490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5,6]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CH3)(H)2	C(CC[5,6]HH)(H)3	C[5,6](C[5,5,6]C[5,5,6]B[5,5]C)(C[5,6]C[5,5,6]C)(CCHH)	C(C[5,6]C[5,5,6]C[5,6])(CH3)(H)2	C(CC[5,6]HH)(H)3	C[5,6](C[5,5,6]C[5,5,6]B[5,5]C)(C[5,6]C[5,5,6]C)(CCHH){1|B<3>,1|C<3>,3|C<4>}	116.6840	0.000	1	114.4545	9.941	2	114.4545	9.941	2	114.4545	9.941	2	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5,6]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CH3)(H)2	C(CC[5,6]HH)(H)3	C[5,6](C[5,5,6]C[5,5,6]B[5,5]C)(C[5,6]C[5,5,6]C)(CCHH)	C(C[5,6]C[5,5,6]C[5,6])(CH3)(H)2	C(CC[5,6]HH)(H)3	C[5,6](C[5,5,6]C[5,5,6]B[5,5]C)(C[5,6]C[5,5,6]C)(CCHH){2|C<3>,3|C<4>}	112.2250	0.000	1	114.4545	9.941	2	114.4545	9.941	2	114.4545	9.941	2	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5,6]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)2	C(CC[5,6]HH)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]H)(CCHH)	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)2	C(CC[5,6]HH)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]H)(CCHH){1|Si<4>,1|C<4>,1|O<1>,2|H<1>}	118.3940	0.000	1	118.3940	0.000	1	115.7565	13.913	2	115.7565	13.913	2	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5,6]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)2	C(CC[5,6]HH)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]S)(CCHH)	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)2	C(CC[5,6]HH)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]S)(CCHH){5|C<3>}	113.1190	0.000	1	113.1190	0.000	1	115.7565	13.913	2	115.7565	13.913	2	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:1:1:	4:4:3:1:	4:3:4:	C[5,6]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CCCH)(H)2	C(CC[5,6]HH)(CCCH)(CCO)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]C)(CCHH)	C(C[5,6]C[5,5,6]C[5,6])(CCCH)(H)2	C(CC[5,6]HH)(CCCH)(CCO)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]C)(CCHH){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	118.3170	0.000	1	118.3170	0.000	1	118.3170	0.000	1	118.3170	0.000	1	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:2:1:	3:4:2:1:	3:3:4:	C[5,6]-3:C-4:O-2:H-1:	C[5,6]-3:C-4:O-2:H-1:	P[5,5,6]-3:C[5,6]-3:C-4:	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]HO)(OH)(H)	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]HO)(OH)(H)	C[5,6](P[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]C[6a])(CCHO)	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]HO)(OH)(H)	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]HO)(OH)(H)	C[5,6](P[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]C[6a])(CCHO){1|C<4>,2|H<1>,4|C<3>}	112.9165	0.774	2	112.9165	0.600	2	112.9165	0.600	2	112.9165	0.600	2	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5,6]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(CH3)(H)	C(CC[5,6]CH)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C)(CCCH)	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(CH3)(H)	C(CC[5,6]CH)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C)(CCCH){1|O<2>,2|H<1>,3|C<4>}	111.0020	0.000	1	111.0020	0.000	1	110.5784	1.238	8	110.5784	1.238	8	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5,6]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(CC[5,6]CH)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C)(CCCH)	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(CC[5,6]CH)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C)(CCCH){1|C<3>,1|O<1>,3|C<4>}	112.7040	0.000	1	110.9100	6.437	2	110.5784	1.238	8	110.5784	1.238	8	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5,6]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(CC[5,6]CH)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C)(CCCH)	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(CC[5,6]CH)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C)(CCCH){1|C<3>,2|H<1>,3|C<4>}	109.1160	0.000	1	110.9100	6.437	2	110.5784	1.238	8	110.5784	1.238	8	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5,6]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(CC[5,6]CH)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CCCH)	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(CC[5,6]CH)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CCCH){2|C<4>,4|H<1>}	110.3610	0.631	5	110.3610	0.399	5	110.5784	1.238	8	110.5784	1.238	8	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:1:	4:3:1:1:	4:3:4:	C[5,6]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(CH3)(H)	C(CC[5,6]CH)(CCO)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C)(CCCH)	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(CH3)(H)	C(CC[5,6]CH)(CCO)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C)(CCCH){1|O<2>,2|H<1>,3|C<4>}	112.6790	0.000	1	112.6790	0.000	1	112.6790	0.000	1	112.6790	0.000	1	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:1:	4:4:1:1:	4:3:4:	C[5,6]-3:C-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5,6]CH)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C)(CCCH)	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5,6]CH)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C)(CCCH){1|C<3>,2|H<1>,3|C<4>}	116.3590	0.000	1	116.3590	0.000	1	116.5363	2.526	7	116.5363	2.526	7	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:1:	4:4:1:1:	4:3:4:	C[5,6]-3:C-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5,6]CH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CCCH)	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5,6]CH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CCCH){2|C<4>,4|H<1>}	117.0782	1.346	5	117.0782	1.811	5	116.5363	2.526	7	116.5363	2.526	7	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:1:	4:4:1:1:	4:3:4:	C[5,6]-3:C-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]O)(CC[5,6]CH)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C)(CCCH)	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]O)(CC[5,6]CH)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C)(CCCH){1|C<3>,1|O<1>,3|C<4>}	114.0040	0.000	1	114.0040	0.000	1	116.5363	2.526	7	116.5363	2.526	7	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:3:	4:1:1:1:	4:3:4:	C[5,6]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CH3)2(CCO)	C(CC[5,6]CC)(H)3	C[5,6](C[5,5,6]C[5,5,6]S[5,5]H)(C[5,6]C[5,5,6]H)(CC3)	C(C[5,6]C[5,5,6]C[5,6])(CH3)2(CCO)	C(CC[5,6]CC)(H)3	C[5,6](C[5,5,6]C[5,5,6]S[5,5]H)(C[5,6]C[5,5,6]H)(CC3){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	110.5490	1.506	2	110.5490	2.268	2	110.5490	2.268	2	110.5490	2.268	2	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5,6]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[3x5,6]-3:P[5,6]-2:C-4:	C(C[5,6]P[3x5,6]P[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](P[3x5,6]C[3,5,5,6]C[4x5])(P[5,6]C[3x5,6])(CC3)	C(C[5,6]P[3x5,6]P[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](P[3x5,6]C[3,5,5,6]C[4x5])(P[5,6]C[3x5,6])(CC3){1|P<4>,2|P<3>,3|C<4>}	110.9227	2.055	3	110.9227	4.224	3	110.9227	4.224	3	110.6374	3.336	21	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5,6]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5,5,6]-3:P[5,6]-2:C-4:	C(C[5,6]P[5,5,6]P[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](P[5,5,6]Si[3x5]C[5,6])(P[5,6]C[5,5,6])(CC3)	C(C[5,6]P[5,5,6]P[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](P[5,5,6]Si[3x5]C[5,6])(P[5,6]C[5,5,6])(CC3){1|P<2>,2|C<4>,2|N<3>}	110.6456	1.909	12	110.6456	3.644	12	110.5899	3.411	18	110.6374	3.336	21	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5,6]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5,5,6]-3:P[5,6]-2:C-4:	C(C[5,6]P[5,5,6]P[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](P[5,5,6]Si[5,5]C[5,6])(P[5,6]C[5,5,6])(CC3)	C(C[5,6]P[5,5,6]P[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](P[5,5,6]Si[5,5]C[5,6])(P[5,6]C[5,5,6])(CC3){1|N<3>,1|P<2>,2|C<4>}	110.4785	1.887	6	110.4785	3.560	6	110.5899	3.411	18	110.6374	3.336	21	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5,6]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[4,5,5,6]-3:C[5,6]-3:C-4:	C(C[5,6]P[4,5,5,6]C[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](P[4,5,5,6]C[4,4,5,5]P[3,4,5,6])(C[5,6]P[4,5,5,6]C)(CC3)	C(C[5,6]P[4,5,5,6]C[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](P[4,5,5,6]C[4,4,5,5]P[3,4,5,6])(C[5,6]P[4,5,5,6]C)(CC3){1|H<1>,1|P<3>,2|C<4>}	110.7263	6.063	3	110.7263	36.762	3	110.7263	36.762	3	110.7263	36.762	3	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5,6]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[3x5,6,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[3x5,6,6]C[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](C[3x5,6,6]C[3x5,6,6]C[4,3x5,6]H)(C[5,6]C[4,5,5,6]C)(CC3)	C(C[5,6]C[3x5,6,6]C[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](C[3x5,6,6]C[3x5,6,6]C[4,3x5,6]H)(C[5,6]C[4,5,5,6]C)(CC3){1|C<3>,2|H<1>,3|C<4>}	111.7262	2.724	6	111.7262	7.422	6	111.7262	7.422	6	111.2304	4.450	20	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5,6]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4,5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[4,5,5,6]C[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](C[4,5,5,6]C[4,3x5,6]2H)(C[5,6]C[3x5,6,6]C)(CC3)	C(C[5,6]C[4,5,5,6]C[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](C[4,5,5,6]C[4,3x5,6]2H)(C[5,6]C[3x5,6,6]C)(CC3){1|H<1>,4|C<4>}	111.6317	1.665	6	111.6317	2.772	6	111.6317	2.772	6	111.2304	4.450	20	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5,6]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,6]C[5,5,6]H)(CC3)	C(C[5,6]C[5,5,6]C[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,6]C[5,5,6]H)(CC3){1|C<4>,1|O<1>,2|C<3>}	111.2177	3.162	3	111.2177	10.001	3	111.2177	10.001	3	111.2304	4.450	20	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5,6]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[4,5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]P[4,5,5,6]C[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](P[4,5,5,6]C[3,4,5,6]C[4,4,5,5]H)(C[5,6]P[4,5,5,6]C)(CC3)	C(C[5,6]P[4,5,5,6]C[5,6])(CH3)3	C(CC[5,6]CC)(H)3	C[5,6](P[4,5,5,6]C[3,4,5,6]C[4,4,5,5]H)(C[5,6]P[4,5,5,6]C)(CC3){2|C<4>,2|P<3>}	110.3037	1.195	3	110.3037	1.427	3	110.3037	1.427	3	111.2304	4.450	20	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5,6]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5,6]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5,6a]C[5]H)(CH3)2	C(CC[5,6]C[5]C)(H)3	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]H)(CC[5]CC)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5,6a]C[5]H)(CH3)2	C(CC[5,6]C[5]C)(H)3	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]H)(CC[5]CC){1|C<4>,1|H<1>,2|C<3>}	109.9485	1.556	2	109.9485	2.422	2	109.9485	2.422	2	111.2304	4.450	20	111.8682	8.479	69	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:2:4:1:	4:1:1:1:	2:2:4:	C[5]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(OC[6a])(CH3)(H)	C(CC[5]HO)(H)3	C[5](N[5]N[5])(O[5]C[5])(CCHO)	C(C[5]N[5]O[5])(OC[6a])(CH3)(H)	C(CC[5]HO)(H)3	C[5](N[5]N[5])(O[5]C[5])(CCHO){1|H<1>,1|S<1>}	111.9060	0.000	1	111.9060	0.000	1	111.9060	0.000	1	111.9060	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:2:4:4:	4:1:1:1:	3:2:4:	C[5]-3:O-2:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(OP[6])(CH3)2	C(CC[5]CO)(H)3	C[5](N[5]C[5]Pd)(O[5]C[5])(CCCO)	C(C[5]N[5]O[5])(OP[6])(CH3)2	C(CC[5]CO)(H)3	C[5](N[5]C[5]Pd)(O[5]C[5])(CCCO){2|C<4>,2|H<1>}	111.3794	1.084	12	111.3794	1.175	12	111.3794	1.175	12	111.3794	1.175	12	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:3:4:	4:1:1:1:	2:2:4:	C[5]-3:C[5]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])2(C[5]C[5]2)(CH3)	C(CC[5]3)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC[5]2C)	C(C[5]N[5]O[5])2(C[5]C[5]2)(CH3)	C(CC[5]3)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC[5]2C){2|C<4>,2|H<1>}	107.2005	3.309	2	107.2005	10.947	2	107.2005	10.947	2	107.2005	10.947	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:3:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])3(CH3)	C(CC[5]3)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]2C)	C(C[5]C[5]N[5])3(CH3)	C(CC[5]3)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]2C){1|C<4>,1|H<1>}	108.0363	0.302	3	108.0363	0.091	3	108.0363	0.091	3	108.7400	4.234	9	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:3:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])3(CH3)	C(CC[5]3)(H)3	C[5](N[5]C[5]Cu)(O[5]C[5])(CC[5]2C)	C(C[5]N[5]O[5])3(CH3)	C(CC[5]3)(H)3	C[5](N[5]C[5]Cu)(O[5]C[5])(CC[5]2C){2|C<4>,2|H<1>}	109.0918	2.509	6	109.0918	6.293	6	109.0918	6.293	6	108.7400	4.234	9	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:3:4:	4:1:1:1:	3:4:2:	C[5a]-3:C[5a]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:N[5]-2:	C(C[5a]C[5a]N[5a])2(C[5]C[5]N[5])(CH3)	C(CC[5a]2C[5])(H)3	C[5](C[5]C[5]H)(CC[5a]2C)(N[5]C[5])	C(C[5a]C[5a]N[5a])2(C[5]C[5]N[5])(CH3)	C(CC[5a]2C[5])(H)3	C[5](C[5]C[5]H)(CC[5a]2C)(N[5]C[5]){1|C<4>,1|H<1>}	108.3395	0.043	2	108.3395	0.002	2	108.3395	0.002	2	108.3395	0.002	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:3:4:	4:1:1:1:	4:3:2:	C[5a]-3:C[5]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5]-3:N[5]-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])2(CH3)	C(CC[5a]C[5]2)(H)3	C[5](CC[5a]C[5]C)(C[5]C[5]H)(N[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])2(CH3)	C(CC[5a]C[5]2)(H)3	C[5](CC[5a]C[5]C)(C[5]C[5]H)(N[5]C[5]){1|C<4>,1|H<1>}	107.4145	0.271	2	107.4145	0.073	2	107.4145	0.073	2	107.7893	0.458	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:3:4:	4:1:1:1:	4:3:2:	C[5a]-3:C[5]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5]-3:N[5]-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)(CH3)	C(CC[5a]C[6a]C[5])(H)3	C[5](CC[5a]C[6a]C)(C[5]C[5]H)(N[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)(CH3)	C(CC[5a]C[6a]C[5])(H)3	C[5](CC[5a]C[6a]C)(C[5]C[5]H)(N[5]C[5]){1|C<4>,1|H<1>}	108.5390	0.000	1	108.5390	0.000	1	108.5390	0.000	1	107.7893	0.458	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:3:4:	4:1:1:1:	4:3:4:	C[5]-3:C[5]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]N[5]O[5])2(C[5]C[5]2)(CH3)	C(CC[5]3)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]2C)	C(C[5]N[5]O[5])2(C[5]C[5]2)(CH3)	C(CC[5]3)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]2C){2|C<4>}	111.5250	0.000	1	111.5250	0.000	1	111.5250	0.000	1	111.5250	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	3:3:4:1:	3:3:4:	C[5]-3:C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C[5,6]-3:N[5]-3:C-4:	C(C[5]C[5,6]N[5])2(CC[5]2H)(H)	C(C[5]C[5,6]N[5])2(CC[5]2H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cu)(CC[5]CH)	C(C[5]C[5,6]N[5])2(CC[5]2H)(H)	C(C[5]C[5,6]N[5])2(CC[5]2H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cu)(CC[5]CH){1|H<1>,3|C<3>}	110.1045	1.265	2	110.1045	1.600	2	110.1045	1.600	2	110.5852	2.659	10	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	3:3:4:1:	3:3:4:	C[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)2(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[5]2H)(H)	C[5](N[5]C[5]Pd)(N[5]C[5]C)(CC[5]CH)	C(C[5]N[5]2)2(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[5]2H)(H)	C[5](N[5]C[5]Pd)(N[5]C[5]C)(CC[5]CH){2|H<1>}	109.5750	0.359	2	109.5750	0.129	2	109.5750	0.129	2	110.5852	2.659	10	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	3:3:4:1:	3:3:4:	C[5]-3:C[6]-3:C-4:H-1:	C[5]-3:C[6]-3:C-4:H-1:	C[5,6]-3:N[5]-3:C-4:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cd)(CC[6]CH)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cd)(CC[6]CH){1|H<1>,3|C<3>}	112.5720	0.000	1	112.5720	0.000	1	110.6140	2.910	5	110.5852	2.659	10	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	3:3:4:1:	3:3:4:	C[5]-3:C[6]-3:C-4:H-1:	C[5]-3:C[6]-3:C-4:H-1:	C[5,6]-3:N[5]-3:C-4:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Co)(CC[6]CH)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Co)(CC[6]CH){1|H<1>,3|C<3>}	109.4790	0.000	1	109.4790	0.000	1	110.6140	2.910	5	110.5852	2.659	10	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	3:3:4:1:	3:3:4:	C[5]-3:C[6]-3:C-4:H-1:	C[5]-3:C[6]-3:C-4:H-1:	C[5,6]-3:N[5]-3:C-4:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Fe)(CC[6]CH)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Fe)(CC[6]CH){1|H<1>,3|C<3>}	112.0890	0.000	1	112.0890	0.000	1	110.6140	2.910	5	110.5852	2.659	10	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	3:3:4:1:	3:3:4:	C[5]-3:C[6]-3:C-4:H-1:	C[5]-3:C[6]-3:C-4:H-1:	C[5,6]-3:N[5]-3:C-4:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Zn)(CC[6]CH)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Zn)(CC[6]CH){1|H<1>,3|C<3>}	109.4650	1.304	2	109.4650	1.700	2	110.6140	2.910	5	110.5852	2.659	10	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	N[5a]-3:N[5a]-3:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5a]2H)(H)	C(N[5a]C[5a]N[5a])2(CC[6a]C[5]H)(H)	C[5](C[5]C[5]H)2(CC[6a]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5a]2H)(H)	C(N[5a]C[5a]N[5a])2(CC[6a]C[5]H)(H)	C[5](C[5]C[5]H)2(CC[6a]CH){3|H<1>}	113.4230	0.000	1	113.4230	0.000	1	113.4230	0.000	1	110.5852	2.659	10	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	N[5]-3:C-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5]CH)(H)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(CC[6a]O)(H)	C[5](C[5]C[5,6a]O)2(CC[6a]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5]CH)(H)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(CC[6a]O)(H)	