[3,5]C[3,5]C[5]H)2(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,5]2C)(CCHH)(H)2	C[3](C[3,5]C[3,5]C[5]H)2(CCHH)(CH3){1|C<4>,2|H<1>,2|O<2>}	H(CC[3]CH)	108.8280	0.018	2	108.8280	0.000	2	108.8280	0.000	2	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,5]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,5]C[3]C)(CCHH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]Cl2)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,5]C[3]C)(CCHH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	H(CC[3]CH)	108.7700	0.030	2	108.7700	0.001	2	108.7700	0.001	2	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]2C)(CC[6]HH)(H)2	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,6]2C)(CC[6]HH)(H)2	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3){1|O<1>,2|C<4>,2|H<1>}	H(CC[3]CH)	107.4415	0.013	2	107.4415	0.000	2	107.4415	0.000	2	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	H(CC[3]CH)	109.0567	0.202	6	109.0280	0.022	12	109.0367	0.049	76	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	H(CC[3]CH)	109.0125	0.006	2	109.0280	0.022	12	109.0367	0.049	76	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){3|C<4>,3|H<1>}	H(CC[3]CH)	108.9928	0.101	4	109.0280	0.022	12	109.0367	0.049	76	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	H(CC[3]CH)	109.0690	0.317	12	109.0629	0.052	50	109.0367	0.049	76	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	H(CC[3]CH)	109.1260	0.091	16	109.0629	0.052	50	109.0367	0.049	76	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	H(CC[3]CH)	109.0136	0.238	22	109.0629	0.052	50	109.0367	0.049	76	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	H(CC[3]CH)	109.2000	0.004	2	108.9510	0.057	14	109.0367	0.049	76	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	H(CC[3]CH)	108.8630	0.000	1	108.9510	0.057	14	109.0367	0.049	76	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3,6]C[3]C)(CCHH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){3|C<4>,3|H<1>}	H(CC[3]CH)	108.9137	0.244	11	108.9510	0.057	14	109.0367	0.049	76	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]CH)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]CH)(CCHH)(CH3)	H(CC[3]CH)	108.8400	0.202	4	108.8400	0.041	4	108.8035	0.225	30	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(CCHH)(CH3)	H(CC[3]CH)	108.7922	0.038	4	108.7922	0.001	4	108.8035	0.225	30	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(CC[3]CH)	108.1520	0.025	3	108.1520	0.001	3	108.8035	0.225	30	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]CH)	109.0790	0.000	1	109.0790	0.000	1	108.8035	0.225	30	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	H(CC[3]CH)	108.7982	0.129	4	108.7982	0.017	4	108.8035	0.225	30	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	H(CC[3]CH)	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	H(CC[3]CH)	107.9595	0.005	2	107.9595	0.000	2	108.8035	0.225	30	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	H(CC[3]CH)	C(C[3]C[3]2C)(CCHH)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	H(CC[3]CH)	108.7115	0.340	2	108.7115	0.116	2	108.8035	0.225	30	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CC[5]HH)(H)2	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]2C)(CC[5]HH)(H)2	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(CC[3]CH)	109.8247	0.145	3	109.8247	0.021	3	108.8035	0.225	30	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CC[5]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3)	H(CC[3]CH)	C(C[3]C[3]2C)(CC[5]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3){1|C<3>,2|O<2>}	H(CC[3]CH)	108.8772	0.150	5	108.8772	0.023	5	108.8035	0.225	30	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CHHO)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	H(CC[3]CH)	C(C[3]C[3]2C)(CHHO)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	H(CC[3]CH)	108.8230	0.378	2	108.8230	0.143	2	108.8035	0.225	30	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3]C[3]2C[6])(CCHH)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH)	H(CC[3]CH)	C(C[3]C[3]2C[6])(CCHH)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH){3|C<4>,3|H<1>}	H(CC[3]CH)	106.9630	0.899	2	106.9630	0.809	2	106.9260	0.418	4	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C-4:	C(C[3]C[3]2C[6])(CCHH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH)	H(CC[3]CH)	C(C[3]C[3]2C[6])(CCHH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH){3|C<4>,3|H<1>}	H(CC[3]CH)	106.8890	0.662	2	106.8890	