C[5](C[5]C[5,6a]O)2(CC[6a]CH){2|C<3>}	110.0410	0.000	1	110.0410	0.000	1	109.3790	0.876	2	109.3790	0.876	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	N[5]-3:C-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5]CH)(H)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(COO)(H)	C[5](C[5]C[5,6a]O)2(CC[6a]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5]CH)(H)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(COO)(H)	C[5](C[5]C[5,6a]O)2(CC[6a]CH){2|C<3>}	108.7170	0.000	1	108.7170	0.000	1	109.3790	0.876	2	109.3790	0.876	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-3:P[5]-3:C-4:	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5])(CC[6a]C[5]H)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(H)	C[5](C[5]C[5]C)(P[5]C[5]C)(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5])(CC[6a]C[5]H)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(H)	C[5](C[5]C[5]C)(P[5]C[5]C)(CC[6a]CH){1|C<3>,1|C<4>}	116.6830	0.000	1	116.6830	0.000	1	116.6830	0.000	1	116.6830	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:1:1:1:	3:4:2:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:N[5]-2:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[5](C[5]C[6a]N[5])(CC[6a]CH)(N[5]N[5])	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[5](C[5]C[6a]N[5])(CC[6a]CH)(N[5]N[5]){2|Rh<6>,2|C<3>}	112.0138	0.992	4	112.0138	0.985	4	112.0138	0.985	4	110.8829	0.766	15	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:1:1:1:	3:4:2:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:N[5]-2:	C(C[6a]C[6a]2)(C[5]N[5]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[5](N[5]C[5]H)(CC[6a]CH)(N[5]N[5])	C(C[6a]C[6a]2)(C[5]N[5]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[5](N[5]C[5]H)(CC[6a]CH)(N[5]N[5]){1|H<1>,1|S<1>}	111.2270	0.000	1	111.2270	0.000	1	110.4716	0.079	11	110.8829	0.766	15	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:1:1:1:	3:4:2:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:N[5]-2:	C(C[6a]C[6a]2)(C[5]N[5]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[5](N[5]C[5]N)(CC[6a]CH)(N[5]N[5])	C(C[6a]C[6a]2)(C[5]N[5]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[5](N[5]C[5]N)(CC[6a]CH)(N[5]N[5]){1|C<4>,1|S<1>}	110.4075	0.072	6	110.4318	0.006	9	110.4716	0.079	11	110.8829	0.766	15	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:1:1:1:	3:4:2:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:N[5]-2:	C(C[6a]C[6a]2)(C[5]N[5]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[5](N[5]C[5]N)(CC[6a]CH)(N[5]N[5])	C(C[6a]C[6a]2)(C[5]N[5]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[5](N[5]C[5]N)(CC[6a]CH)(N[5]N[5]){1|H<1>,1|S<1>}	110.4803	0.079	3	110.4318	0.006	9	110.4716	0.079	11	110.8829	0.766	15	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:1:1:1:	3:4:2:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:N[5]-2:	C(C[6a]C[6a]2)(C[5]N[5]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[5](N[5]C[6a]C[5])(CC[6a]CH)(N[5]N[5])	C(C[6a]C[6a]2)(C[5]N[5]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[5](N[5]C[6a]C[5])(CC[6a]CH)(N[5]N[5]){1|H<1>,1|S<1>,2|C<3>}	110.0750	0.000	1	110.0750	0.000	1	110.4716	0.079	11	110.8829	0.766	15	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:1:1:1:	4:3:4:	B[5]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(B[5]O[5]2)(C[5]C[5]2)(CH3)(H)	C(CB[5]C[5]H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]2)(CB[5]CH)	C(B[5]O[5]2)(C[5]C[5]2)(CH3)(H)	C(CB[5]C[5]H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]2)(CB[5]CH){1|C<4>,3|C<3>,3|H<1>}	112.2110	0.327	3	112.2110	0.107	3	112.2110	0.107	3	112.2110	0.107	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:2:1:1:	4:2:2:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C-4:N[5]-2:O[5]-2:	C(C[5]N[5]O[5])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]C[5]H)(OH)(H)2	C[5](CC[6a]CH)(N[5]C[5])(O[5]C[5])	C(C[5]N[5]O[5])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]C[5]H)(OH)(H)2	C[5](CC[6a]CH)(N[5]C[5])(O[5]C[5]){1|O<1>,2|C<4>}	111.0410	0.000	1	111.0410	0.000	1	111.0410	0.000	1	111.0410	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)2(CCHH)(H)	C(CC[5]2H)(CNO)(H)2	C[5](N[5]C[5,6a]Fe)(N[5]C[5,6a]C)(CC[5]CH)	C(C[5]N[5]2)2(CCHH)(H)	C(CC[5]2H)(CNO)(H)2	C[5](N[5]C[5,6a]Fe)(N[5]C[5,6a]C)(CC[5]CH){2|C<3>}	113.3755	1.207	2	113.3755	1.457	2	113.4000	2.893	6	112.2545	8.875	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)2(CCHH)(H)	C(CC[5]2H)(COO)(H)2	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CC[5]CH)	C(C[5]N[5]2)2(CCHH)(H)	C(CC[5]2H)(COO)(H)2	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CC[5]CH){1|C<4>,1|H<1>}	113.6450	2.865	2	113.6450	8.209	2	113.4000	2.893	6	112.2545	8.875	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)2(CCHH)(H)	C(CC[5]2H)(COO)(H)2	C[5](N[5]C[5]H)2(CC[5]CH)	C(C[5]N[5]2)2(CCHH)(H)	C(CC[5]2H)(COO)(H)2	C[5](N[5]C[5]H)2(CC[5]CH){2|H<1>}	113.1795	2.140	2	113.1795	4.581	2	113.4000	2.893	6	112.2545	8.875	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CC[6a]CH)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CC[6a]CH){1|H<1>,2|C<3>}	112.1860	0.000	1	112.1860	0.000	1	112.1860	0.000	1	112.2545	8.875	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5]C[5]H)(C[5]N[5]O)(CC[6a]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5]C[5]H)(C[5]N[5]O)(CC[6a]CH){1|C<3>,2|H<1>}	107.1100	0.000	1	107.1100	0.000	1	107.1100	0.000	1	112.2545	8.875	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[6a]C[6a]2)(C[5]N[5]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[5](N[5]C[6a]C[5])2(CC[6a]CH)	C(C[6a]C[6a]2)(C[5]N[5]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[5](N[5]C[6a]C[5])2(CC[6a]CH){2|H<1>,4|C<3>}	109.8320	0.000	1	109.8320	0.000	1	109.8320	0.000	1	112.2545	8.875	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:C[6a]-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[6a]C[6a]2)(C[5]N[5]2)(CC[6a]HH)(H)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[6a]C[5])2(CC[6a]CH)	C(C[6a]C[6a]2)(C[5]N[5]2)(CC[6a]HH)(H)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[6a]C[5])2(CC[6a]CH){2|H<1>,4|C<3>}	116.7460	0.000	1	116.7460	0.000	1	116.7460	0.000	1	112.2545	8.875	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CC[6a]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CC[6a]CH){2|C<4>}	108.5260	0.000	1	108.5260	0.000	1	108.5260	0.000	1	112.2545	8.875	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:1:1:	3:4:2:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:N[5]-2:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[5](C[5]C[5]C)(CC[6a]CH)(N[5]C[5])	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[5](C[5]C[5]C)(CC[6a]CH)(N[5]C[5]){2|C<3>,2|H<1>}	110.4200	0.000	1	110.4200	0.000	1	110.4200	0.000	1	110.6373	0.113	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:1:1:	3:4:2:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:O[5]-2:	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[5](C[5]N[5]C)(CC[6a]CH)(O[5]C[5])	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[5](C[5]N[5]C)(CC[6a]CH)(O[5]C[5]){1|H<1>,1|S<1>}	110.7460	0.395	2	110.7460	0.156	2	110.7460	0.156	2	110.6373	0.113	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:3:1:	3:2:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-3:H-1:	C[5]-3:Se[5]-2:C-4:	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	C[5](C[5]C[6a]N[5])(Se[5]N[5])(CC[6a]CH)	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	C[5](C[5]C[6a]N[5])(Se[5]N[5])(CC[6a]CH){2|C<3>}	112.1567	0.257	3	112.1567	0.066	3	112.1567	0.066	3	112.1567	0.066	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)2(CCCH)(H)	C(CC[5]2H)(COO)2(H)	C[5](N[5]C[5]H)2(CC[5]CH)	C(C[5]N[5]2)2(CCCH)(H)	C(CC[5]2H)(COO)2(H)	C[5](N[5]C[5]H)2(CC[5]CH){2|H<1>}	111.5845	0.274	2	111.5845	0.075	2	111.5845	0.075	2	111.6480	0.050	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[5]-3:C[5]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCCH)(H)	C(CC[6a]C[5]H)(CC[6a]O)2(H)	C[5](C[5]C[5]H)(C[5]C[5]O)(CC[6a]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCCH)(H)	C(CC[6a]C[5]H)(CC[6a]O)2(H)	C[5](C[5]C[5]H)(C[5]C[5]O)(CC[6a]CH){4|H<1>}	111.7750	0.000	1	111.7750	0.000	1	111.7750	0.000	1	111.6480	0.050	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:3:1:	4:4:2:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[5]-4:C-4:N[5]-2:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]C[5]H)(COO)2(H)	C[5](C[5]C[5]CH)(CC[6a]CH)(N[5]O[5])	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]C[5]H)(COO)2(H)	C[5](C[5]C[5]CH)(CC[6a]CH)(N[5]O[5]){2|H<1>}	114.9270	0.000	1	114.9270	0.000	1	114.9270	0.000	1	114.9270	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:3:1:	4:4:3:	C[6,6]-3:C[5]-3:C-4:H-1:	C-4:N[5]-3:N[5]-3:H-1:	C[5]-4:C-4:C[5]-3:	C(C[6,6]C[4,6,6]C[6,6])(C[5]C[5]2)(CN[5]2H)(H)	C(CC[6,6]C[5]H)(N[5]C[5]N[5])2(H)	C[5](C[5]C[5]ZnH)(CC[6,6]CH)(C[5]C[5]H)	C(C[6,6]C[4,6,6]C[6,6])(C[5]C[5]2)(CN[5]2H)(H)	C(CC[6,6]C[5]H)(N[5]C[5]N[5])2(H)	C[5](C[5]C[5]ZnH)(CC[6,6]CH)(C[5]C[5]H){2|H<1>}	114.6760	0.000	1	114.6760	0.000	1	114.6760	0.000	1	114.6760	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:3:4:1:	3:3:4:	C[5]-3:C[6]-3:C-4:H-1:	C[5]-4:C[6]-3:C-4:H-1:	C[5,6]-3:N[5]-3:C-4:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C(C[5]C[5,6]N[5]H)(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cd)(CC[6]CH)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C(C[5]C[5,6]N[5]H)(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cd)(CC[6]CH){1|H<1>,3|C<3>}	109.1090	0.000	1	109.1090	0.000	1	109.1090	0.000	1	109.1090	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5]-3:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)2(CCHH)(H)	C(CC[5]2H)(CCHH)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]C)(CC[5]CH)	C(C[5]N[5]2)2(CCHH)(H)	C(CC[5]2H)(CCHH)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]C)(CC[5]CH){2|C<3>}	109.1585	1.749	2	109.1585	3.058	2	109.1585	3.058	2	109.1585	3.058	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:4:1:1:	3:4:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:S-4:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(CHHS)(H)	C(CC[6a]C[5]H)(SFOO)(H)2	C[5](C[5,6]C[6,6a]N[5,6])(C[5]C[6a]C[5]H)(CC[6a]CH)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(CHHS)(H)	C(CC[6a]C[5]H)(SFOO)(H)2	C[5](C[5,6]C[6,6a]N[5,6])(C[5]C[6a]C[5]H)(CC[6a]CH){1|S<4>,2|H<1>,4|C<3>}	111.3750	0.000	1	111.3750	0.000	1	111.3750	0.000	1	111.3750	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:4:1:1:	4:3:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[5]CC)(H)2	C[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]H)(CC[6a]CH)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[5]CC)(H)2	C[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]H)(CC[6a]CH){1|C<4>,4|C<3>}	118.1130	0.000	1	118.1130	0.000	1	118.1130	0.000	1	114.8535	21.249	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:4:1:1:	4:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)(H)	C(CC[6a]C[5]H)(CHHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)(H)	C(CC[6a]C[5]H)(CHHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]CH){2|C<4>,2|H<1>}	111.5940	0.000	1	111.5940	0.000	1	111.5940	0.000	1	114.8535	21.249	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:4:3:1:	3:2:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5]-3:Se[5]-2:C-4:	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]C[5]H)(CCHH)(NOO)(H)	C[5](C[5]C[6a]N[5])(Se[5]N[5])(CC[6a]CH)	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]C[5]H)(CCHH)(NOO)(H)	C[5](C[5]C[6a]N[5])(Se[5]N[5])(CC[6a]CH){2|C<3>}	110.8723	0.576	3	110.8723	0.332	3	110.8723	0.332	3	110.8723	0.332	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:1:	4:4:4:3:	3:2:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-3:Se[5]-2:C-4:	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CCCN)(H)	C(CC[6a]C[5]H)(CH3)2(NOO)	C[5](C[5]C[6a]N[5])(Se[5]N[5])(CC[6a]CH)	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CCCN)(H)	C(CC[6a]C[5]H)(CH3)2(NOO)	C[5](C[5]C[6a]N[5])(Se[5]N[5])(CC[6a]CH){2|C<3>}	113.8953	1.948	4	113.8953	3.793	4	113.8953	3.793	4	113.8953	3.793	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:2:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[5]-3:S[5]-2:C-4:	C(C[5]C[5]S[5])2(CH3)(OH)	C(CC[5]2O)(H)3	C[5](C[5]S[5]C)(S[5]C[5])(CC[5]CO)	C(C[5]C[5]S[5])2(CH3)(OH)	C(CC[5]2O)(H)3	C[5](C[5]S[5]C)(S[5]C[5])(CC[5]CO){1|C<3>}	109.6260	1.614	2	109.6260	2.604	2	109.6260	2.604	2	109.6260	2.604	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:2:	4:1:1:1:	3:3:4:	C[5]-3:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)2(CH3)(OC)	C(CC[5]2O)(H)3	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]C)(CC[5]CO)	C(C[5]N[5]2)2(CH3)(OC)	C(CC[5]2O)(H)3	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]C)(CC[5]CO){2|C<3>}	109.3630	1.696	2	109.3630	2.875	2	109.3630	2.875	2	110.3693	4.476	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:2:	4:1:1:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:O-2:	C-4:F-1:F-1:F-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CF3)(OH)	C(CC[6a]C[5]O)(F)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[6a]CO)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CF3)(OH)	C(CC[6a]C[5]O)(F)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[6a]CO){1|H<1>,2|C<3>}	112.3820	0.000	1	112.3820	0.000	1	112.3820	0.000	1	110.3693	4.476	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:2:	4:3:4:4:	3:3:4:	C[5]-3:C[5]-3:C-4:O-2:	C-4:S-3:C-4:C-4:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)2(CCCS)(OC)	C(CC[5]2O)(SCuC)(CH3)2	C[5](N[5]C[5]Cu)(N[5]C[5]C)(CC[5]CO)	C(C[5]N[5]2)2(CCCS)(OC)	C(CC[5]2O)(SCuC)(CH3)2	C[5](N[5]C[5]Cu)(N[5]C[5]C)(CC[5]CO){2|C<3>}	110.7140	0.542	2	110.7140	0.293	2	110.3195	0.749	4	110.3195	0.749	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:2:	4:3:4:4:	3:3:4:	C[5]-3:C[5]-3:C-4:O-2:	C-4:S-3:C-4:C-4:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)2(CCCS)(OH)	C(CC[5]2O)(SCuC)(CH3)2	C[5](N[5]C[5]Cu)(N[5]C[5]C)(CC[5]CO)	C(C[5]N[5]2)2(CCCS)(OH)	C(CC[5]2O)(SCuC)(CH3)2	C[5](N[5]C[5]Cu)(N[5]C[5]C)(CC[5]CO){2|C<3>}	109.9250	1.154	2	109.9250	1.332	2	110.3195	0.749	4	110.3195	0.749	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:2:	4:4:4:2:	3:3:4:	C[5]-3:C[5]-3:C-4:O-2:	C-4:C-4:C-4:S-2:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)2(CCCS)(OC)	C(CC[5]2O)(CH3)2(SS)	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CC[5]CO)	C(C[5]N[5]2)2(CCCS)(OC)	C(CC[5]2O)(CH3)2(SS)	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CC[5]CO){2|C<3>}	109.7200	0.076	2	109.7200	0.006	2	109.7200	0.006	2	109.7200	0.006	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	3:4:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(CC[5]2C)(H)2	C[5](N[5]C[5]Cu)(O[5]C[5])(CC[5]CC)	C(C[5]N[5]O[5])2(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(CC[5]2C)(H)2	C[5](N[5]C[5]Cu)(O[5]C[5])(CC[5]CC){1|C<4>,3|H<1>}	109.6380	0.650	4	109.6380	0.422	4	109.8397	0.351	6	109.8397	0.351	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	3:4:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(CC[5]2C)(H)2	C[5](N[5]C[5]Fe)(O[5]C[5])(CC[5]CC)	C(C[5]N[5]O[5])2(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(CC[5]2C)(H)2	C[5](N[5]C[5]Fe)(O[5]C[5])(CC[5]CC){2|C<4>,2|H<1>}	110.2430	0.011	2	110.2430	0.000	2	109.8397	0.351	6	109.8397	0.351	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CCHH)(CH3)	C(CC[5]2C)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC[5]CC)	C(C[5]N[5]O[5])2(CCHH)(CH3)	C(CC[5]2C)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC[5]CC){1|C<4>,3|H<1>}	110.0605	1.341	2	110.0605	1.799	2	109.2437	2.057	6	109.6472	2.007	9	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC[5]CC)	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC[5]CC){1|C<3>,3|H<1>}	108.8353	1.470	4	108.8353	2.162	4	109.2437	2.057	6	109.6472	2.007	9	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C[5]-3:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])2(C[5]C[5]2H)(CH3)	C(CC[5]3)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC[5]2C)	C(C[5]N[5]O[5])2(C[5]C[5]2H)(CH3)	C(CC[5]3)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC[5]2C){2|C<4>,2|H<1>}	109.7675	0.094	2	109.7675	0.009	2	110.4543	1.420	3	109.6472	2.007	9	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C[5]-3:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])2(C[5]C[5]2Ti)(CH3)	C(CC[5]3)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC[5]2C)	C(C[5]N[5]O[5])2(C[5]C[5]2Ti)(CH3)	C(CC[5]3)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC[5]2C){2|C<4>,2|H<1>}	111.8280	0.000	1	111.8280	0.000	1	110.4543	1.420	3	109.6472	2.007	9	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CC[6a]P)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]C[5]Pd)(O[5]C[5])(CC3)	C(C[5]N[5]O[5])(CC[6a]P)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]C[5]Pd)(O[5]C[5])(CC3){1|C<4>,3|H<1>}	109.1225	1.381	2	109.1225	1.907	2	109.1225	1.907	2	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5,5]P[5])(C[5]C[5]N[5])(CH3)2	C(CC[5]2C)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]CC)	C(C[5]C[5,5]P[5])(C[5]C[5]N[5])(CH3)2	C(CC[5]2C)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]CC){1|C<3>,1|H<1>}	108.7835	2.027	2	108.7835	4.110	2	109.2452	1.739	4	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]CC)	C(C[5]C[5]N[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]CC){1|C<3>,1|H<1>}	109.7070	0.503	2	109.7070	0.253	2	109.2452	1.739	4	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CC[6a]HH)(CH3)	C(CC[5]2C)(H)3	C[5](N[5]C[5]Cu)(O[5]C[5])(CC[5]CC)	C(C[5]N[5]O[5])2(CC[6a]HH)(CH3)	C(CC[5]2C)(H)3	C[5](N[5]C[5]Cu)(O[5]C[5])(CC[5]CC){1|C<4>,3|H<1>}	108.0090	0.471	4	108.0090	0.222	4	108.6733	2.270	54	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CC[6a]HH)(CH3)	C(CC[5]2C)(H)3	C[5](N[5]C[5]Fe)(O[5]C[5])(CC[5]CC)	C(C[5]N[5]O[5])2(CC[6a]HH)(CH3)	C(CC[5]2C)(H)3	C[5](N[5]C[5]Fe)(O[5]C[5])(CC[5]CC){2|C<4>,2|H<1>}	106.1485	0.107	2	106.1485	0.011	2	108.6733	2.270	54	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5,6a]Ru)(O[5]C[5,6a])(CC[5]CC)	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5,6a]Ru)(O[5]C[5,6a])(CC[5]CC){2|C<3>}	109.6185	0.695	4	109.6185	0.483	4	108.6733	2.270	54	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5]Cu)(O[5]C[5])(CC[5]CC)	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5]Cu)(O[5]C[5])(CC[5]CC){1|C<3>,3|H<1>}	108.7843	1.599	8	108.4724	2.209	16	108.6733	2.270	54	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5]Cu)(O[5]C[5])(CC[5]CC)	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5]Cu)(O[5]C[5])(CC[5]CC){1|C<4>,3|H<1>}	108.1606	1.398	8	108.4724	2.209	16	108.6733	2.270	54	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]CC)	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]CC){1|C<3>,3|H<1>}	108.5921	1.652	8	108.5684	1.636	20	108.6733	2.270	54	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]CC)	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]CC){1|C<4>,3|H<1>}	108.4250	1.236	8	108.5684	1.636	20	108.6733	2.270	54	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]CC)	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]CC){1|H<1>,3|C<3>}	108.8077	0.544	4	108.5684	1.636	20	108.6733	2.270	54	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5]Pd)(O[5]C[5])(CC[5]CC)	C(C[5]N[5]O[5])2(CH3)2	C(CC[5]2C)(H)3	C[5](N[5]C[5]Pd)(O[5]C[5])(CC[5]CC){1|C<4>,3|H<1>}	109.8278	1.866	8	109.8278	3.481	8	108.6733	2.270	54	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-3:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])2(C[5]C[5]2Ti)(CH3)	C(CC[5]3)(H)3	C[5](N[5]C[5]Ti)(O[5]C[5])(CC[5]2C)	C(C[5]N[5]O[5])2(C[5]C[5]2Ti)(CH3)	C(CC[5]3)(H)3	C[5](N[5]C[5]Ti)(O[5]C[5])(CC[5]2C){2|C<4>,2|H<1>}	108.5570	0.000	1	108.5570	0.000	1	108.5570	0.000	1	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:O-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(OFe2)(CH3)2	C(CC[5]CO)(H)3	C[5](N[5]C[5]Fe)(O[5]C[5])(CCCO)	C(C[5]N[5]O[5])(OFe2)(CH3)2	C(CC[5]CO)(H)3	C[5](N[5]C[5]Fe)(O[5]C[5])(CCCO){2|C<4>,2|H<1>}	109.1185	1.288	2	109.1185	1.658	2	109.7333	7.225	6	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5]-3:O-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(ONiH)(CH3)2	C(CC[5]CO)(H)3	C[5](N[5]C[5]Ni)(O[5]C[5])(CCCO)	C(C[5]N[5]O[5])(ONiH)(CH3)2	C(CC[5]CO)(H)3	C[5](N[5]C[5]Ni)(O[5]C[5])(CCCO){2|C<4>,2|H<1>}	110.0408	3.333	4	110.0408	11.111	4	109.7333	7.225	6	108.8140	2.587	67	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5]-3:N-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(NPdC)(CH3)2	C(CC[5]CN)(H)3	C[5](N[5]N[5]Pd)(C[5]N[5]H)(CCCN)	C(C[5]C[5]N[5])(NPdC)(CH3)2	C(CC[5]CN)(H)3	C[5](N[5]N[5]Pd)(C[5]N[5]H)(CCCN){1|C<3>}	108.4228	0.563	4	108.4228	0.317	4	108.4228	0.317	4	109.3087	2.634	14	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:P[5]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5])(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5])(CC[5a]CC){2|C<3>,2|H<1>,3|C<4>}	110.8435	1.752	4	110.8435	3.068	4	110.8435	3.068	4	109.3087	2.634	14	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](N[5]C[5]Al)(C[5]C[5]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](N[5]C[5]Al)(C[5]C[5]H)(CC[5a]CC){1|C<4>,2|H<1>}	108.8762	1.442	6	108.8762	2.079	6	108.8762	2.079	6	109.3087	2.634	14	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:2:	C[5]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O[5]-2:	C(C[5]N[5]O[5])(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[5](N[5]C[5]Fe)(CC[6a]CC)(O[5]C[5])	C(C[5]N[5]O[5])(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[5](N[5]C[5]Fe)(CC[6a]CC)(O[5]C[5]){2|C<4>,2|H<1>}	106.8460	2.014	2	106.8460	4.056	2	108.0915	7.484	4	108.8899	3.319	86	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:2:	C[5]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O[5]-2:	C(C[5]N[5]O[5])(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[5](N[5]C[5]Pd)(CC[6a]CC)(O[5]C[5])	C(C[5]N[5]O[5])(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[5](N[5]C[5]Pd)(CC[6a]CC)(O[5]C[5]){1|C<4>,3|H<1>}	109.3370	3.492	2	109.3370	12.192	2	108.0915	7.484	4	108.8899	3.319	86	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:2:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:N[5]-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)(CH3)	C(CC[5a]C[5]C)(H)3	C[5](C[5]C[5]H)(CC[5a]CC)(N[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)(CH3)	C(CC[5a]C[5]C)(H)3	C[5](C[5]C[5]H)(CC[5a]CC)(N[5]C[5]){1|C<4>,1|H<1>}	108.5695	0.156	2	108.5695	0.024	2	109.1701	1.082	20	108.8899	3.319	86	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:2:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:N[5]-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5]C[5]H)(CC[5a]CC)(N[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5]C[5]H)(CC[5a]CC)(N[5]C[5]){1|C<3>,1|H<1>}	109.2578	1.467	8	109.2369	1.160	18	109.1701	1.082	20	108.8899	3.319	86	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:2:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:N[5]-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5]C[5]H)(CC[5a]CC)(N[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5]C[5]H)(CC[5a]CC)(N[5]C[5]){1|C<4>,1|H<1>}	109.2202	0.720	10	109.2369	1.160	18	109.1701	1.082	20	108.8899	3.319	86	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:2:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:C[5]-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](N[5]C[5]H)(CC[5a]CC)(C[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](N[5]C[5]H)(CC[5a]CC)(C[5]C[5]){1|C<4>,1|H<1>}	109.3040	0.542	2	109.3040	0.293	2	109.3040	0.293	2	108.8899	3.319	86	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:2:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O[5]-2:	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](N[5]C[5]Cr)(CC[5a]CC)(O[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](N[5]C[5]Cr)(CC[5a]CC)(O[5]C[5]){1|C<4>,3|H<1>}	108.7696	1.481	8	108.7696	2.194	8	108.8359	3.969	60	108.8899	3.319	86	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:2:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O[5]-2:	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](N[5]C[5]Ni)(CC[5a]CC)(O[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](N[5]C[5]Ni)(CC[5a]CC)(O[5]C[5]){1|C<3>,3|H<1>}	107.6544	2.565	12	108.8461	4.290	52	108.8359	3.969	60	108.8899	3.319	86	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:2:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:O[5]-2:	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](N[5]C[5]Ni)(CC[5a]CC)(O[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](N[5]C[5]Ni)(CC[5a]CC)(O[5]C[5]){1|C<4>,3|H<1>}	109.2036	1.785	40	108.8461	4.290	52	108.8359	3.969	60	108.8899	3.319	86	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:P[5]-4:C-4:	C(C[5]C[5,5]P[5])(C[5]C[5]N[5])(CH3)2	C(CC[5]2C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]Rh)(CC[5]CC)	C(C[5]C[5,5]P[5])(C[5]C[5]N[5])(CH3)2	C(CC[5]2C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]Rh)(CC[5]CC){2|C<3>,2|H<1>,3|C<4>}	111.2845	2.658	2	111.2845	7.065	2	111.2845	7.065	2	110.5551	1.992	61	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:P[5]-4:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]Au)(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]Au)(CC[5a]CC){2|C<4>,2|H<1>,4|C<3>}	109.7375	2.674	2	109.7375	7.148	2	110.5303	1.920	59	110.5551	1.992	61	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:P[5]-4:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]Pd)(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]Pd)(CC[5a]CC){2|C<3>,2|H<1>,3|C<4>}	110.2266	1.329	16	110.2477	1.714	24	110.5303	1.920	59	110.5551	1.992	61	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:P[5]-4:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]Pd)(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]Pd)(CC[5a]CC){2|C<4>,2|H<1>,4|C<3>}	110.2901	1.359	8	110.2477	1.714	24	110.5303	1.920	59	110.5551	1.992	61	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:P[5]-4:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]Pt)(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]Pt)(CC[5a]CC){2|C<3>,2|H<1>,3|C<4>}	110.7861	1.419	19	110.7861	2.015	19	110.5303	1.920	59	110.5551	1.992	61	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:P[5]-4:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]Rh)(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]Rh)(CC[5a]CC){2|C<3>,2|H<1>,3|C<4>}	110.6360	1.833	6	110.6360	3.361	6	110.5303	1.920	59	110.5551	1.992	61	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:P[5]-4:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]S)(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]S)(CC[5a]CC){2|C<3>,2|H<1>,3|C<4>}	110.6875	1.140	4	110.8896	0.883	8	110.5303	1.920	59	110.5551	1.992	61	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	3:4:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:P[5]-4:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]S)(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5]S)(CC[5a]CC){2|C<4>,2|H<1>,4|C<3>}	111.0918	0.807	4	110.8896	0.883	8	110.5303	1.920	59	110.5551	1.992	61	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:1:1:1:	4:2:2:	C[5]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C-4:N[5]-2:O[5]-2:	C(C[5]N[5]O[5])(C[6a]N[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[5](CC[6a]CC)(N[5]C[5])(O[5]C[5])	C(C[5]N[5]O[5])(C[6a]N[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[5](CC[6a]CC)(N[5]C[5])(O[5]C[5]){1|C<4>,3|H<1>}	109.3790	0.126	4	109.3790	0.016	4	109.3790	0.016	4	109.3790	0.016	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:4:1:1:	2:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])2(CCHH)(CH3)	C(CC[5]2C)(CHHN)(H)2	C[5](N[5]C[5])(O[5]C[5])(CC[5]CC)	C(C[5]N[5]O[5])2(CCHH)(CH3)	C(CC[5]2C)(CHHN)(H)2	C[5](N[5]C[5])(O[5]C[5])(CC[5]CC){1|C<4>,3|H<1>}	109.3060	0.395	2	109.3060	0.156	2	109.3060	0.156	2	109.3060	0.156	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:4:1:1:	3:2:4:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])2(CCHH)2	C(CC[5]2C)(CH3)(H)2	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]CC)	C(C[5]C[5]N[5])2(CCHH)2	C(CC[5]2C)(CH3)(H)2	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]CC){1|C<3>,1|H<1>}	109.1660	1.257	8	109.1660	1.579	8	109.1660	1.579	8	109.1660	1.579	8	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:3:4:4:	4:4:1:1:	3:4:2:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:N[5]-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)(CH3)	C(CC[5a]C[5]C)(CCHH)(H)2	C[5](C[5]C[5]H)(CC[5a]CC)(N[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)(CH3)	C(CC[5a]C[5]C)(CCHH)(H)2	C[5](C[5]C[5]H)(CC[5a]CC)(N[5]C[5]){1|C<4>,1|H<1>}	110.2855	2.507	2	110.2855	6.284	2	110.2855	6.284	2	110.2855	6.284	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:3:4:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5,6a]-3:N[5]-3:C-4:	C(C[5]C[5,6a]N[5])(CC[5a]C[6a]H)(H)2	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[5]HH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)	C(C[5]C[5,6a]N[5])(CC[5a]C[6a]H)(H)2	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[5]HH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH){1|H<1>,2|C<3>,2|O<1>}	114.8770	0.017	2	114.8770	0.000	2	114.8770	0.000	2	114.8770	0.000	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	2:2:4:	C[5]-3:C-4:F-1:F-1:	C[5]-3:C-4:F-1:F-1:	N[5]-2:S[5]-2:C-4:	C(C[5]N[5]S[5])(CC[5]FF)(F)2	C(C[5]N[5]S[5])(CC[5]FF)(F)2	C[5](N[5]S[5])(S[5]S[5])(CCFF)	C(C[5]N[5]S[5])(CC[5]FF)(F)2	C(C[5]N[5]S[5])(CC[5]FF)(F)2	C[5](N[5]S[5])(S[5]S[5])(CCFF)	111.7130	0.000	1	111.7130	0.000	1	111.7130	0.000	1	112.7061	2.375	7	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	2:2:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	N[5]-2:N[5]-2:C-4:	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5,6])2(CCHH)	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5,6])2(CCHH){2|C<3>}	114.6250	0.000	1	114.6250	0.000	1	113.4210	2.899	2	112.7061	2.375	7	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	2:2:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	N[5]-2:N[5]-2:C-4:	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5,6a])2(CCHH)	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5,6a])2(CCHH){2|C<3>}	112.2170	0.000	1	112.2170	0.000	1	113.4210	2.899	2	112.7061	2.375	7	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	2:2:4:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](N[5]N[5])(O[5]C[5])(CCHH)	C(C[5]N[5]O[5])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](N[5]N[5])(O[5]C[5])(CCHH){1|H<1>,1|S<1>}	112.8407	2.072	3	112.8407	4.293	3	112.8407	4.293	3	112.7061	2.375	7	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	2:2:4:	C[5]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]2)(CC[5]HH)(H)2	C[5](N[5]N[5])(O[5]C[5])(CCHH)	C(C[5]N[5]O[5])(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]2)(CC[5]HH)(H)2	C[5](N[5]N[5])(O[5]C[5])(CCHH){1|H<1>,1|S<1>}	111.8660	0.000	1	111.8660	0.000	1	111.8660	0.000	1	112.7061	2.375	7	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C[5](C[5]C[5]H)(N[5]C[5])(CCHH)	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C[5](C[5]C[5]H)(N[5]C[5])(CCHH){1|H<1>}	112.3740	0.000	1	112.3740	0.000	1	112.3740	0.000	1	112.8283	3.644	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CC[5]HH)(H)2	C(C[5]N[5]O[5])(CC[5]HH)(H)2	C[5](N[5]C[5]Cu)(O[5]C[5])(CCHH)	C(C[5]N[5]O[5])(CC[5]HH)(H)2	C(C[5]N[5]O[5])(CC[5]HH)(H)2	C[5](N[5]C[5]Cu)(O[5]C[5])(CCHH){2|C<4>,2|H<1>}	112.9610	3.869	2	112.9610	14.971	2	112.9610	14.971	2	112.8283	3.644	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCHH)	C(C[5]N[5]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCHH){1|H<1>,1|S<1>,2|C<3>}	113.5235	0.771	2	113.5235	0.595	2	113.5235	0.595	2	112.8283	3.644	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]2)(CC[5]HH)(H)2	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCHH)	C(C[5]N[5]2)(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]2)(CC[5]HH)(H)2	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCHH){1|H<1>,1|S<1>,2|C<3>}	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	112.8283	3.644	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C[5](C[5]N[5]H)(N[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C[5](C[5]N[5]H)(N[5]N[5]C)(CCHH){1|C<4>}	112.3520	0.000	1	112.3520	0.000	1	113.8188	2.533	5	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C[5](C[5]N[5]Ir)(N[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C[5](C[5]N[5]Ir)(N[5]N[5]C)(CCHH){1|C<4>}	114.1855	1.575	4	114.1855	2.480	4	113.8188	2.533	5	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CCHH){2|C<3>}	116.1365	0.070	2	116.1365	0.005	2	114.1775	3.677	28	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCHH){2|C<3>}	114.7335	3.012	2	114.7335	9.070	2	114.1775	3.677	28	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5,6a]H)2(CCHH)	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5,6a]H)2(CCHH){2|C<3>}	112.4485	1.129	11	112.4485	1.274	11	114.1775	3.677	28	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5,6a]Zn)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5,6a]Zn)(N[5]C[5,6a]H)(CCHH){2|C<3>}	115.3980	0.659	5	115.3980	0.434	5	114.1775	3.677	28	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5]Co)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5]Co)(N[5]C[5]H)(CCHH){2|C<3>}	116.4595	1.740	2	116.4595	3.028	2	114.1775	3.677	28	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5]Co)(N[5]N[5]H)(CCHH)	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5]Co)(N[5]N[5]H)(CCHH){1|C<3>}	115.0140	0.000	1	115.0140	0.000	1	114.1775	3.677	28	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5]H)2(CCHH)	C(C[5]N[5]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[5]HH)(H)2	C[5](N[5]C[5]H)2(CCHH){4|H<1>}	114.6746	1.712	5	114.6746	2.933	5	114.1775	3.677	28	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6])(CC[5]HH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6])(CC[5]HH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH){2|H<1>}	110.4565	0.030	2	110.4565	0.001	2	110.4565	0.001	2	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](C[5]B[5,6,6]C[6a])(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](C[5]B[5,6,6]C[6a])(C[5]O[5]O)(CCHH){2|C<3>,2|C<4>}	111.8650	0.000	1	111.8650	0.000	1	113.4823	3.302	6	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](C[5]C[5,6]H)(C[5]C[5]O)(CCHH)	C(C[5]C[5]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](C[5]C[5,6]H)(C[5]C[5]O)(CCHH){1|C<3>,1|O<2>,2|C<4>}	115.7340	0.000	1	115.7340	0.000	1	113.4823	3.302	6	