0.438	2	106.9260	0.418	4	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C-4:H-1:H-1:	C[3]-4:C[3]-4:N[6]-4:C-4:	C-4:	C(C[3]C[3]2N[6])(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(N[6]C[6]2H)(CCHH)	H(CC[3]CH)	C(C[3]C[3]2N[6])(CCHH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(N[6]C[6]2H)(CCHH){2|C<4>,4|H<1>}	H(CC[3]CH)	107.3323	0.597	4	107.3323	0.357	4	107.3323	0.357	4	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)2(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CC[3]HH)2	H(CC[3]2H)	C(C[3]C[3]2C)2(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CC[3]HH)2	H(CC[3]2H)	107.5381	0.303	14	107.5381	0.092	14	107.5381	0.092	14	108.6832	0.487	134	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:1:1:	5:5:4:1:	4:	C[3]-4:P-4:H-1:H-1:	B[3,3]-5:B[3,3]-5:C-4:H-1:	C-4:	C(C[3]B[3,3]2H)(PC[6a]2H)(H)2	C[3](B[3,3]B[3,3]C[6a]2H[3])2(CHHP)(H)	H(CC[3]HP)	C(C[3]B[3,3]2H)(PC[6a]2H)(H)2	C[3](B[3,3]B[3,3]C[6a]2H[3])2(CHHP)(H){8|C<3>}	H(CC[3]HP)	110.4990	0.052	2	110.4990	0.003	2	110.4990	0.003	2	110.4990	0.003	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	3:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CH3)(OC)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]N[3]H)(CH3)(OC)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H){2|C<3>}	H(CC[3]CO)	110.3000	0.000	1	110.3000	0.000	1	110.3000	0.000	1	110.3000	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	3:4:4:4:	4:	C[3]-4:C-4:O-2:H-1:	N[3]-3:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]N[3]C)(CH3)(OH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3)	H(CC[3]CO)	C(C[3]C[3]N[3]C)(CH3)(OH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3){2|C<3>}	H(CC[3]CO)	108.8740	0.000	1	108.8740	0.000	1	108.8740	0.000	1	108.8740	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3,5]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3,5]O[3]H)(CCHH)(OH)(H)	C[3](C[3,5]C[5]O[3]O[5])(O[3]C[3,5])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3,5]O[3]H)(CCHH)(OH)(H)	C[3](C[3,5]C[5]O[3]O[5])(O[3]C[3,5])(CCHO)(H){1|H<1>,2|C<3>}	H(CC[3]CO)	110.1180	0.000	1	110.1180	0.000	1	110.1180	0.000	1	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCCH)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CCCH)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	110.1840	0.000	1	110.1840	0.000	1	109.2761	0.892	15	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCCH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CCCH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	108.4005	0.670	2	108.4005	0.448	2	109.2761	0.892	15	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCCH)(OSi)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CCCH)(OSi)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	109.7380	0.219	2	109.7380	0.048	2	109.2761	0.892	15	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCCO)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CCCO)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	108.2000	0.000	1	108.2000	0.000	1	109.2761	0.892	15	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCCO)(OSi)(H)	C[3](C[3]C[6]O[3]H)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CCCO)(OSi)(H)	C[3](C[3]C[6]O[3]H)(O[3]C[3])(CCHO)(H){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]CO)	109.5600	0.000	1	109.5600	0.000	1	109.2761	0.892	15	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	110.0555	0.138	2	110.0555	0.019	2	109.2761	0.892	15	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	109.8680	0.000	1	109.8680	0.000	1	109.2761	0.892	15	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H){2|C<3>}	H(CC[3]CO)	108.0560	0.000	1	108.0560	0.000	1	109.2761	0.892	15	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	108.8960	0.000	1	108.8960	0.000	1	109.2761	0.892	15	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CCHH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	107.6760	0.000	1	107.6760	0.000	1	109.2761	0.892	15	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CC[6a]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CC[6a]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	109.5940	0.000	1	109.5940	0.000	1	109.2761	0.892	15	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CH3)(OS)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]O[3]H)(CH3)(OS)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H){2|C<3>}	H(CC[3]CO)	110.7200	0.000	1	110.7200	0.000	1	109.2761	0.892	15	