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](C[5]C[5]C)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](C[5]C[5]C)(C[5]C[5]H)(CCHH){1|C<3>,1|C<4>}	112.6115	0.470	2	112.6115	0.221	2	113.4823	3.302	6	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](C[5]C[5]H)(C[5]C[5]O)(CCHH)	C(C[5]C[5]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](C[5]C[5]H)(C[5]C[5]O)(CCHH){1|H<1>,1|O<2>,2|C<4>}	114.0360	2.544	2	114.0360	6.473	2	113.4823	3.302	6	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5,5]C)(CCHH)	C(C[5]C[5]N[5])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5,5]C)(CCHH){2|N<3>,3|C<3>}	109.3200	0.000	1	109.3200	0.000	1	109.3200	0.000	1	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCHH)	C(C[5]C[5,6a]C[5])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCHH){1|H<1>,2|C<3>}	111.3710	0.000	1	111.3710	0.000	1	111.3710	0.000	1	113.6875	4.245	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	3:4:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[5,5]-3:C[5]-4:C-4:	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CCHH)	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CCHH){1|C<3>,1|C<4>,2|O<1>}	112.9770	0.000	1	112.9770	0.000	1	112.9770	0.000	1	112.9770	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C[5](C[5]C[5]CC)(N[5]N[5]Pd)(CCHH)	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C(C[5]C[5]N[5])(CC[5]HH)(H)2	C[5](C[5]C[5]CC)(N[5]N[5]Pd)(CCHH){1|C<4>}	115.6100	3.029	4	115.6100	9.176	4	115.6100	9.176	4	115.6413	6.821	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	B[5]-4:C[5]-3:C-4:	C(C[5]B[5]C[5])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](B[5]C[6a]2C[5])(C[5]P[5]Si)(CCHH)	C(C[5]B[5]C[5])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](B[5]C[6a]2C[5])(C[5]P[5]Si)(CCHH){1|N<2>,6|C<3>}	117.5160	0.000	1	117.5160	0.000	1	117.5160	0.000	1	115.6413	6.821	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](C[5]N[5]CH)(C[5]N[5]C)(CCHH)	C(C[5]C[5]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C[5](C[5]N[5]CH)(C[5]N[5]C)(CCHH){2|C<3>}	113.8920	0.000	1	113.8920	0.000	1	113.8920	0.000	1	115.6413	6.821	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:2:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-2:H-1:	C[5,6a]-3:N[5]-2:C-4:	C(C[5]C[5,6a]N[5])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCHH)	C(C[5]C[5,6a]N[5])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCHH){1|H<1>,2|C<3>,2|O<1>}	113.9090	0.000	1	113.9090	0.000	1	113.9090	0.000	1	113.9090	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:2:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:O-2:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HO)(H)2	C(C[5]N[5]2)(CC[5]HH)(OH)(H)	C[5](N[5]C[5,6a]H)2(CCHH)	C(C[5]N[5]2)(CC[5]HO)(H)2	C(C[5]N[5]2)(CC[5]HH)(OH)(H)	C[5](N[5]C[5,6a]H)2(CCHH){2|C<3>}	112.3120	0.000	1	112.3120	0.000	1	112.3120	0.000	1	112.2473	3.179	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:2:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(OC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)	C(C[5]C[5,6a]C[5])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(OC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH){1|H<1>,2|C<3>,2|C<4>}	112.2150	2.520	2	112.2150	6.351	2	112.2150	6.351	2	112.2473	3.179	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:2:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	C[5](C[5]S[5]HH)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	C[5](C[5]S[5]HH)(C[5]C[5]C)(CCHH){2|H<1>,2|O<1>}	110.8090	0.000	1	110.8090	0.000	1	110.8090	0.000	1	110.8090	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	N[6]-3:C-4:C-3:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH){2|H<1>}	113.4294	2.021	17	113.4294	4.086	17	113.4294	4.086	17	113.4294	4.086	17	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:3:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(NHS)(H)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(NHS)(H)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCHH){1|C<3>,1|O<1>}	114.7930	0.000	1	114.7930	0.000	1	114.7930	0.000	1	114.7930	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:4:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]CH)(H)2	C(C[5]C[5]2)(CC[5]HH)(CCHH)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CC[5]CH)(H)2	C(C[5]C[5]2)(CC[5]HH)(CCHH)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CCHH){1|O<1>}	112.1323	1.023	3	112.1323	1.047	3	112.0530	0.723	4	113.4721	1.868	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:4:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]CH)(H)2	C(C[5]C[5]2)(CC[5]HH)(CCHO)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CC[5]CH)(H)2	C(C[5]C[5]2)(CC[5]HH)(CCHO)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CCHH){1|O<1>}	111.8150	0.000	1	111.8150	0.000	1	112.0530	0.723	4	113.4721	1.868	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	3:4:4:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C-4:O-4:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HO)(H)2	C(C[5]N[5]2)(CC[5]HH)(OMn3)(H)	C[5](N[5]C[5,6a]Mn)(N[5]C[5,6a]C)(CCHH)	C(C[5]N[5]2)(CC[5]HO)(H)2	C(C[5]N[5]2)(CC[5]HH)(OMn3)(H)	C[5](N[5]C[5,6a]Mn)(N[5]C[5,6a]C)(CCHH){2|C<3>}	113.9452	1.172	12	113.9452	1.374	12	113.9452	1.374	12	113.4721	1.868	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	2:2:4:	C[5]-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	N[5]-2:S[5]-2:C-4:	C(C[5]N[5]S[5])(CF3)(F)2	C(CC[5]FF)(F)3	C[5](N[5]S[5])(S[5]S[5])(CCFF)	C(C[5]N[5]S[5])(CF3)(F)2	C(CC[5]FF)(F)3	C[5](N[5]S[5])(S[5]S[5])(CCFF)	113.5600	0.000	1	113.5600	0.000	1	113.5600	0.000	1	113.5600	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	2:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	O[5]-2:C[5]-3:C-4:	C(C[5]C[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](O[5]C[5,5])(C[5]C[5]C)(CCHH)	C(C[5]C[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](O[5]C[5,5])(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>,1|O<1>}	111.2890	0.000	1	111.2890	0.000	1	111.2890	0.000	1	111.2890	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]P[5]C)(N[5]N[5])(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]P[5]C)(N[5]N[5])(CCHH){1|Cr<6>,1|Si<4>}	113.3450	1.619	2	113.3903	1.641	6	113.3903	1.641	6	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]P[5]C)(N[5]N[5])(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]P[5]C)(N[5]N[5])(CCHH){1|Mo<6>,1|Si<4>}	113.3510	1.758	2	113.3903	1.641	6	113.3903	1.641	6	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]P[5]C)(N[5]N[5])(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]P[5]C)(N[5]N[5])(CCHH){1|Si<4>,1|W<6>}	113.4750	1.573	2	113.3903	1.641	6	113.3903	1.641	6	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:O[5]-2:C-4:	C(C[5]C[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]H)(O[5]Ge[5])(CCHH)	C(C[5]C[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]H)(O[5]Ge[5])(CCHH){1|C<4>,1|O<2>,2|H<1>}	114.3250	0.000	1	114.3250	0.000	1	114.3250	0.000	1	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:P[5]-2:C-4:	C(C[5]C[5]P[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(P[5]C[5])(CCHH)	C(C[5]C[5]P[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(P[5]C[5])(CCHH){2|C<4>}	113.4865	0.806	8	113.4865	0.650	8	113.4865	0.650	8	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5,5]-3:N[5]-2:C-4:	C(C[5]N[5,5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5,5]N[5,5]C[5])(N[5]C[5])(CCHH)	C(C[5]N[5,5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5,5]N[5,5]C[5])(N[5]C[5])(CCHH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	113.2940	0.000	1	113.2940	0.000	1	113.2940	0.000	1	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]N)(N[5]C[5])(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]N)(N[5]C[5])(CCHH){1|C<4>,1|H<1>,1|O<1>}	113.9940	0.000	1	113.9940	0.000	1	113.5956	3.727	11	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]N)(N[5]N[5])(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]N)(N[5]N[5])(CCHH){1|C<4>,1|S<1>}	114.3640	1.737	2	113.0334	1.627	8	113.5956	3.727	11	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]N)(N[5]N[5])(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]N)(N[5]N[5])(CCHH){1|H<1>,1|S<1>}	112.5898	0.855	6	113.0334	1.627	8	113.5956	3.727	11	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCHH){1|Mn<6>,3|C<3>}	118.3650	0.000	1	118.3650	0.000	1	113.5956	3.727	11	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[6a]N[5])(N[5]C[5])(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[6a]N[5])(N[5]C[5])(CCHH){1|C<4>,3|C<3>}	112.9260	0.000	1	112.9260	0.000	1	113.5956	3.727	11	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]B[5x3,4,9x5,6,6]C[5])(O[5]N[5])(CCHH)	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]B[5x3,4,9x5,6,6]C[5])(O[5]N[5])(CCHH){1|B<5>,1|C<3>,1|C<4>,1|H<1>,4|B<6>}	109.9790	0.000	1	109.9790	0.000	1	113.0322	18.909	14	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5,5]Pd)(O[5]N[5,5])(CCHH)	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5,5]Pd)(O[5]N[5,5])(CCHH){1|H<1>,2|C<4>}	111.9890	0.000	1	111.9890	0.000	1	113.0322	18.909	14	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5,5]Pt)(O[5]N[5,5])(CCHH)	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5,5]Pt)(O[5]N[5,5])(CCHH){1|C<4>,1|H<1>,1|N<3>}	113.6475	2.546	2	113.2386	2.493	5	113.0322	18.909	14	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5,5]Pt)(O[5]N[5,5])(CCHH)	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5,5]Pt)(O[5]N[5,5])(CCHH){1|O<2>,2|C<4>}	112.9660	1.210	3	113.2386	2.493	5	113.0322	18.909	14	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Cd)(O[5]C[5])(CCHH)	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Cd)(O[5]C[5])(CCHH){4|H<1>}	110.9640	0.000	1	110.9640	0.000	1	113.0322	18.909	14	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Pd)(O[5]N[5])(CCHH)	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Pd)(O[5]N[5])(CCHH){3|C<3>}	106.2520	0.000	1	106.2520	0.000	1	113.0322	18.909	14	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Pt)(O[5]C[5])(CCHH)	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Pt)(O[5]C[5])(CCHH){4|H<1>}	125.1590	0.000	1	125.1590	0.000	1	113.0322	18.909	14	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Pt)(O[5]N[5])(CCHH)	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Pt)(O[5]N[5])(CCHH){1|C<3>}	114.1683	2.337	3	112.9787	9.303	4	113.0322	18.909	14	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Pt)(O[5]N[5])(CCHH)	C(C[5]N[5]O[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Pt)(O[5]N[5])(CCHH){3|C<3>}	109.4100	0.000	1	112.9787	9.303	4	113.0322	18.909	14	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:S[5]-2:C-4:	C(C[5]N[5]S[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]C)(S[5]C[5])(CCHH)	C(C[5]N[5]S[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]C)(S[5]C[5])(CCHH){2|H<1>}	114.2210	0.000	1	114.2210	0.000	1	114.2210	0.000	1	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:O-1:	C[5]-3:S[5]-2:C-4:	C(C[5]C[5]S[5])(CHHO)(H)2	C(CC[5]HH)(H)2(O)	C[5](C[5]N[5]C)(S[5]C[5])(CCHH)	C(C[5]C[5]S[5])(CHHO)(H)2	C(CC[5]HH)(H)2(O)	C[5](C[5]N[5]C)(S[5]C[5])(CCHH){1|C<4>,1|H<1>}	111.5610	0.000	1	111.5610	0.000	1	111.5610	0.000	1	113.3404	7.214	43	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CClHH)(H)2	C(CC[5]HH)(Cl)(H)2	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]C)(CCHH)	C(C[5]C[5]2)(CClHH)(H)2	C(CC[5]HH)(Cl)(H)2	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]C)(CCHH){4|C<3>}	113.0260	0.000	1	113.0260	0.000	1	113.0260	0.000	1	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	B[5]-3:C[5]-3:C-4:	C(C[5]B[5]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](B[5]C[5,5,6]C[6a])(C[5]C[5,5,6]C)(CCHH)	C(C[5]B[5]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](B[5]C[5,5,6]C[6a])(C[5]C[5,5,6]C)(CCHH){2|C<3>,4|C<4>}	112.4280	0.000	1	112.4280	0.000	1	112.4280	0.000	1	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,5a]-3:C[5,6a]-3:C-4:	C(C[5]C[5,5a]C[5,6a])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(CCHH)	C(C[5]C[5,5a]C[5,6a])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	112.0690	0.000	1	112.0690	0.000	1	112.0690	0.000	1	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-3:C[5,6]-3:C-4:	C(C[5]C[5,6]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,6]C[5,6]C[6])2(CCHH)	C(C[5]C[5,6]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,6]C[5,6]C[6])2(CCHH){2|O<1>,4|C<3>}	111.2240	0.000	1	111.2240	0.000	1	111.2240	0.000	1	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-3:C[5]-3:C-4:	C(C[5]C[5,6]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,6]C[5,6]P[6])(C[5]P[5]C)(CCHH)	C(C[5]C[5,6]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,6]C[5,6]P[6])(C[5]P[5]C)(CCHH){1|C<4>,1|S<1>,2|C<3>}	113.1410	0.000	1	113.1410	0.000	1	113.1410	0.000	1	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCHH)	C(C[5]C[5,6a]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCHH){1|O<2>,2|H<1>,4|C<3>}	112.7485	0.589	2	112.7485	0.347	2	112.7485	0.347	2	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5,5]C[6a])(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5,5]C[6a])(C[5]C[5]H)(CCHH){5|C<3>}	111.7823	0.593	3	111.7823	0.352	3	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5,6a]C)(C[5]N[5,6a]O)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5,6a]C)(C[5]N[5,6a]O)(CCHH){1|B<3>,1|C<3>}	113.0430	0.000	1	113.5070	0.431	2	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5,6a]C)(C[5]N[5,6a]O)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5,6a]C)(C[5]N[5,6a]O)(CCHH){2|C<3>}	113.9710	0.000	1	113.5070	0.431	2	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(CCHH){4|C<3>}	113.6330	0.000	1	113.6330	0.000	1	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH){1|C<3>}	112.7848	1.498	86	112.7587	2.076	100	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH){1|C<4>}	114.2065	0.168	2	112.7587	2.076	100	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH){1|Co<4>,1|O<1>}	111.7860	0.000	1	112.7587	2.076	100	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH){1|Cu<4>,1|O<1>}	112.2925	0.467	4	112.7587	2.076	100	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH){1|Ni<4>,1|O<1>}	112.5885	1.434	4	112.7587	2.076	100	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH){1|Pd<4>,1|O<1>}	111.8585	0.347	2	112.7587	2.076	100	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH){1|Ti<9>,1|H<1>}	112.9380	0.000	1	112.7587	2.076	100	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH){1|C<3>,1|H<1>}	112.1657	0.376	3	111.8717	0.816	25	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH){1|C<3>,2|H<1>}	113.1370	0.000	1	111.8717	0.816	25	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH){1|Co<4>,1|C<3>}	111.2770	0.000	1	111.8717	0.816	25	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH){1|Cu<4>,1|C<3>}	111.7295	1.375	4	111.8717	0.816	25	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH){1|H<1>,1|O<1>}	111.8618	0.813	8	111.8717	0.816	25	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH){1|Ni<4>,1|C<3>}	111.7347	0.595	4	111.8717	0.816	25	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH){1|Pd<4>,1|C<3>}	112.6710	1.430	2	111.8717	0.816	25	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH){3|H<1>}	110.8940	0.576	2	111.8717	0.816	25	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]P[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]P[5]C)(CCHH){1|C<3>,1|C<4>,1|W<6>}	113.1270	1.254	2	113.4273	0.802	10	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]P[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)(C[5]P[5]C)(CCHH){1|C<4>}	113.5024	0.880	8	113.4273	0.802	10	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)2(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	112.5550	1.056	2	114.5493	1.404	34	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)2(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]C)2(CCHH){2|C<4>}	114.6739	1.089	32	114.5493	1.404	34	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]N[5])(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]N[5])(C[5]C[5]C)(CCHH){1|N<2>,2|C<3>}	112.8707	0.740	3	112.8707	0.547	3	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5a]N[5])(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5a]N[5])(C[5]C[5]C)(CCHH){1|N<3>,2|C<3>}	112.2247	1.127	7	112.2247	1.269	7	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5a]N[5])(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5a]N[5])(C[5]C[5]H)(CCHH){1|N<3>,2|C<3>}	114.2650	0.000	1	114.2650	0.000	1	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[6a]N[5])(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[6a]N[5])(C[5]C[5]C)(CCHH){1|N<2>,2|C<3>}	113.0229	1.412	12	113.0016	1.858	14	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[6a]N[5])(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[6a]N[5])(C[5]C[5]C)(CCHH){3|C<3>}	112.8740	1.481	2	113.0016	1.858	14	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]N[5]C)2(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]N[5]C)2(CCHH){1|Ni<6>,1|B<4>}	112.9617	0.210	3	113.2350	0.321	6	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]N[5]C)2(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]N[5]C)2(CCHH){1|Sm<6>,1|B<4>}	113.5083	0.730	3	113.2350	0.321	6	112.9975	2.180	206	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCHH){1|Sr<6>,1|C<4>}	114.0107	0.638	6	114.0107	0.407	6	113.4829	1.032	14	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CCHH){1|Ru<9>,1|C<4>}	111.6190	0.000	1	111.6190	0.000	1	113.4829	1.032	14	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]Se)(N[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]Se)(N[5]N[5]H)(CCHH){1|C<4>,1|H<1>}	112.6320	0.737	2	112.6320	0.543	2	113.4829	1.032	14	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]N[5]C)(N[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]N[5]C)(N[5]C[5]C)(CCHH){1|Ni<4>,1|C<4>}	114.4490	0.269	2	114.4490	0.072	2	113.4829	1.032	14	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]N[5]C)(N[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]N[5]C)(N[5]C[5]H)(CCHH){1|Zn<4>,1|C<3>}	112.7015	1.043	2	112.7015	1.088	2	113.4829	1.032	14	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]N[5]Pd)(N[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]N[5]Pd)(N[5]N[5]C)(CCHH){1|C<4>}	113.5130	0.000	1	113.5130	0.000	1	113.4829	1.032	14	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5,5]-3:N[5]-3:C-4:	C(C[5]N[5,5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5,5]N[5,5]C[5])(N[5]C[5]Pt)(CCHH)	C(C[5]N[5,5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5,5]N[5,5]C[5])(N[5]C[5]Pt)(CCHH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	112.2840	0.000	1	112.2840	0.000	1	112.2840	0.000	1	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Zn)(C[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Zn)(C[5]N[5]C)(CCHH){1|C<3>,1|H<1>}	114.0655	0.095	2	114.0655	0.009	2	113.4355	0.753	13	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]N[5]Co)(C[5]P[5]C)(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]N[5]Co)(C[5]P[5]C)(CCHH){1|Si<4>}	113.4910	1.952	2	113.4910	3.809	2	113.4355	0.753	13	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]N[5]Ni)(C[5]P[5]C)(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]N[5]Ni)(C[5]P[5]C)(CCHH){1|H<1>}	112.4355	0.890	2	112.4355	0.793	2	113.4355	0.753	13	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]N[5]Ru)(C[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]N[5]Ru)(C[5]C[5]H)(CCHH){1|C<3>,1|C<4>}	112.6950	0.000	1	112.6950	0.000	1	113.4355	0.753	13	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]N[5]Sr)(C[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]N[5]Sr)(C[5]C[5]H)(CCHH){1|B<4>,1|C<4>}	113.6637	0.390	6	113.6637	0.152	6	113.4355	0.753	13	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CCHH){2|C<3>}	115.1670	0.000	1	115.1670	0.000	1	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5,6a]C)2(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5,6a]C)2(CCHH){2|C<3>}	112.8760	0.000	1	112.8760	0.000	1	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]C)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]C)(N[5]C[5]H)(CCHH){1|C<4>,1|H<1>}	113.6620	0.000	1	114.0485	1.288	4	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]C)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]C)(N[5]C[5]H)(CCHH){2|H<1>}	114.1773	1.353	3	114.0485	1.288	4	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]C)2(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]C)2(CCHH){2|H<1>}	113.2260	0.857	2	113.2260	0.734	2	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Cd)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Cd)(N[5]C[5]H)(CCHH){2|C<3>}	114.9610	0.000	1	114.9610	0.000	1	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Co)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Co)(N[5]C[5]H)(CCHH){2|C<3>}	112.2225	0.002	2	112.2225	0.000	2	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Cu)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Cu)(N[5]C[5]H)(CCHH){1|C<4>,1|H<1>}	113.0900	1.475	2	113.0900	2.176	2	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Fe)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Fe)(N[5]C[5]H)(CCHH){2|C<3>}	115.1870	0.000	1	115.1870	0.000	1	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]H)2(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]H)2(CCHH){1|C<3>,1|H<1>}	112.2190	0.000	1	112.9258	1.584	5	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]H)2(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]H)2(CCHH){2|C<3>}	115.0220	0.000	1	112.9258	1.584	5	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]H)2(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]H)2(CCHH){2|H<1>}	112.4627	0.632	3	112.9258	1.584	5	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Mn)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Mn)(N[5]C[5]H)(CCHH){2|C<3>}	115.0310	0.000	1	113.8509	5.150	7	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Mn)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[5]Mn)(N[5]C[5]H)(CCHH){2|C<4>}	113.6542	2.420	6	113.8509	5.150	7	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[6a]C[5])(N[5]N[5]Cu)(CCHH)	C(C[5]N[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](N[5]C[6a]C[5])(N[5]N[5]Cu)(CCHH){1|Cu<5>,3|C<3>}	115.0355	0.508	2	115.0355	0.258	2	113.6828	2.358	28	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	Si[5]-3:C[5]-3:C-4:	C(C[5]Si[5]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](Si[5]Si[5]Si)(C[5]Si[5]C)(CCHH)	C(C[5]Si[5]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](Si[5]Si[5]Si)(C[5]Si[5]C)(CCHH){2|Si<4>,1|C<4>}	111.3000	0.000	1	111.3000	0.000	1	111.3000	0.000	1	113.0926	2.073	270	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:4:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-3:C[5,6]-4:C-4:	C(C[5]C[5,5]C[5,6])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,5]C[5,6a]N[5,5])(C[5,6]C[5,6]C[6]H)(CCHH)	C(C[5]C[5,5]C[5,6])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,5]C[5,6a]N[5,5])(C[5,6]C[5,6]C[6]H)(CCHH){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	114.5560	0.000	1	114.5560	0.000	1	114.5560	0.000	1	114.2755	0.157	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	3:4:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-4:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[6a]C[5])(C[5]C[5]CC)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[6a]C[5])(C[5]C[5]CC)(CCHH){2|C<3>,4|H<1>}	113.9950	0.000	1	113.9950	0.000	1	113.9950	0.000	1	114.2755	0.157	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-4:N[5]-2:C-4:	C(C[5]C[5,5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5])(CCHH)	C(C[5]C[5,5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5])(CCHH){1|H<1>,1|O<1>,2|C<4>}	114.8400	0.000	1	114.8400	0.000	1	114.3315	0.517	2	114.3315	0.517	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-4:N[5]-2:C-4:	C(C[5]C[5,5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,5]C[5]2O[5])(N[5]N[5])(CCHH)	C(C[5]C[5,5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,5]C[5]2O[5])(N[5]N[5])(CCHH){1|H<1>,1|O<1>,4|C<3>}	113.8230	0.000	1	113.8230	0.000	1	114.3315	0.517	2	114.3315	0.517	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5]-3:C-4:	C(C[5]C[5,5,6]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,5,6]C[5,5,6]2C)(C[5]B[5]C)(CCHH)	C(C[5]C[5,5,6]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,5,6]C[5,5,6]2C)(C[5]B[5]C)(CCHH){1|B<3>,2|C<3>,3|C<4>}	112.1200	0.000	1	112.1200	0.000	1	112.1200	0.000	1	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:	C(C[5]C[5,5]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[6a]C[5])(CCHH)	C(C[5]C[5,5]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[6a]C[5])(CCHH){1|C<4>,6|C<3>}	113.3030	0.571	2	113.3030	0.326	2	113.3030	0.326	2	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:	C(C[5]C[5,6]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,6]C[5,6]C[5]C[6])(N[5]N[5]H)(CCHH)	C(C[5]C[5,6]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5,6]C[5,6]C[5]C[6])(N[5]N[5]H)(CCHH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	114.7160	0.000	1	114.7160	0.000	1	114.7160	0.000	1	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]H)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]H)(CCHH){2|C<3>}	114.2560	0.000	1	114.2560	0.000	1	114.0320	2.672	10	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>,1|O<1>}	112.9050	0.000	1	113.9257	3.055	3	114.0320	2.672	10	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH){1|C<4>,1|H<1>,1|O<1>}	112.9280	0.000	1	113.9257	3.055	3	114.0320	2.672	10	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH){1|O<1>,2|C<4>}	115.9440	0.000	1	113.9257	3.055	3	114.0320	2.672	10	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>,1|O<1>}	110.8400	0.000	1	110.8400	0.000	1	114.0320	2.672	10	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]H)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]H)(CCHH){1|S<4>,2|H<1>}	115.6140	0.253	2	115.6140	0.064	2	114.0320	2.672	10	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CCHH){2|C<3>,2|C<4>}	114.3225	1.488	2	114.3225	2.216	2	114.0320	2.672	10	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]N[5]CH)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]N[5]CH)(C[5]C[5]H)(CCHH){1|S<4>,2|H<1>}	113.5740	0.000	1	113.5740	0.000	1	114.0320	2.672	10	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)	C(C[5]C[5]N[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH){1|H<1>,3|C<4>}	113.2960	0.000	1	113.2960	0.000	1	113.2960	0.000	1	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	P[5]-4:C[5]-3:C-4:	C(C[5]C[5]P[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](P[5]C[5,6]CS)(C[5]C[5,6]C)(CCHH)	C(C[5]C[5]P[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](P[5]C[5,6]CS)(C[5]C[5,6]C)(CCHH){1|C<3>,1|P<2>}	113.4950	0.000	1	113.4950	0.000	1	113.6050	0.956	3	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	P[5]-4:C[5]-3:C-4:	C(C[5]C[5]P[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](P[5]C[5]CW)(C[5]C[5]C)(CCHH)	C(C[5]C[5]P[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](P[5]C[5]CW)(C[5]C[5]C)(CCHH){2|C<4>}	113.6600	1.376	2	113.6600	1.893	2	113.6050	0.956	3	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	S[5]-4:C[5]-3:C-4:	C(C[5]C[5]S[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CCHH)	C(C[5]C[5]S[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CCHH){2|C<3>}	112.9020	0.110	2	112.9020	0.012	2	112.9020	0.012	2	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	Si[5]-4:C[5]-3:C-4:	C(C[5]Si[5]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](Si[5]Si[5]SiC)(C[5]Si[5]C)(CCHH)	C(C[5]Si[5]C[5])(CH3)(H)2	C(CC[5]HH)(H)3	C[5](Si[5]Si[5]SiC)(C[5]Si[5]C)(CCHH){2|Si<4>}	114.7830	0.000	1	114.7830	0.000	1	114.7830	0.000	1	113.7362	1.693	21	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:1:1:	2:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CC)(H)2	C[5](N[5]C[5])(O[5]C[5])(CCHH)	C(C[5]N[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CC)(H)2	C[5](N[5]C[5])(O[5]C[5])(CCHH){4|H<1>}	113.3780	0.000	1	113.3780	0.000	1	113.3780	0.000	1	113.3780	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5]-3:S[5]-2:C-4:	C(C[5]C[5]S[5])(CHHO)(H)2	C(CC[5]HH)(OC)(H)2	C[5](C[5]N[5,5]C)(S[5]C[5,5])(CCHH)	C(C[5]C[5]S[5])(CHHO)(H)2	C(CC[5]HH)(OC)(H)2	C[5](C[5]N[5,5]C)(S[5]C[5,5])(CCHH){1|H<1>,2|C<4>}	113.4540	0.000	1	113.4540	0.000	1	112.3716	2.517	16	112.3716	2.517	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5]-3:S[5]-2:C-4:	C(C[5]C[5]S[5])(CHHO)(H)2	C(CC[5]HH)(OH)(H)2	C[5](C[5]N[5]C)(S[5]C[5])(CCHH)	C(C[5]C[5]S[5])(CHHO)(H)2	C(CC[5]HH)(OH)(H)2	C[5](C[5]N[5]C)(S[5]C[5])(CCHH){1|C<4>,1|H<1>}	111.9977	1.751	9	111.9565	2.900	11	112.3716	2.517	16	112.3716	2.517	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5]-3:S[5]-2:C-4:	C(C[5]C[5]S[5])(CHHO)(H)2	C(CC[5]HH)(OH)(H)2	C[5](C[5]N[5]C)(S[5]C[5])(CCHH)	C(C[5]C[5]S[5])(CHHO)(H)2	C(CC[5]HH)(OH)(H)2	C[5](C[5]N[5]C)(S[5]C[5])(CCHH){1|Re<6>,1|H<1>}	113.2520	0.000	1	111.9565	2.900	11	112.3716	2.517	16	112.3716	2.517	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5]-3:S[5]-2:C-4:	C(C[5]C[5]S[5])(CHHO)(H)2	C(CC[5]HH)(OH)(H)2	C[5](C[5]N[5]C)(S[5]C[5])(CCHH)	C(C[5]C[5]S[5])(CHHO)(H)2	C(CC[5]HH)(OH)(H)2	C[5](C[5]N[5]C)(S[5]C[5])(CCHH){2|C<4>}	110.2910	0.000	1	111.9565	2.900	11	112.3716	2.517	16	112.3716	2.517	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5]-3:S[5]-2:C-4:	C(C[5]C[5]S[5])(CHHO)(H)2	C(CC[5]HH)(OP)(H)2	C[5](C[5]N[5]C)(S[5]C[5])(CCHH)	C(C[5]C[5]S[5])(CHHO)(H)2	C(CC[5]HH)(OP)(H)2	C[5](C[5]N[5]C)(S[5]C[5])(CCHH){1|C<4>,1|H<1>}	113.2422	0.941	4	113.2422	0.885	4	112.3716	2.517	16	112.3716	2.517	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CHHN)(H)2	C(CC[5]HH)(NC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCHH)	C(C[5]C[5,6a]C[5])(CHHN)(H)2	C(CC[5]HH)(NC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCHH){2|C<3>,3|H<1>}	113.6885	0.572	2	113.6885	0.327	2	113.5797	0.199	3	112.7560	2.171	7	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CHHN)(H)2	C(CC[5]HH)(NS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCHH)	C(C[5]C[5,6a]C[5])(CHHN)(H)2	C(CC[5]HH)(NS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCHH){2|C<3>,3|H<1>}	113.3620	0.000	1	113.3620	0.000	1	113.5797	0.199	3	112.7560	2.171	7	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CHHO)(H)2	C(CC[5]HH)(OSi)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(CCHH)	C(C[5]C[5,6a]C[5])(CHHO)(H)2	C(CC[5]HH)(OSi)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(CCHH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	111.4720	0.000	1	111.4720	0.000	1	111.4720	0.000	1	112.7560	2.171	7	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CHHO)(H)2	C(CC[5]HH)(OC)(H)2	C[5](C[5]C[5]O)(C[5]O[5]N)(CCHH)	C(C[5]C[5]2)(CHHO)(H)2	C(CC[5]HH)(OC)(H)2	C[5](C[5]C[5]O)(C[5]O[5]N)(CCHH){2|H<1>}	111.9790	0.000	1	111.9790	0.000	1	111.2490	1.066	2	112.7560	2.171	7	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CHHO)(H)2	C(CC[5]HH)(OH)(H)2	C[5](C[5]C[5,5]H)(C[5]O[5]N)(CCHH)	C(C[5]C[5]2)(CHHO)(H)2	C(CC[5]HH)(OH)(H)2	C[5](C[5]C[5,5]H)(C[5]O[5]N)(CCHH){1|C<4>,1|O<2>}	110.5190	0.000	1	110.5190	0.000	1	111.2490	1.066	2	112.7560	2.171	7	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CHHO)(H)2	C(CC[5]HH)(OH)(H)2	C[5](C[5]N[5]Pd)(N[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CHHO)(H)2	C(CC[5]HH)(OH)(H)2	C[5](C[5]N[5]Pd)(N[5]N[5]C)(CCHH){1|C<3>}	114.5830	0.000	1	114.5830	0.000	1	114.5830	0.000	1	112.7560	2.171	7	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CHHO)(H)2	C(CC[5]HH)(OC)(H)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6a])(CCHH)	C(C[5]C[5]2)(CHHO)(H)2	C(CC[5]HH)(OC)(H)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6a])(CCHH){6|C<3>}	114.2850	0.000	1	114.2850	0.000	1	114.2850	0.000	1	114.2850	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:2:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-2:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CCHN)(H)2	C(CC[5]HH)(NP[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCHH)	C(C[5]C[5,6a]C[5])(CCHN)(H)2	C(CC[5]HH)(NP[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCHH){1|H<1>,2|C<3>}	112.5500	0.000	1	112.5500	0.000	1	112.5500	0.000	1	112.5500	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NCC)(H)2	C[5](N[5]N[5]C)(N[5]C[5])(CCHH)	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NCC)(H)2	C[5](N[5]N[5]C)(N[5]C[5])(CCHH){2|C<3>}	114.2850	0.000	1	114.2850	0.000	1	114.2850	0.000	1	114.2850	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH){1|C<4>,1|H<1>}	114.1810	0.920	3	114.1810	0.846	3	113.5522	1.684	5	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(COO)(H)2	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(COO)(H)2	C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH){1|H<1>,1|O<1>}	113.6280	0.000	1	113.6280	0.000	1	113.5522	1.684	5	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(COO)(H)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(COO)(H)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CCHH){1|C<3>,1|H<1>}	111.5900	0.000	1	111.5900	0.000	1	113.5522	1.684	5	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(COO)(H)2	C[5](N[5]C[5,6a]H)2(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(COO)(H)2	C[5](N[5]C[5,6a]H)2(CCHH){2|C<3>}	114.2170	0.351	2	114.2170	0.123	2	114.2170	0.123	2	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CHHN)(H)2	C(CC[5]HH)(NCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCHH)	C(C[5]C[5,6a]C[5])(CHHN)(H)2	C(CC[5]HH)(NCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCHH){1|H<1>,2|C<3>}	114.3670	0.000	1	114.3670	0.000	1	115.0065	0.818	2	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CHHN)(H)2	C(CC[5]HH)(NCH)(H)2	C[5](C[5,6a]C[5,6a]2)(C[5]N[5]H)(CCHH)	C(C[5]C[5,6a]C[5])(CHHN)(H)2	C(CC[5]HH)(NCH)(H)2	C[5](C[5,6a]C[5,6a]2)(C[5]N[5]H)(CCHH){1|C<4>,2|C<3>}	115.6460	0.000	1	115.6460	0.000	1	115.0065	0.818	2	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCC)(H)2	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCC)(H)2	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH){2|C<3>,2|H<1>}	114.3290	0.000	1	114.3290	0.000	1	112.6732	1.550	4	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCH)(H)2	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCH)(H)2	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH){1|Cu<5>,1|H<1>}	111.5770	0.000	1	112.1213	0.497	3	112.6732	1.550	4	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCH)(H)2	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCH)(H)2	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH){2|H<1>}	112.3935	0.742	2	112.1213	0.497	3	112.6732	1.550	4	