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:S[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]S[3]H)(CCHO)(OC)(H)	C[3](C[3]C[6a]S[3]C)(S[3]C[3])(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]S[3]H)(CCHO)(OC)(H)	C[3](C[3]C[6a]S[3]C)(S[3]C[3])(CCHO)(H){2|C<3>}	H(CC[3]CO)	109.6090	0.000	1	109.6090	0.000	1	109.6090	0.000	1	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C[5]-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	H(CC[3]C[5]O)	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(OC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	H(CC[3]C[5]O)	110.1410	0.167	2	110.1410	0.028	2	110.1410	0.028	2	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:P-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(PO3)(OC)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHOP)(H)	H(CC[3]OP)	C(C[3]C[3]O[3]H)(PO3)(OC)(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHOP)(H){2|C<3>}	H(CC[3]OP)	111.6390	0.000	1	111.6390	0.000	1	111.6390	0.000	1	109.5395	1.001	20	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CCCH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	H(CC[3]CO)	C(C[3]C[3]O[3]C)(CCCH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	H(CC[3]CO)	108.9950	0.000	1	108.9950	0.000	1	107.5839	0.574	11	107.7790	0.724	13	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CC[5]HH)(OC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	H(CC[3]CO)	C(C[3]C[3]O[3]C)(CC[5]HH)(OC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	H(CC[3]CO)	108.0350	0.000	1	108.0350	0.000	1	107.5839	0.574	11	107.7790	0.724	13	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	H(CC[3]CO)	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	H(CC[3]CO)	107.3770	0.629	9	107.3770	0.395	9	107.5839	0.574	11	107.7790	0.724	13	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[3]-4:C[5]-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(C[5]C[5]2H)(OC)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CC[5]HO)(CCHH)	H(CC[3]C[5]O)	C(C[3]C[3]O[3]C)(C[5]C[5]2H)(OC)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CC[5]HO)(CCHH)	H(CC[3]C[5]O)	109.1860	0.000	1	109.1860	0.000	1	109.1860	0.000	1	107.7790	0.724	13	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[3]-4:C[6]-4:O-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(C[6]C[6]N[6]H)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HO)(CH3)	H(CC[3]C[6]O)	C(C[3]C[3]O[3]C)(C[6]C[6]N[6]H)(OH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HO)(CH3)	H(CC[3]C[6]O)	108.5180	0.000	1	108.5180	0.000	1	108.5180	0.000	1	107.7790	0.724	13	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:3:3:4:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:N[3]-3:B[5]-3:C-4:	C-4:	C(C[3]B[5]C[3]N[3])(CCCH)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]N[5])(B[5]O[5]2)(CCHO)	H(CC[3]CO)	C(C[3]B[5]C[3]N[3])(CCCH)(OH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]N[5])(B[5]O[5]2)(CCHO){2|C<4>,4|C<3>}	H(CC[3]CO)	109.0520	0.000	1	109.0520	0.000	1	109.0520	0.000	1	109.0520	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:3:4:1:	4:	C[3]-4:C-4:N-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CH3)(NN)(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	H(CC[3]CN)	C(C[3]C[3]N[3]H)(CH3)(NN)(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	H(CC[3]CN)	106.8950	0.000	1	106.8950	0.000	1	106.8950	0.000	1	108.4676	1.469	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:3:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[5]HH)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CC[5]HH)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	H(CC[3]CO)	109.7140	0.000	1	109.7140	0.000	1	109.7140	0.000	1	108.4676	1.469	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:3:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CCCH)(OC)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]N[3]H)(CCCH)(OC)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	H(CC[3]CO)	109.1820	0.000	1	109.1820	0.000	1	108.4248	1.512	4	108.4676	1.469	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:3:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CC[6a]CH)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]N[3]H)(CC[6a]CH)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	H(CC[3]CO)	106.5990	0.000	1	106.5990	0.000	1	108.4248	1.512	4	108.4676	1.469	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:3:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CH3)(OS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]N[3]H)(CH3)(OS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	