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCuC)(H)2	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCuC)(H)2	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH){1|C<3>,1|H<1>}	113.5590	0.000	1	114.2950	1.083	2	113.4167	1.926	31	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCuC)(H)2	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCuC)(H)2	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH){2|H<1>}	115.0310	0.000	1	114.2950	1.083	2	113.4167	1.926	31	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NFeC)(H)2	C[5](N[5]C[5]Fe)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NFeC)(H)2	C[5](N[5]C[5]Fe)(C[5]N[5]H)(CCHH){2|H<1>}	113.2585	1.299	25	113.2585	1.688	25	113.4167	1.926	31	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NMnC)(H)2	C[5](N[5]C[5]Mn)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NMnC)(H)2	C[5](N[5]C[5]Mn)(C[5]N[5]H)(CCHH){2|H<1>}	114.9660	0.000	1	114.9660	0.000	1	113.4167	1.926	31	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NNiC)(H)2	C[5](N[5]C[5]Ni)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NNiC)(H)2	C[5](N[5]C[5]Ni)(C[5]N[5]H)(CCHH){2|H<1>}	112.2515	0.151	2	112.2515	0.023	2	113.4167	1.926	31	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NReC)(H)2	C[5](N[5]C[5]Re)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NReC)(H)2	C[5](N[5]C[5]Re)(C[5]N[5]H)(CCHH){2|H<1>}	116.3960	0.000	1	116.3960	0.000	1	113.4167	1.926	31	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NCuC)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]C)(CCHH)	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NCuC)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]C)(CCHH){2|C<3>}	112.4840	0.000	1	112.4840	0.000	1	113.5326	3.757	7	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NCuC)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NCuC)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCHH){2|C<3>}	113.2270	1.893	5	113.2270	3.585	5	113.5326	3.757	7	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NZnC)(H)2	C[5](N[5]C[5,6a]Zn)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NZnC)(H)2	C[5](N[5]C[5,6a]Zn)(N[5]C[5,6a]H)(CCHH){2|C<3>}	116.1090	0.000	1	116.1090	0.000	1	113.5326	3.757	7	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:P-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CHHP)(H)2	C(CC[5]HH)(PC[6a]2)(H)2	C[5](C[5]C[5]H)2(CCHH)	C(C[5]C[5]2)(CHHP)(H)2	C(CC[5]HH)(PC[6a]2)(H)2	C[5](C[5]C[5]H)2(CCHH){2|H<1>}	115.6450	0.000	1	115.6450	0.000	1	115.6450	0.000	1	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CHHS)(H)2	C(CC[5]HH)(SNiC)(H)2	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CHHS)(H)2	C(CC[5]HH)(SNiC)(H)2	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]H)(CCHH){2|C<3>}	113.8773	1.091	3	113.8773	1.191	3	113.8380	0.708	7	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CHHS)(H)2	C(CC[5]HH)(SRuC)(H)2	C[5](N[5]C[5,6a]Ru)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CHHS)(H)2	C(CC[5]HH)(SRuC)(H)2	C[5](N[5]C[5,6a]Ru)(N[5]C[5,6a]H)(CCHH){2|C<3>}	113.8085	0.787	4	113.8085	0.620	4	113.8380	0.708	7	113.5603	1.907	59	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCC)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCC)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH){2|H<1>}	112.0810	2.933	2	112.0810	8.603	2	112.0810	8.603	2	113.4546	4.845	5	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:P-3:H-1:H-1:	B[5]-4:C[5]-3:C-4:	C(C[5]B[5]C[5])(CHHP)(H)2	C(CC[5]HH)(PC[6a]2)(H)2	C[5](B[5]C[6a]2C[5])(C[5]P[5]Si)(CCHH)	C(C[5]B[5]C[5])(CHHP)(H)2	C(CC[5]HH)(PC[6a]2)(H)2	C[5](B[5]C[6a]2C[5])(C[5]P[5]Si)(CCHH){1|N<2>,6|C<3>}	112.7660	0.000	1	112.7660	0.000	1	112.7660	0.000	1	113.4546	4.845	5	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CHHS)(H)2	C(CC[5]HH)(SZnC)(H)2	C[5](C[5]C[5]ZnC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CHHS)(H)2	C(CC[5]HH)(SZnC)(H)2	C[5](C[5]C[5]ZnC)(C[5]C[5]C)(CCHH){2|C<4>}	115.1725	0.793	2	115.1725	0.628	2	115.1725	0.628	2	113.4546	4.845	5	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:2:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:N-2:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(COO)(NC)(H)	C[5](C[5]N[5]H)(N[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(COO)(NC)(H)	C[5](C[5]N[5]H)(N[5]C[5]C)(CCHH){1|Ir<8>,1|C<4>}	113.3880	0.000	1	113.3880	0.000	1	113.3880	0.000	1	111.9703	2.045	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:2:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHO)(H)2	C(CC[5]HH)(CCH)(OC)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CCHO)(H)2	C(CC[5]HH)(CCH)(OC)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH){1|C<3>,1|H<1>}	110.5280	0.000	1	110.5280	0.000	1	110.5280	0.000	1	111.9703	2.045	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:2:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHO)(H)2	C(CC[5]HH)(COO)(OH)(H)	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHO)(H)2	C(CC[5]HH)(COO)(OH)(H)	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH){2|H<1>}	111.9950	0.000	1	111.9950	0.000	1	111.9950	0.000	1	111.9703	2.045	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(COO)(NCH)(H)	C[5](C[5]N[5]H)(N[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(COO)(NCH)(H)	C[5](C[5]N[5]H)(N[5]C[5]C)(CCHH){1|C<4>,1|H<1>}	110.8500	0.000	1	110.8500	0.000	1	113.6777	6.440	6	114.1538	3.730	13	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(COO)(NCH)(H)	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(COO)(NCH)(H)	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH){2|H<1>}	112.6850	0.922	3	112.6850	0.850	3	113.6777	6.440	6	114.1538	3.730	13	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(COO)(NHH)(H)	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(COO)(NHH)(H)	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH){2|H<1>}	117.7410	0.000	1	117.7410	0.000	1	113.6777	6.440	6	114.1538	3.730	13	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(COO)(NHS)(H)	C[5](C[5]S[5]H)(N[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(COO)(NHS)(H)	C[5](C[5]S[5]H)(N[5]C[5]C)(CCHH){1|H<1>}	115.4200	0.000	1	115.4200	0.000	1	113.6777	6.440	6	114.1538	3.730	13	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NCuC)(CNO)(H)	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NCuC)(CNO)(H)	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH){2|H<1>}	115.8860	0.000	1	115.8860	0.000	1	114.8232	2.210	5	114.1538	3.730	13	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NCuC)(COO)(H)	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NCuC)(COO)(H)	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH){2|H<1>}	115.2420	0.331	2	115.2420	0.110	2	114.8232	2.210	5	114.1538	3.730	13	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NFeC)(COO)(H)	C[5](N[5]C[5]Fe)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NFeC)(COO)(H)	C[5](N[5]C[5]Fe)(C[5]N[5]H)(CCHH){1|H<1>}	115.5230	0.000	1	115.5230	0.000	1	114.8232	2.210	5	114.1538	3.730	13	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NNiC)(CNO)(H)	C[5](N[5]C[5]Ni)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NNiC)(CNO)(H)	C[5](N[5]C[5]Ni)(C[5]N[5]H)(CCHH){2|H<1>}	112.2230	0.000	1	112.2230	0.000	1	114.8232	2.210	5	114.1538	3.730	13	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:O-3:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHO)(H)2	C(CC[5]HH)(OCoH)(COO)(H)	C[5](N[5]C[5]Co)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHO)(H)2	C(CC[5]HH)(OCoH)(COO)(H)	C[5](N[5]C[5]Co)(C[5]N[5]H)(CCHH){2|H<1>}	113.8620	0.000	1	113.8620	0.000	1	113.9090	0.004	2	114.1538	3.730	13	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:O-3:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHO)(H)2	C(CC[5]HH)(ONiH)(COO)(H)	C[5](N[5]C[5]Ni)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHO)(H)2	C(CC[5]HH)(ONiH)(COO)(H)	C[5](N[5]C[5]Ni)(C[5]N[5]H)(CCHH){2|H<1>}	113.9560	0.000	1	113.9560	0.000	1	113.9090	0.004	2	114.1538	3.730	13	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	N[5]-2:N[5]-2:C-4:	C(C[5]N[5]2)(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	C[5](N[5]S[5])2(CCFF)	C(C[5]N[5]2)(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	C[5](N[5]S[5])2(CCFF)	111.0540	0.000	1	111.0540	0.000	1	111.0540	0.000	1	113.6210	3.288	15	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	N[5]-2:S[5]-2:C-4:	C(C[5]N[5]S[5])(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	C[5](N[5]S[5])(S[5]S[5])(CCFF)	C(C[5]N[5]S[5])(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	C[5](N[5]S[5])(S[5]S[5])(CCFF)	111.0080	0.000	1	111.0080	0.000	1	111.0080	0.000	1	113.6210	3.288	15	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-2:S[5]-2:C-4:	C(C[5]C[5]S[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5,5a])(S[5]C[5,5a])(CCHH)	C(C[5]C[5]S[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5,5a])(S[5]C[5,5a])(CCHH){1|C<3>,1|S<2>}	114.5480	1.720	4	114.5480	2.960	4	114.5480	2.960	4	113.6210	3.288	15	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-2:N[5]-2:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]N[5])2(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]N[5])2(CCHH)	113.3840	0.000	1	113.3840	0.000	1	113.3840	0.000	1	113.6210	3.288	15	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5])(O[5]C[5])(CCHH)	C(C[5]N[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5])(O[5]C[5])(CCHH){1|C<3>,1|C<4>,2|H<1>}	113.8390	1.519	3	113.8180	1.541	4	113.2275	1.809	6	113.6210	3.288	15	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5])(O[5]C[5])(CCHH)	C(C[5]N[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5])(O[5]C[5])(CCHH){4|H<1>}	113.7550	0.000	1	113.8180	1.541	4	113.2275	1.809	6	113.6210	3.288	15	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CHHO)(H)2	C[5](N[5]N[5])(O[5]C[5])(CCHH)	C(C[5]N[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CHHO)(H)2	C[5](N[5]N[5])(O[5]C[5])(CCHH){1|H<1>,1|S<1>}	112.0465	0.489	2	112.0465	0.239	2	113.2275	1.809	6	113.6210	3.288	15	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-2:S[5]-2:C-4:	C(C[5]N[5]S[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]N[5])(S[5]C[5])(CCHH)	C(C[5]N[5]S[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]N[5])(S[5]C[5])(CCHH){1|Zn<4>,1|N<3>}	115.6560	1.410	2	115.6560	1.988	2	115.6560	1.988	2	113.6210	3.288	15	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	2:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	O[5]-2:N[5]-3:C-4:	C(C[5]N[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](O[5]Ge[5,5])(N[5]C[5]C)(CCHH)	C(C[5]N[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](O[5]Ge[5,5])(N[5]C[5]C)(CCHH){1|Cl<1>,1|C<4>,1|O<2>,2|H<1>}	113.3435	0.009	2	113.3435	0.000	2	113.3435	0.000	2	113.3435	0.000	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:Se[5]-2:C-4:	C(C[5]C[5,6a]Se[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(Se[5]C[5])(CCHH)	C(C[5]C[5,6a]Se[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(Se[5]C[5])(CCHH){1|C<4>,3|C<3>}	116.0120	1.227	4	116.0120	1.505	4	116.0120	1.505	4	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]H)(N[5]N[5])(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]H)(N[5]N[5])(CCHH){1|Pd<4>,1|C<4>}	113.4510	0.000	1	113.4510	0.000	1	113.4510	0.000	1	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:	C(C[5]C[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]H)(O[5]N[5])(CCHH)	C(C[5]C[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]H)(O[5]N[5])(CCHH){1|Ir<6>,1|C<3>}	112.4250	1.377	2	112.4250	1.897	2	112.8913	1.601	3	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:	C(C[5]C[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CCHN)(H)2	C[5](C[5]C[5,5]C)(O[5]C[5,5])(CCHH)	C(C[5]C[5]O[5])(CCHH)(H)2	C(CC[5]HH)(CCHN)(H)2	C[5](C[5]C[5,5]C)(O[5]C[5,5])(CCHH){2|C<4>,2|H<1>}	113.8240	0.000	1	113.8240	0.000	1	112.8913	1.601	3	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:S[5]-2:C-4:	C(C[5]C[5]S[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]C)(S[5]C[5])(CCHH)	C(C[5]C[5]S[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]C)(S[5]C[5])(CCHH){1|H<1>,1|N<3>}	115.2880	0.000	1	115.2880	0.000	1	115.2880	0.000	1	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:Se[5]-2:C-4:	C(C[5]Se[5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[3]N[5])(Se[5]N[5])(CCHH)	C(C[5]Se[5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[3]N[5])(Se[5]N[5])(CCHH){1|H<1>,2|C<4>}	112.1780	0.000	1	112.1780	0.000	1	114.6886	5.688	7	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:Se[5]-2:C-4:	C(C[5]Se[5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5,6a]H)(Se[5]C[5,6a])(CCHH)	C(C[5]Se[5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5,6a]H)(Se[5]C[5,6a])(CCHH){2|C<3>}	115.6150	0.659	2	115.6150	0.434	2	114.6886	5.688	7	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:Se[5]-2:C-4:	C(C[5]Se[5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]N[5])(Se[5]N[5])(CCHH)	C(C[5]Se[5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]N[5])(Se[5]N[5])(CCHH){1|C<3>,1|N<2>}	114.5760	4.955	2	114.5760	24.556	2	114.6886	5.688	7	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:Se[5]-2:C-4:	C(C[5]Se[5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]C)(Se[5]N[5])(CCHH)	C(C[5]Se[5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]C)(Se[5]N[5])(CCHH){1|C<4>}	115.1300	0.839	2	115.1300	0.703	2	114.6886	5.688	7	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]N[5]C)(N[5]N[5])(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]N[5]C)(N[5]N[5])(CCHH){1|O<1>}	112.8990	0.000	1	112.8990	0.000	1	113.1738	3.556	10	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(CCHH){1|H<1>,1|S<1>}	112.9592	1.152	4	112.9592	1.328	4	113.1738	3.556	10	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CHHO)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CHHO)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(CCHH){1|H<1>,1|S<1>}	112.6745	0.715	2	112.6745	0.511	2	113.1738	3.556	10	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]C[5]Fe)(N[5]N[5])(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]C[5]Fe)(N[5]N[5])(CCHH){1|C<3>,1|H<1>}	109.7840	0.000	1	109.7840	0.000	1	113.1738	3.556	10	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]N[5]Cu)(N[5]C[5])(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]N[5]Cu)(N[5]C[5])(CCHH){1|Cu<5>,1|C<3>}	115.9345	0.141	2	115.9345	0.020	2	113.1738	3.556	10	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NH3)(H)2	C[5](C[5]N[5]H)(N[5]C[5])(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NH3)(H)2	C[5](C[5]N[5]H)(N[5]C[5])(CCHH){1|H<1>}	111.4755	0.729	2	111.4755	0.531	2	111.4755	0.531	2	113.8918	4.400	28	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C-4:	C(C[5]C[5,6a]C[5,6])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6]C[5,6]S[6])(CCHH)	C(C[5]C[5,6a]C[5,6])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6]C[5,6]S[6])(CCHH){5|C<3>}	113.4160	0.494	2	113.4160	0.244	2	114.1727	2.186	4	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C-4:	C(C[5]C[5,6a]C[5,6])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6]C[5,6]Se[6])(CCHH)	C(C[5]C[5,6a]C[5,6])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6]C[5,6]Se[6])(CCHH){5|C<3>}	114.9295	2.006	2	114.9295	4.024	2	114.1727	2.186	4	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:	C(C[5]C[5,6a]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])2(CCHH)	C(C[5]C[5,6a]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])2(CCHH){6|C<3>}	114.2180	0.000	1	114.2180	0.000	1	114.2180	0.000	1	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)	C(C[5]C[5,6a]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH){1|H<1>,1|O<1>,2|C<3>}	116.4420	0.000	1	116.4420	0.000	1	113.9774	3.770	5	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]Si[5])(CCHH)	C(C[5]C[5,6a]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]Si[5])(CCHH){1|Cl<1>,1|C<4>,1|H<1>,4|C<3>}	113.1010	0.000	1	113.1010	0.000	1	113.9774	3.770	5	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CCHH)	C(C[5]C[5,6a]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CCHH){1|H<1>,1|O<1>,3|C<3>}	111.2700	0.000	1	111.2700	0.000	1	113.9774	3.770	5	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CCHH)(H)2	C(CC[5]HH)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCHH)	C(C[5]C[5,6a]C[5])(CCHH)(H)2	C(CC[5]HH)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCHH){2|C<3>,3|H<1>}	114.1620	0.000	1	114.1620	0.000	1	113.9774	3.770	5	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CCHH)(H)2	C(CC[5]HH)(CHHO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]H)(CCHH)	C(C[5]C[5,6a]C[5])(CCHH)(H)2	C(CC[5]HH)(CHHO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]H)(CCHH){1|H<1>,2|C<3>,2|C<4>}	114.9120	0.000	1	114.9120	0.000	1	113.9774	3.770	5	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:	C(C[5]C[5,6a]N[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5,6a]C[5,6a]N[6a])(N[5]N[5]H)(CCHH)	C(C[5]C[5,6a]N[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5,6a]C[5,6a]N[6a])(N[5]N[5]H)(CCHH){1|C<4>,2|C<3>}	112.6500	0.000	1	112.6500	0.000	1	112.6500	0.000	1	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCCH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCCH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH){1|C<4>,1|H<1>}	111.5933	1.212	3	111.5933	1.470	3	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5,6]N)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5,6]N)(C[5]C[5]H)(CCHH){3|C<3>}	113.4360	0.000	1	113.4360	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCHH){2|C<3>}	117.5590	0.000	1	117.5590	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]C)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]C)(CCHH){4|C<3>}	115.1730	0.000	1	115.1730	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CCHH){1|O<1>,2|C<4>}	109.8950	0.000	1	109.8950	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH){1|C<4>,1|H<1>}	111.3530	0.000	1	111.3530	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]I)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]I)(C[5]O[5]O)(CCHH){1|C<3>,1|H<1>}	112.9400	0.000	1	112.9400	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]Si)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]Si)(C[5]C[5]C)(CCHH){1|H<1>,1|O<1>,1|O<2>}	114.0210	0.000	1	114.0210	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5a]S[5])(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5a]S[5])(C[5]C[5]C)(CCHH){1|S<2>,2|C<3>,2|O<1>}	114.5025	1.015	2	114.5025	1.030	2	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]C)2(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]C)2(CCHH){1|Mo<6>,1|B<4>}	113.7023	1.284	6	113.7023	1.650	6	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]Se[5]H)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]Se[5]H)(C[5]C[5]H)(CCHH){1|C<3>}	112.9915	0.982	2	112.9915	0.965	2	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHS)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHS)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH){1|C<4>,1|H<1>}	109.7740	0.000	1	109.7740	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CC[6]HO)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CC[6]HO)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH){1|C<4>,1|H<1>}	110.1660	0.000	1	110.1660	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CF3)(H)2	C[5](C[5]C[5]C)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CF3)(H)2	C[5](C[5]C[5]C)(C[5]C[5]H)(CCHH){3|H<1>}	113.1610	0.577	2	113.1610	0.333	2	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[4,5]C)(C[5]C[4,5]O)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[4,5]C)(C[5]C[4,5]O)(CCHH){4|C<4>}	113.3685	0.555	2	113.3685	0.308	2	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[5,5]C)2(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[5,5]C)2(CCHH){2|C<3>,2|C<4>}	114.1546	0.567	8	114.1546	0.321	8	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[5]2)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[5]2)(C[5]O[5]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	113.5393	1.190	6	113.5393	1.416	6	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[5]Br)(C[5]N[5]C)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[5]Br)(C[5]N[5]C)(CCHH){1|C<3>}	113.1730	0.000	1	113.1730	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[5]C)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[5]C)(C[5]C[5]H)(CCHH){1|C<3>,2|H<1>}	112.3060	0.000	1	112.3060	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[6a]C[5])(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[6a]C[5])(C[5]O[5]O)(CCHH){1|H<1>,3|C<3>}	112.6370	0.000	1	112.6370	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CHHN)(H)2	C[5](C[5]C[5]C)2(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CHHN)(H)2	C[5](C[5]C[5]C)2(CCHH){1|O<1>,2|H<1>}	116.4160	0.000	1	116.4160	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]HH)(H)2	C[5](C[5]C[6a]N[5])(C[5]C[5]N)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]HH)(H)2	C[5](C[5]C[6a]N[5])(C[5]C[5]N)(CCHH){1|N<2>,2|C<3>}	113.7420	0.000	1	113.7420	0.000	1	113.3801	2.573	45	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]C)(N[5]C[5]O)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]C)(N[5]C[5]O)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	111.2100	0.593	2	111.2100	0.351	2	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]H)(N[5]O[5]S)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]H)(N[5]O[5]S)(CCHH){2|C<3>}	112.7360	0.000	1	112.7360	0.000	1	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5a]S[5])(N[5]C[5]Re)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5a]S[5])(N[5]C[5]Re)(CCHH){1|S<2>,2|C<3>}	113.0525	0.757	2	113.0525	0.574	2	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]H)(N[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]H)(N[5]C[5]C)(CCHH){1|C<4>,1|H<1>}	115.2407	0.605	4	115.2407	0.366	4	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]H)(N[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]H)(N[5]N[5]C)(CCHH){1|C<3>}	111.3370	0.000	1	111.3370	0.000	1	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]Ni)(N[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]Ni)(N[5]N[5]C)(CCHH){1|C<3>}	114.4427	0.521	3	114.4427	0.271	3	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]Pd)(N[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]Pd)(N[5]N[5]C)(CCHH){1|C<3>}	112.7320	0.692	2	112.4853	0.422	3	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]Pd)(N[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]N[5]Pd)(N[5]N[5]C)(CCHH){1|C<4>}	111.9920	0.000	1	112.4853	0.422	3	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]O[5]C)(N[5]C[5]O)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]O[5]C)(N[5]C[5]O)(CCHH){1|C<3>,1|C<4>}	112.4630	0.000	1	112.4630	0.000	1	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]S[5]Br)(N[5]C[5]Re)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]S[5]Br)(N[5]C[5]Re)(CCHH){1|C<3>}	113.6905	0.104	2	113.6905	0.011	2	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]Se[5]C)(N[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]Se[5]C)(N[5]N[5]C)(CCHH)	112.8683	1.601	3	112.8683	2.562	3	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH){1|C<4>,1|H<1>}	111.6630	0.000	1	111.6630	0.000	1	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CHHO)(H)2	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CHHO)(H)2	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH){2|H<1>}	112.0880	0.000	1	112.0880	0.000	1	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CN[5]HH)(H)2	C[5](C[5]N[5]Pd)(N[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CN[5]HH)(H)2	C[5](C[5]N[5]Pd)(N[5]N[5]C)(CCHH){1|C<3>}	116.2720	0.000	1	116.2720	0.000	1	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](C[5]N[5]H)(N[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](C[5]N[5]H)(N[5]N[5]C)(CCHH){1|C<4>}	112.0445	1.457	2	112.0445	2.124	2	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](C[5]N[5]Rh)(N[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](C[5]N[5]Rh)(N[5]N[5]C)(CCHH){1|C<3>}	114.1365	1.634	6	114.1365	2.669	6	113.3856	2.490	33	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6]O)(C[5]C[5]O)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6]O)(C[5]C[5]O)(CCHH){1|C<4>,1|O<2>,2|C<3>}	113.2230	0.000	1	112.0655	2.680	2	112.5405	5.418	11	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6]O)(C[5]C[5]O)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6]O)(C[5]C[5]O)(CCHH){2|C<3>,2|C<4>}	110.9080	0.000	1	112.0655	2.680	2	112.5405	5.418	11	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6]O)(C[5]O[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6]O)(C[5]O[5]C)(CCHH){1|C<4>,1|O<2>}	112.8170	0.611	2	112.3950	0.364	4	112.5405	5.418	11	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6]O)(C[5]O[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6]O)(C[5]O[5]C)(CCHH){2|C<4>}	111.9730	0.088	2	112.3950	0.364	4	112.5405	5.418	11	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5]Re)(C[5]S[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5]Re)(C[5]S[5]H)(CCHH){1|C<3>}	112.3940	5.333	2	112.3940	28.441	2	112.5405	5.418	11	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(CCHH){1|Ir<4>,3|C<3>}	114.9630	0.727	2	114.9630	0.528	2	112.5405	5.418	11	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5,5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5,5]C)(CCHH){2|N<3>,3|C<3>}	109.5200	0.000	1	109.5200	0.000	1	112.5405	5.418	11	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6]H)2(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6]H)2(CCHH){2|C<4>,2|H<1>}	114.0845	0.476	2	114.0845	0.226	2	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6a]Ag)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6a]Ag)(N[5]C[5,6a]H)(CCHH){2|C<3>}	115.0187	1.958	3	115.0187	3.833	3	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CCHH){2|C<3>}	112.8345	1.186	4	112.8345	1.406	4	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6a]H)2(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6a]H)2(CCHH){2|C<3>}	114.1684	1.151	18	114.1684	1.325	18	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6a]Re)(N[5]C[5,6a]C)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5,6a]Re)(N[5]C[5,6a]C)(CCHH){2|C<3>}	110.4725	0.923	2	110.4725	0.852	2	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(CCHH){1|C<3>,1|H<1>}	115.8890	0.000	1	111.7796	7.718	5	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(CCHH){1|C<4>,1|H<1>}	110.7523	1.804	4	111.7796	7.718	5	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5]C)2(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5]C)2(CCHH){4|H<1>}	112.2580	0.000	1	112.2580	0.000	1	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5]Co)(N[5]N[5]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5]Co)(N[5]N[5]H)(CCHH){1|C<3>}	111.8800	1.322	4	111.8800	1.747	4	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5]Ni)(N[5]N[5]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](N[5]C[5]Ni)(N[5]N[5]H)(CCHH){1|C<3>}	113.7965	1.249	2	113.7965	1.561	2	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]C[5]Co)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]C[5]Co)(N[5]C[5]H)(CCHH){2|C<3>}	113.6557	0.498	3	113.6557	0.248	3	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]C[5]Fe)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]C[5]Fe)(N[5]C[5]H)(CCHH){2|C<3>}	113.8420	0.646	2	113.8420	0.418	2	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]C[5]H)2(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]C[5]H)2(CCHH){2|H<1>}	112.2440	0.000	1	112.2440	0.000	1	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]C[5]Mn)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]C[5]Mn)(N[5]C[5]H)(CCHH){2|C<3>}	112.6970	0.000	1	112.6970	0.000	1	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]N[5]Cd)(N[5]C[5]N)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]N[5]Cd)(N[5]C[5]N)(CCHH){1|Cd<5>,1|C<4>}	113.3375	0.395	2	113.0675	0.428	4	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]N[5]Cd)(N[5]C[5]N)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](N[5]N[5]Cd)(N[5]C[5]N)(CCHH){1|Cd<6>,1|C<4>}	112.7975	0.914	2	113.0675	0.428	4	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]C[5,6a]H)2(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]C[5,6a]H)2(CCHH){2|C<3>}	116.0270	0.727	2	116.0270	0.528	2	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]C[5]Ca)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]C[5]Ca)(N[5]C[5]H)(CCHH){2|C<3>}	113.2635	0.616	2	113.2635	0.379	2	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]C[5]Cu)(N[5]N[5]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]C[5]Cu)(N[5]N[5]H)(CCHH){1|C<3>}	111.1485	0.182	2	111.1485	0.033	2	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]C[5]Fe)(N[5]N[5]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]C[5]Fe)(N[5]N[5]H)(CCHH){1|C<3>}	108.4950	0.000	1	108.4950	0.000	1	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]C[5]Mn)(N[5]C[5]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5]HH)2(H)2	C[5](N[5]C[5]Mn)(N[5]C[5]H)(CCHH){2|C<3>}	113.3610	0.000	1	113.3610	0.000	1	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5a]HH)(CC[5]HH)(H)2	C[5](N[5]C[5,6]H)2(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5a]HH)(CC[5]HH)(H)2	C[5](N[5]C[5,6]H)2(CCHH){1|C<2>,1|C<3>}	113.5990	0.000	1	113.5990	0.000	1	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5a]HH)(CC[5]HH)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5a]HH)(CC[5]HH)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCHH){2|C<3>}	111.7970	0.000	1	111.7970	0.000	1	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5a]HH)(CC[5]HH)(H)2	C[5](N[5]C[5,6a]H)2(CCHH)	C(C[5]N[5]2)(CCHH)(H)2	C(CC[5a]HH)(CC[5]HH)(H)2	C[5](N[5]C[5,6a]H)2(CCHH){2|C<3>}	113.3160	0.000	1	113.3160	0.000	1	113.2399	3.065	63	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NH3)(H)2	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NH3)(H)2	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH){2|H<1>}	111.3719	0.958	8	111.3719	0.918	8	111.3719	0.918	8	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCuCC)(H)2	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCuCC)(H)2	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH){1|C<3>,1|H<1>}	114.0273	2.322	3	113.5404	1.561	11	113.4172	1.392	13	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCuCC)(H)2	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCuCC)(H)2	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH){1|Cu<5>,1|H<1>}	113.3577	0.742	8	113.5404	1.561	11	113.4172	1.392	13	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCuHH)(H)2	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CHHN)(H)2	C(CC[5]HH)(NCuHH)(H)2	C[5](N[5]C[5]Cu)(C[5]N[5]H)(CCHH){2|H<1>}	112.7395	0.117	2	112.7395	0.014	2	113.4172	1.392	13	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NCoHH)(H)2	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NCoHH)(H)2	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CCHH){2|C<3>}	116.2800	0.744	2	116.2800	0.553	2	114.0564	4.504	5	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NCuHH)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NCuHH)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCHH){2|C<3>}	112.9160	0.000	1	112.9160	0.000	1	114.0564	4.504	5	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NH3)(H)2	C[5](N[5]C[5]H)2(CCHH)	C(C[5]N[5]2)(CHHN)(H)2	C(CC[5]HH)(NH3)(H)2	C[5](N[5]C[5]H)2(CCHH){2|H<1>}	112.4030	0.898	2	112.4030	0.806	2	114.0564	4.504	5	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:P-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CHHP)(H)2	C(CC[5]HH)(PO3)(H)2	C[5](N[5]C[5]H)(N[5]C[5]O)(CCHH)	C(C[5]N[5]2)(CHHP)(H)2	C(CC[5]HH)(PO3)(H)2	C[5](N[5]C[5]H)(N[5]C[5]O)(CCHH){1|C<3>,1|C<4>}	111.1977	1.402	3	111.1977	1.965	3	111.1977	1.965	3	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	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[5](C[5]C[5]H)(C[5]O[5]O)(CCHH)	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[5](C[5]C[5]H)(C[5]O[5]O)(CCHH){1|C<4>,1|H<1>}	114.9630	0.000	1	114.9630	0.000	1	114.9630	0.000	1	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5,5]-3:C[5]-3:C-4:	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]O)(CCHH)	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]O)(CCHH){3|H<1>,4|C<4>}	115.4430	0.000	1	115.4430	0.000	1	115.4430	0.000	1	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHH){2|H<1>}	116.2730	0.000	1	116.2730	0.000	1	116.2730	0.000	1	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[5,6]-3:C[5,6]-3:C-4:	C(C[5]C[5,6]2)(CHHP)(H)2	C(PC[6a]2Cu)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6]C[6])2(CCHH)	C(C[5]C[5,6]2)(CHHP)(H)2	C(PC[6a]2Cu)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6]C[6])2(CCHH){2|C<3>,2|H<1>,2|N<3>}	110.5720	0.912	3	110.5720	0.831	3	110.2553	0.695	6	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[5,6]-3:C[5,6]-3:C-4:	C(C[5]C[5,6]2)(CHHP)(H)2	C(PC[6a]2Ru)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6]C[6])2(CCHH)	C(C[5]C[5,6]2)(CHHP)(H)2	C(PC[6a]2Ru)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6]C[6])2(CCHH){2|C<3>,2|H<1>,2|N<3>}	109.9387	0.779	3	109.9387	0.606	3	110.2553	0.695	6	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CHHP)(H)2	C(PC[6a]2B)(CC[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCHH)	C(C[5]C[5,6a]C[5])(CHHP)(H)2	C(PC[6a]2B)(CC[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCHH){2|C<3>,3|H<1>}	115.7220	0.000	1	115.7220	0.000	1	115.7220	0.000	1	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CHHP)(H)2	C(PC[6a]2Pd)(CC[5]HH)(H)2	C[5](N[5]N[5]Pd)(C[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CHHP)(H)2	C(PC[6a]2Pd)(CC[5]HH)(H)2	C[5](N[5]N[5]Pd)(C[5]C[5]H)(CCHH){1|C<4>,1|H<1>}	114.2740	0.167	2	114.2740	0.028	2	114.2740	0.028	2	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CHHP)(H)2	C(PC[6a]2Rh)(CC[5]HH)(H)2	C[5](N[5]C[5]Rh)(N[5]C[5]C)(CCHH)	C(C[5]N[5]2)(CHHP)(H)2	C(PC[6a]2Rh)(CC[5]HH)(H)2	C[5](N[5]C[5]Rh)(N[5]C[5]C)(CCHH){2|H<1>}	116.6435	0.698	2	116.6435	0.487	2	116.6435	0.487	2	113.2251	3.260	206	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:4:4:	C[5]-3:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:	C(C[5]C[5]2)(CCHH)(F)2	C(CC[5]FF)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]O[5]CO)(CCFF)	C(C[5]C[5]2)(CCHH)(F)2	C(CC[5]FF)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]O[5]CO)(CCFF){1|O<2>,3|C<3>}	120.4500	0.167	2	120.4500	0.028	2	120.4500	0.028	2	115.9105	9.345	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:4:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]O[5]CH)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]O[5]CH)(CCHH){1|O<1>,2|C<3>}	