H(CC[3]CO)	108.9590	0.240	2	108.9590	0.058	2	108.4248	1.512	4	108.4676	1.469	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:3:4:1:	4:	C[3]-4:P-4:O-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(PO3)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHOP)(H)	H(CC[3]OP)	C(C[3]C[3]N[3]H)(PO3)(OH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHOP)(H)	H(CC[3]OP)	108.9650	0.000	1	108.9650	0.000	1	108.9650	0.000	1	108.4676	1.469	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:3:4:2:	4:	C[3]-4:C[6]-4:O-2:H-1:	C[3]-4:C[3]-3:C-4:O-2:	C-4:	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	H(CC[3]C[6]O)	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	H(CC[3]C[6]O)	107.9640	0.000	1	107.9640	0.000	1	107.9640	0.000	1	107.9640	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(C[3]C[3]O[3]H)(OH)(H)	C[3](C[3]O[3]CC)(CC[3,6]HO)(O[3]C[3])(H)	H(CC[3,6]C[3]O)	C(C[3,6]C[3,6]C[6]O[3])(C[3]C[3]O[3]H)(OH)(H)	C[3](C[3]O[3]CC)(CC[3,6]HO)(O[3]C[3])(H)	H(CC[3,6]C[3]O)	109.3580	0.000	1	109.3580	0.000	1	109.3580	0.000	1	109.3580	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:2:4:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:S-2:C-4:	C-4:	C(C[3]C[3]2S)(CCHH)(OH)(H)	C[3](C[3]C[3]HH)2(SC[6a])(CCHO)	H(CC[3]CO)	C(C[3]C[3]2S)(CCHH)(OH)(H)	C[3](C[3]C[3]HH)2(SC[6a])(CCHO)	H(CC[3]CO)	109.1430	0.321	2	109.1430	0.103	2	109.1430	0.103	2	109.1430	0.103	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCCH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CCCH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	108.6235	0.165	2	108.6235	0.027	2	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCCH)(OH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CCCH)(OH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H){2|C<3>}	H(CC[3]CO)	108.4940	0.000	1	108.4940	0.000	1	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	H(CC[3]CO)	109.7560	0.000	1	109.7560	0.000	1	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	H(CC[3]CO)	109.7920	0.000	1	109.7920	0.000	1	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	H(CC[3]CO)	109.2860	0.000	1	109.2860	0.000	1	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CCHH)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H){2|C<3>}	H(CC[3]CO)	108.4900	0.000	1	108.4900	0.000	1	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CCHH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	109.1790	0.000	1	109.1790	0.000	1	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHH)(OP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CCHH)(OP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	110.5670	0.000	1	110.5670	0.000	1	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[6]HH)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CC[6]HH)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	109.3580	0.069	2	109.3580	0.005	2	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	108.6380	1.349	3	108.6380	1.821	3	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CH3)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H){2|C<3>}	H(CC[3]CO)	110.1020	0.000	1	110.1020	0.000	1	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CH3)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CH3)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	H(CC[3]CO)	109.7930	0.000	1	109.7930	0.000	1	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CHHO)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CHHO)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	109.5930	0.000	2	109.5930	0.000	2	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CHHO)(OH)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	C(C[3]C[3]2H)(CHHO)(OH)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	H(CC[3]CO)	108.9260	0.000	1	108.9260	0.000	1	109.2341	0.578	19	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)2(OC)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	H(CC[3]2O)	C(C[3]C[3]2H)2(OC)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	H(CC[3]2O)	110.0660	2.884	3	110.0660	8.317	3	109.2347	3.476	7	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)2(OS)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	H(CC[3]2O)	C(C[3]C[3]2H)2(OS)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	H(CC[3]2O)	108.9960	0.038	2	108.9960	0.001	2	109.2347	3.476	7	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)2(OSn)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	H(CC[3]2O)	C(C[3]C[3]2H)2(OSn)(H)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	H(CC[3]2O)	108.2265	0.021	2	108.2265	0.000	2	109.2347	3.476	7	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C[5]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(C[5]C[5]2C)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	H(CC[3]C[5]O)	C(C[3]C[3]2H)(C[5]C[5]2C)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	H(CC[3]C[5]O)	105.9620	0.000	1	105.9620	0.000	1	105.9620	0.000	1	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C[6]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	H(CC[3]C[6]O)	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	H(CC[3]C[6]O)	108.6850	0.000	1	108.6850	0.000	1	108.7873	1.171	3	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C[6]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	H(CC[3]C[6]O)	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	H(CC[3]C[6]O)	107.7600	0.000	1	107.7600	0.000	1	108.7873	1.171	3	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C[6]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(C[6]C[6]2H)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H)	H(CC[3]C[6]O)	C(C[3]C[3]2H)(C[6]C[6]2H)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H){2|C<3>}	H(CC[3]C[6]O)	109.9170	0.000	1	109.9170	0.000	1	108.7873	1.171	3	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:P-4:O-2:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3,6]C[3]H)(PO3)(OH)(H)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H)	H(CC[3]OP)	C(C[3]C[3,6]C[3]H)(PO3)(OH)(H)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H){1|C<3>,1|O<1>,1|O<2>}	H(CC[3]OP)	109.5050	0.000	1	109.5050	0.000	1	109.5050	0.000	1	109.0942	1.479	31	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:2:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C-4:	C(C[3]C[3]2O)(CCCH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	H(CC[3]CO)	C(C[3]C[3]2O)(CCCH)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	H(CC[3]CO)	108.1320	0.000	1	108.1320	0.000	1	108.1320	0.000	1	108.1280	0.000	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:2:	4:	C[3]-4:C[6]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C-4:	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	H(CC[3]C[6]O)	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	H(CC[3]C[6]O)	108.1240	0.000	1	108.1240	0.000	1	108.1240	0.000	1	108.1280	0.000	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:2:1:	4:4:4:4:	4:	C[3]-4:C-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CCCH)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	H(CC[3]CO)	C(C[3]C[3]2C)(CCCH)(OH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	H(CC[3]CO)	107.7430	0.000	1	107.7430	0.000	1	107.7430	0.000	1	107.7430	0.000	1	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:2:4:1:	4:	C[3]-4:C-4:C-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	109.0220	0.000	1	109.0220	0.000	1	109.0220	0.000	1	107.8890	0.603	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:2:4:1:	4:	C[3]-4:C-4:N-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCCH)(NCC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHN)(H)	H(CC[3]CN)	C(C[3]C[3]O[3]H)(CCCH)(NCC)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHN)(H)	H(CC[3]CN)	108.1060	0.000	1	108.1060	0.000	1	107.7002	0.425	6	107.8890	0.603	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:2:4:1:	4:	C[3]-4:C-4:N-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(NCC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	H(CC[3]CN)	C(C[3]C[3]O[3]H)(CCHH)(NCC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	H(CC[3]CN)	107.1493	0.362	3	107.1493	0.131	3	107.7002	0.425	6	107.8890	0.603	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:2:4:1:	4:	C[3]-4:C-4:N-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CH3)(NCH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCHN)(H)	H(CC[3]CN)	C(C[3]C[3]O[3]H)(CH3)(NCH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCHN)(H)	H(CC[3]CN)	108.3235	0.095	2	108.3235	0.009	2	107.7002	0.425	6	107.8890	0.603	7	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3]-4:C-4:N-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CCHH)(NHS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	H(CC[3]CN)	C(C[3]C[3]N[3]H)(CCHH)(NHS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	H(CC[3]CN)	104.7100	0.000	1	104.7100	0.000	1	105.9670	1.206	3	107.3058	3.974	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3]-4:C-4:N-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CC[6a]HH)(NHS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	H(CC[3]CN)	C(C[3]C[3]N[3]H)(CC[6a]HH)(NHS)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	H(CC[3]CN)	106.5955	0.207	2	106.5955	0.043	2	105.9670	1.206	3	107.3058	3.974	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3]-4:P-4:N-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(PO3)(NHS)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHNP)(H)	H(CC[3]NP)	C(C[3]C[3]N[3]H)(PO3)(NHS)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHNP)(H)	H(CC[3]NP)	109.3140	0.198	2	109.3140	0.039	2	109.3140	0.039	2	107.3058	3.974	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC3)(CCO)(H)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CC3)(CCO)(H)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	H(CC[3]CC)	106.2170	0.027	2	106.2170	0.001	2	107.5364	2.474	8	107.6512	1.425	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC3)(CCO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CC3)(CCO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	H(CC[3]CC)	105.9475	0.054	2	105.9475	0.003	2	107.5364	2.474	8	107.6512	1.425	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCCH)(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CCCH)(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H){2|C<3>}	H(CC[3]CC)	109.2620	0.000	1	109.2620	0.000	1	107.5364	2.474	8	107.6512	1.425	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	C[3](C[3]C[3]HH)2(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	C[3](C[3]C[3]HH)2(CCCH)(H)	H(CC[3]CC)	108.7040	0.000	2	108.7040	0.000	2	107.5364	2.474	8	107.6512	1.425	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CH3)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CH3)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	H(CC[3]CC)	109.2920	0.000	1	109.2920	0.000	1	107.5364	2.474	8	107.6512	1.425	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)2(NC[5]H)(H)	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	H(CC[3]2N)	C(C[3]C[3]2H)2(NC[5]H)(H)	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	H(CC[3]2N)	107.8640	0.008	2	107.8640	0.000	2	107.8640	0.000	2	107.6512	1.425	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[6]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(C[6]C[6]2H)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	H(CC[3]C[6]C)	C(C[3]C[3]2H)(C[6]C[6]2H)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	H(CC[3]C[6]C)	107.9420	0.000	1	107.9420	0.000	1	107.9420	0.000	1	107.6512	1.425	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:N-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(NCHH)(CCH)(H)	C[3](C[3]C[3]HH)2(CCHN)(H)	H(CC[3]CN)	C(C[3]C[3]2H)(NCHH)(CCH)(H)	C[3](C[3]C[3]HH)2(CCHN)(H)	H(CC[3]CN)	107.4825	0.759	2	107.4825	0.576	2	107.7187	0.455	3	107.6512	1.425	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:N-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(NH3)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H)	H(CC[3]CN)	C(C[3]C[3]2H)(NH3)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H){2|C<3>}	H(CC[3]CN)	108.1910	0.000	1	108.1910	0.000	1	107.7187	0.455	3	107.6512	1.425	14	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:3:1:	4:4:4:3:	4:	C[3]-4:C-4:N-3:H-1:	C[3]-4:C[3]-4:C-4:N-3:	C-4:	C(C[3]C[3]2N)(CC[6a]CH)(NOO)(H)	C[3](C[3]C[3]HH)2(CCHN)(NOO)	H(CC[3]CN)	C(C[3]C[3]2N)(CC[6a]CH)(NOO)(H)	C[3](C[3]C[3]HH)2(CCHN)(NOO)	H(CC[3]CN)	106.3150	0.187	2	106.3150	0.035	2	106.3150	0.035	2	106.3150	0.035	2	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3,6]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3,6]O[3]H)(CH3)2(H)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3,6]O[3]H)(CH3)2(H)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(CC[3]CC)	107.4420	0.000	1	107.4420	0.000	1	107.4420	0.000	1	108.2202	0.595	17	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCCH)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]O[3]H)(CCCH)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	107.8240	0.000	1	107.8240	0.000	1	108.2229	0.616	10	108.2202	0.595	17	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(CH3)(H)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]O[3]H)(CCHH)(CH3)(H)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCCH)(H){1|C<3>,1|C<4>,1|O<2>}	H(CC[3]CC)	108.1977	0.737	3	108.1977	0.544	3	108.2229	0.616	10	108.2202	0.595	17	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	109.0540	0.000	1	109.0540	0.000	1	108.2229	0.616	10	108.2202	0.595	17	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]O[3]H)(CCHO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	108.1260	0.000	1	108.1260	0.000	1	108.2229	0.616	10	108.2202	0.595	17	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CC[3]HO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]O[3]H)(CC[3]HO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	109.0900	0.000	1	109.0900	0.000	1	108.2229	0.616	10	108.2202	0.595	17	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CH3)2(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]O[3]H)(CH3)2(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]CC)	107.4490	0.000	1	107.4490	0.000	1	108.2229	0.616	10	108.2202	0.595	17	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CH3)2(H)	C[3](C[3]O[3]SS)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]O[3]H)(CH3)2(H)	C[3](C[3]O[3]SS)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	109.0910	0.000	1	109.0910	0.000	1	108.2229	0.616	10	108.2202	0.595	17	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(CSiHS)(CH3)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]O[3]H)(CSiHS)(CH3)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(H)	H(CC[3]CC)	107.0020	0.000	1	107.0020	0.000	1	108.2229	0.616	10	108.2202	0.595	17	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:1:	4:	C[3]-4:C-4:C-4:H-1:	P[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]O[3]P[3]H)(CH3)2(H)	C[3](P[3]O[3]CrC)(O[3]P[3])(CCCH)(H)	H(CC[3]CC)	C(C[3]O[3]P[3]H)(CH3)2(H)	C[3](P[3]O[3]CrC)(O[3]P[3])(CCCH)(H)	H(CC[3]CC)	108.5670	0.000	1	108.5670	0.000	1	108.5670	0.000	1	108.2202	0.595	17	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:1:	4:	C[3]-4:C[5]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	H(CC[3]C[5]C)	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	H(CC[3]C[5]C)	108.7830	0.328	2	108.7830	0.108	2	108.7830	0.108	2	108.2202	0.595	17	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:1:	4:	C[5]-4:C[3]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	H(CC[3]C[5]C)	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	H(CC[3]C[5]C)	108.5995	0.156	2	108.5995	0.024	2	108.5995	0.024	2	108.2202	0.595	17	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:1:	4:	C[6]-4:C[3]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C-4:	C(C[6]C[6a]S[6]2)(C[3]C[3]O[3]H)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CC[6]CH)(H)	H(CC[3]C[6]C)	C(C[6]C[6a]S[6]2)(C[3]C[3]O[3]H)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CC[6]CH)(H)	H(CC[3]C[6]C)	106.7400	0.000	1	106.7400	0.000	1	106.7400	0.000	1	108.2202	0.595	17	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:4:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CC[3,5]HH)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	H(CC[3]CC)	C(C[3]C[3]O[3]C)(CC[3,5]HH)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	H(CC[3]CC)	107.2955	0.405	2	107.2955	0.164	2	107.2636	0.298	9	107.2636	0.298	9	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:4:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CC[5]HH)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	H(CC[3]CC)	C(C[3]C[3]O[3]C)(CC[5]HH)(CCHH)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	H(CC[3]CC)	107.4172	0.609	4	107.4172	0.371	4	107.2636	0.298	9	107.2636	0.298	9	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:4:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CH3)2(H)	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCCH)(CCHH)	H(CC[3]CC)	C(C[3]C[3]O[3]C)(CH3)2(H)	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCCH)(CCHH){1|O<2>,2|C<4>}	H(CC[3]CC)	106.6730	0.246	2	106.6730	0.061	2	107.2636	0.298	9	107.2636	0.298	9	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:2:4:4:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3]O[3]C)(CHHO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(CCCH)	H(CC[3]CC)	C(C[3]C[3]O[3]C)(CHHO)(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(CCCH)	H(CC[3]CC)	107.7660	0.000	1	107.7660	0.000	1	107.2636	0.298	9	107.2636	0.298	9	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3,6,6]-4:N[3,6]-3:C-4:H-1:	C-4:	C(C[3]C[3,6,6]N[3,6]H)(CH3)2(H)	C[3](C[3,6,6]C[6,6]N[3,6]C[6])(N[3,6]C[3,6,6]Si[6])(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3,6,6]N[3,6]H)(CH3)2(H)	C[3](C[3,6,6]C[6,6]N[3,6]C[6])(N[3,6]C[3,6,6]Si[6])(CCCH)(H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	H(CC[3]CC)	109.2180	0.000	1	109.2180	0.000	1	109.2180	0.000	1	108.1574	1.650	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3,6]-4:N[3,6]-3:C-4:H-1:	C-4:	C(C[3]C[3,6]N[3,6]H)(CH3)2(H)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3,6]N[3,6]H)(CH3)2(H)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(CC[3]CC)	108.4950	0.286	2	108.4950	0.082	2	108.4950	0.082	2	108.1574	1.650	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CH3)2(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]N[3]H)(CH3)2(H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCCH)(H)	H(CC[3]CC)	105.9370	0.000	1	105.9370	0.000	1	107.2895	3.659	2	108.1574	1.650	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C-4:	C(C[3]C[3]N[3]H)(CH3)2(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]N[3]H)(CH3)2(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCCH)(H)	H(CC[3]CC)	108.6420	0.000	1	108.6420	0.000	1	107.2895	3.659	2	108.1574	1.650	5	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3,5]C[3]H)(CH3)2(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3,5]C[3]H)(CH3)2(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CCCH)(H){1|H<1>,3|C<3>}	H(CC[3]CC)	108.9740	0.000	1	108.9740	0.000	1	108.9740	0.000	1	108.0393	0.808	10	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:F-1:	C-4:	C(C[3]C[3]2F)(CH3)2(H)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCCH)(F)	H(CC[3]CC)	C(C[3]C[3]2F)(CH3)2(H)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCCH)(F)	H(CC[3]CC)	107.3780	0.000	1	107.3780	0.000	1	107.3780	0.000	1	108.0393	0.808	10	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CCHO)(CH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CCHO)(CH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	H(CC[3]CC)	107.5190	0.000	1	107.5190	0.000	1	108.0051	0.851	8	108.0393	0.808	10	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(CC[3]CC)	109.4250	0.000	1	109.4250	0.000	1	108.0051	0.851	8	108.0393	0.808	10	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H){1|C<3>,2|O<2>}	H(CC[3]CC)	108.4855	0.155	2	108.4855	0.024	2	108.0051	0.851	8	108.0393	0.808	10	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CC[6a]CO)(CH3)(H)	C[3](C[3]C[3]HH)2(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CC[6a]CO)(CH3)(H)	C[3](C[3]C[3]HH)2(CCCH)(H)	H(CC[3]CC)	107.1080	0.040	2	107.1080	0.002	2	108.0051	0.851	8	108.0393	0.808	10	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CH3)2(H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CH3)2(H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	H(CC[3]CC)	107.0600	0.000	1	107.0600	0.000	1	108.0051	0.851	8	108.0393	0.808	10	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(CHHO)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(CC[3]CC)	C(C[3]C[3]2H)(CHHO)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(CC[3]CC)	108.8500	0.000	1	108.8500	0.000	1	108.0051	0.851	8	108.0393	0.808	10	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CCHH)2(H)	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	H(CC[3]CC)	C(C[3]C[3]2C)(CCHH)2(H)	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	H(CC[3]CC)	107.2070	0.000	1	107.2070	0.000	1	107.4540	0.072	3	107.4540	0.072	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CCHH)2(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	H(CC[3]CC)	C(C[3]C[3]2C)(CCHH)2(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	H(CC[3]CC)	107.7400	0.000	1	107.7400	0.000	1	107.4540	0.072	3	107.4540	0.072	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C-4:	C(C[3]C[3]2C)(CH3)2(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO)	H(CC[3]CC)	C(C[3]C[3]2C)(CH3)2(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO){2|C<3>}	H(CC[3]CC)	107.4150	0.000	1	107.4150	0.000	1	107.4540	0.072	3	107.4540	0.072	3	109.2194	1.118	3296	109.2850	1.157	4365
490	486	951	0:SP3_SP-NON_SP3	C	C[3]	H	5:4:1:1:	4:2:4:4:	4:	C[3]-5:C[3]-4:H-1:H-1:	C[3,6]-4:O[3]-2:C-4:C-4:	C-4:	C(C[3]C[3,3]C[3x3]HH)(C[3]C[3,6]O[3]C)(H)2	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[3]HH)(CH3)	H(CC[3]2H)	C(C[3]C[3,3]C[3x3]HH)(C[3]C[3,6]O[3]C)(H)2	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[3]HH)(CH3){1|C<7>,2|C<4>,3|H<1>}	H(CC[3]2H)	108.5965	0.013	2	108.5965	0.000	2	108.5965	0.000	2	108.5965	0.000	2	109.2194	1.118	3296	109.2850	1.157	4365