114.7870	0.000	1	114.7870	0.000	1	114.7870	0.000	1	115.9105	9.345	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:4:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:Si[5]-4:C-4:	C(C[5]Si[5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(Si[5]C[5]CC)(CCHH)	C(C[5]Si[5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(Si[5]C[5]CC)(CCHH){1|Si<4>,3|C<3>}	112.9970	0.000	1	112.9970	0.000	1	112.9970	0.000	1	115.9105	9.345	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:4:4:	C[5]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-3:C[5]-4:C-4:	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(CCHH)	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(CCHH){1|C<3>,3|C<4>,3|H<1>}	115.4320	0.000	1	115.4320	0.000	1	115.4320	0.000	1	115.9105	9.345	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:4:4:	C[5]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:	C(C[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCHH)	C(C[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCHH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	109.5350	0.000	1	109.5350	0.000	1	109.5350	0.000	1	115.9105	9.345	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:4:4:	C[5]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5,5]-3:C[5]-4:C-4:	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5,6]C[5,5])(C[5]C[5]HH)(CCHH)	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5,6]C[5,5])(C[5]C[5]HH)(CCHH){3|H<1>,4|C<4>}	116.3695	0.721	2	116.3695	0.519	2	116.2728	0.232	5	115.9105	9.345	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:4:4:	C[5]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5,5]-3:C[5]-4:C-4:	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(CCHH)	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(CCHH){1|C<3>,3|C<4>,3|H<1>}	116.0730	0.000	1	116.0730	0.000	1	116.2728	0.232	5	115.9105	9.345	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	3:4:4:	C[5]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5,5]-3:C[5]-4:C-4:	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,6,6]C[5,5])(C[5]C[5]HH)(CCHH)	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,6,6]C[5,5])(C[5]C[5]HH)(CCHH){3|H<1>,4|C<4>}	116.2760	0.591	2	116.2760	0.349	2	116.2728	0.232	5	115.9105	9.345	11	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:N[5]-2:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5,5])(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5,5])(CCHH){1|H<1>,3|C<3>}	113.2170	0.000	1	113.2170	0.000	1	113.2170	0.000	1	113.2170	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[4,5]-4:C[5]-3:C-4:	C(C[5]C[4,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(CCHH)	C(C[5]C[4,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[4,5]C[4,5]2C)(C[5]C[5]C)(CCHH){1|C<3>,1|O<1>,3|C<4>}	117.4740	0.351	2	117.4740	0.123	2	117.4740	0.123	2	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:	C(C[5]C[5,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]N[5])(C[5]C[5]C)(CCHH)	C(C[5]C[5,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]N[5])(C[5]C[5]C)(CCHH){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	113.6747	0.510	3	111.6240	3.803	7	113.3556	6.534	26	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:	C(C[5]C[5,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]N[5])(C[5]C[5]C)(CCHH)	C(C[5]C[5,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]N[5])(C[5]C[5]C)(CCHH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	110.0860	0.270	4	111.6240	3.803	7	113.3556	6.534	26	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:	C(C[5]C[5,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(CCHH)	C(C[5]C[5,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(CCHH){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	108.1410	0.000	1	108.1410	0.000	1	113.3556	6.534	26	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:	C(C[5]C[5,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(CCHH)	C(C[5]C[5,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(CCHH){2|C<3>,3|C<4>}	114.1972	2.210	16	114.1972	4.883	16	113.3556	6.534	26	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:	C(C[5]C[5,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]H)(CCHH)	C(C[5]C[5,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]H)(CCHH){1|C<4>,1|O<1>,1|O<2>,4|C<3>}	115.6620	0.000	1	115.6620	0.000	1	113.3556	6.534	26	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:	C(C[5]C[5,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]C[6a]C[5])(CCHH)	C(C[5]C[5,5]C[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]C[6a]C[5])(CCHH){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	114.9190	0.000	1	114.9190	0.000	1	113.3556	6.534	26	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6,6]-4:C[5]-3:C-4:	C(C[5]C[5,6,6]C[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]H)(CCHH)	C(C[5]C[5,6,6]C[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]H)(CCHH){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	114.4870	0.000	1	114.4870	0.000	1	114.4870	0.000	1	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:	C(C[5]C[5,6]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6]C[5x3,6x5,20x6]C[6]2)(C[5]C[5x3,6x5,20x6]H)(CCHH)	C(C[5]C[5,6]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6]C[5x3,6x5,20x6]C[6]2)(C[5]C[5x3,6x5,20x6]H)(CCHH){2|C<3>,2|H<1>,6|B<6>}	116.1180	0.593	2	116.1180	0.351	2	115.3343	2.018	3	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:	C(C[5]C[5,6]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(CCHH)	C(C[5]C[5,6]C[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(CCHH){1|C<3>,2|C<4>,2|H<1>}	113.7670	0.000	1	113.7670	0.000	1	115.3343	2.018	3	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCCO)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CCCO)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH){1|O<1>}	115.8080	0.000	1	115.8080	0.000	1	114.6330	1.856	6	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CC[6]HH)(H)2	C[5](C[5]C[5]C[6]O)(C[5]C[5]Si)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CC[6]HH)(H)2	C[5](C[5]C[5]C[6]O)(C[5]C[5]Si)(CCHH){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	116.5520	0.000	1	116.5520	0.000	1	114.6330	1.856	6	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCHH){4|H<1>}	114.4900	0.020	2	114.4900	0.000	2	114.6330	1.856	6	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCHH){1|C<3>,1|H<1>,1|S<4>}	112.8860	0.000	1	112.8860	0.000	1	114.6330	1.856	6	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CHHO)(H)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]Br)(CCHH)	C(C[5]C[5]2)(CCHH)(H)2	C(CC[5]HH)(CHHO)(H)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]Br)(CCHH){4|C<3>}	113.5720	0.000	1	113.5720	0.000	1	114.6330	1.856	6	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]O[5]O)(CCHH)	C(C[5]C[5]N[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]O[5]O)(CCHH){1|C<3>,1|H<1>}	114.0018	1.534	4	114.0018	2.352	4	114.0018	2.352	4	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	P[5]-4:C[5]-3:C-4:	C(C[5]C[5]P[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]C)(CCHH)	C(C[5]C[5]P[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]C)(CCHH){4|C<3>}	116.6510	0.000	1	116.6510	0.000	1	115.2980	4.724	3	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	P[5]-4:C[5]-3:C-4:	C(C[5]C[5]P[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](P[5]C[6a]2C[5])(C[5]B[5]H)(CCHH)	C(C[5]C[5]P[5])(CCHH)(H)2	C(CC[5]HH)(CH3)(H)2	C[5](P[5]C[6a]2C[5])(C[5]B[5]H)(CCHH){7|C<3>}	114.6215	2.589	2	114.6215	6.701	2	115.2980	4.724	3	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	S[5]-4:C[5]-3:C-4:	C(C[5]C[5]S[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](S[5]C[5]OO)(C[5]C[5]H)(CCHH)	C(C[5]C[5]S[5])(CCHH)(H)2	C(CC[5]HH)(CCHH)(H)2	C[5](S[5]C[5]OO)(C[5]C[5]H)(CCHH){1|C<4>,1|H<1>}	113.8520	0.129	2	113.8520	0.017	2	113.8520	0.017	2	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CHHN)(H)2	C(CC[5]HH)(NZnCC)(H)2	C[5](C[5]C[5]ZnC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CHHN)(H)2	C(CC[5]HH)(NZnCC)(H)2	C[5](C[5]C[5]ZnC)(C[5]C[5]C)(CCHH){2|C<4>}	114.2884	0.965	9	114.2884	0.931	9	114.2884	0.931	9	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]H)(CCHH)	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]H)(CCHH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	112.4460	0.000	1	112.4460	0.000	1	112.9958	0.170	4	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]H)(CCHH)	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]H)(CCHH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	113.1790	0.231	3	113.1790	0.053	3	112.9958	0.170	4	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH){4|H<1>}	116.1755	0.286	2	116.1755	0.082	2	114.4181	1.685	7	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CC[5]HH)(H)2	C[5](C[5]C[5]FeH)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CC[5]HH)(H)2	C[5](C[5]C[5]FeH)(C[5]C[5]H)(CCHH){2|H<1>}	113.4920	0.000	1	113.4920	0.000	1	114.4181	1.685	7	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CC[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CC[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH){2|H<1>}	113.2035	0.153	2	113.2035	0.024	2	114.4181	1.685	7	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5]2Ru)(CC[5]HH)(H)2	C[5](C[5]C[5]RuH)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5]2Ru)(CC[5]HH)(H)2	C[5](C[5]C[5]RuH)(C[5]C[5]H)(CCHH){2|H<1>}	114.3385	0.062	2	114.3385	0.004	2	114.4181	1.685	7	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	C[5](C[5]O[5]HO)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	C[5](C[5]O[5]HO)(C[5]C[5]H)(CCHH){1|O<1>}	112.0050	0.000	1	112.0050	0.000	1	111.8227	4.773	6	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(CC[5]HH)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(CC[5]HH)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]H)(CCHH){1|O<1>}	112.0820	2.251	2	112.0820	5.069	2	111.8227	4.773	6	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(CC[5]HH)(H)2	C[5](C[5]O[5]HO)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(CC[5]HH)(H)2	C[5](C[5]O[5]HO)(C[5]C[5]H)(CCHH){1|O<1>}	110.5620	0.000	1	110.5620	0.000	1	111.8227	4.773	6	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]O)(CC[5]HH)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]O)(CC[5]HH)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]H)(CCHH){1|O<1>}	109.1970	0.000	1	109.1970	0.000	1	111.8227	4.773	6	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCHH){1|O<2>,3|H<1>}	115.0080	0.000	1	115.0080	0.000	1	111.8227	4.773	6	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	B[5]-4:C[5]-3:C-4:	C(C[5]B[5]C[5])(CHHP)(H)2	C(PC[6a]2O)(CC[5]HH)(H)2	C[5](B[5]C[6a]2N[5])(C[5]P[5]Si)(CCHH)	C(C[5]B[5]C[5])(CHHP)(H)2	C(PC[6a]2O)(CC[5]HH)(H)2	C[5](B[5]C[6a]2N[5])(C[5]P[5]Si)(CCHH){1|O<1>,6|C<3>}	112.5565	2.505	2	111.7995	2.886	4	111.7995	2.886	4	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	B[5]-4:C[5]-3:C-4:	C(C[5]B[5]C[5])(CHHP)(H)2	C(PC[6a]2O)(CC[5]HH)(H)2	C[5](B[5]C[6a]2N[5])(C[5]P[5]Si)(CCHH)	C(C[5]B[5]C[5])(CHHP)(H)2	C(PC[6a]2O)(CC[5]HH)(H)2	C[5](B[5]C[6a]2N[5])(C[5]P[5]Si)(CCHH){1|O<2>,6|C<3>}	111.0425	0.298	2	111.7995	2.886	4	111.7995	2.886	4	113.7627	4.492	77	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:2:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CCHO)(H)2	C(CC[5]HH)(CH3)(OH)(H)	C[5](N[5]C[5]C)(N[5]C[5])(CCHH)	C(C[5]N[5]2)(CCHO)(H)2	C(CC[5]HH)(CH3)(OH)(H)	C[5](N[5]C[5]C)(N[5]C[5])(CCHH){1|C<3>,1|O<1>}	113.8743	0.074	3	113.8743	0.006	3	113.8743	0.006	3	113.8743	0.006	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:2:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHO)(H)2	C(CC[5]CH)(CC[5]HH)(OH)(H)	C[5](C[5]C[5]2)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CCHO)(H)2	C(CC[5]CH)(CC[5]HH)(OH)(H)	C[5](C[5]C[5]2)(C[5]O[5]O)(CCHH){2|C<4>,3|H<1>}	118.5950	0.115	2	118.5950	0.013	2	118.5950	0.013	2	118.5950	0.013	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:2:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHO)(H)2	C(CC[5]CH)(CC[5]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CCHO)(H)2	C(CC[5]CH)(CC[5]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH){1|H<1>,1|O<1>,1|O<2>}	112.6375	1.433	2	113.3823	1.695	6	113.3823	1.695	6	113.3823	1.695	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:2:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHO)(H)2	C(CC[5]CH)(CC[5]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CCHO)(H)2	C(CC[5]CH)(CC[5]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH){1|O<2>,3|H<1>}	112.8440	0.000	1	113.3823	1.695	6	113.3823	1.695	6	113.3823	1.695	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:2:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHO)(H)2	C(CC[5]CH)(CC[5]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CCHO)(H)2	C(CC[5]CH)(CC[5]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH){4|H<1>}	114.0583	1.351	3	113.3823	1.695	6	113.3823	1.695	6	113.3823	1.695	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:O-3:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHO)(H)2	C(CC[5]HH)2(OCu2)(H)	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCHH)	C(C[5]N[5]2)(CCHO)(H)2	C(CC[5]HH)2(OCu2)(H)	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCHH){2|C<3>}	110.7405	0.800	2	110.7405	0.640	2	110.7405	0.640	2	113.9840	2.459	52	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NH3)(COO)(H)	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NH3)(COO)(H)	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH){2|H<1>}	113.9314	1.353	37	113.9314	1.832	37	113.9314	1.832	37	113.9840	2.459	52	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NCoHH)(COO)(H)	C[5](N[5]C[5]Co)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NCoHH)(COO)(H)	C[5](N[5]C[5]Co)(C[5]N[5]H)(CCHH){2|H<1>}	111.7480	0.000	1	111.7480	0.000	1	114.6328	2.687	13	113.9840	2.459	52	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NFeCH)(COO)(H)	C[5](N[5]C[5]Fe)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NFeCH)(COO)(H)	C[5](N[5]C[5]Fe)(C[5]N[5]H)(CCHH){2|H<1>}	114.9233	1.236	3	114.9233	1.527	3	114.6328	2.687	13	113.9840	2.459	52	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NMoHH)(COO)(H)	C[5](N[5]C[5]Mo)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NMoHH)(COO)(H)	C[5](N[5]C[5]Mo)(C[5]N[5]H)(CCHH){1|C<4>,1|H<1>}	113.9010	0.000	1	113.5643	0.776	3	114.6328	2.687	13	113.9840	2.459	52	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NMoHH)(COO)(H)	C[5](N[5]C[5]Mo)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NMoHH)(COO)(H)	C[5](N[5]C[5]Mo)(C[5]N[5]H)(CCHH){2|H<1>}	113.3960	1.175	2	113.5643	0.776	3	114.6328	2.687	13	113.9840	2.459	52	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NNiCH)(COO)(H)	C[5](N[5]C[5]Ni)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NNiCH)(COO)(H)	C[5](N[5]C[5]Ni)(C[5]N[5]H)(CCHH){2|H<1>}	115.5940	0.000	1	115.5940	0.000	1	114.6328	2.687	13	113.9840	2.459	52	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NNiHH)(COO)(H)	C[5](N[5]C[5]Ni)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NNiHH)(COO)(H)	C[5](N[5]C[5]Ni)(C[5]N[5]H)(CCHH){2|H<1>}	116.9030	0.000	1	116.9030	0.000	1	114.6328	2.687	13	113.9840	2.459	52	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NReHH)(COO)(H)	C[5](N[5]C[5]Re)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NReHH)(COO)(H)	C[5](N[5]C[5]Re)(C[5]N[5]H)(CCHH){2|H<1>}	116.1415	1.869	2	116.1415	3.493	2	114.6328	2.687	13	113.9840	2.459	52	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NRuHH)(COO)(H)	C[5](N[5]C[5]Ru)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NRuHH)(COO)(H)	C[5](N[5]C[5]Ru)(C[5]N[5]H)(CCHH){2|H<1>}	113.4170	0.000	1	113.4170	0.000	1	114.6328	2.687	13	113.9840	2.459	52	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NTcHH)(COO)(H)	C[5](N[5]C[5]Tc)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(NTcHH)(COO)(H)	C[5](N[5]C[5]Tc)(C[5]N[5]H)(CCHH){1|C<4>,1|H<1>}	114.8180	0.000	1	114.8180	0.000	1	114.6328	2.687	13	113.9840	2.459	52	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:3:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCCH)(H)2	C(CC[5]HH)(CCHH)(CCC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CCCH)(H)2	C(CC[5]HH)(CCHH)(CCC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH){1|O<1>,2|H<1>}	117.0245	0.344	2	117.0245	0.119	2	117.0245	0.119	2	117.0245	0.119	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:3:2:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-3:O-2:	C[5]-3:O[5]-2:C-4:	C(C[5]C[5]O[5])(CCCO)(H)2	C(CC[5]HH)(CF3)(COO)(OH)	C[5](C[5]C[5,6]H)(O[5]C[5,6])(CCHH)	C(C[5]C[5]O[5])(CCCO)(H)2	C(CC[5]HH)(CF3)(COO)(OH)	C[5](C[5]C[5,6]H)(O[5]C[5,6])(CCHH){1|H<1>,1|O<2>,2|C<4>}	113.6850	0.000	1	113.6850	0.000	1	113.6850	0.000	1	113.6850	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:1:	2:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CCCH)(H)2	C(CC[6a]HO)(CC[5]HH)(CH3)(H)	C[5](N[5]C[5])(O[5]C[5])(CCHH)	C(C[5]N[5]O[5])(CCCH)(H)2	C(CC[6a]HO)(CC[5]HH)(CH3)(H)	C[5](N[5]C[5])(O[5]C[5])(CCHH){1|C<4>,3|H<1>}	114.7650	0.000	1	114.7650	0.000	1	114.7650	0.000	1	114.7650	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-3:S[5]-2:C-4:	C(C[5]C[5]S[5])(CCCH)(H)2	C(CC[5]HH)(CH3)2(H)	C[5](C[5]C[5,5]C)(S[5]C[5])(CCHH)	C(C[5]C[5]S[5])(CCCH)(H)2	C(CC[5]HH)(CH3)2(H)	C[5](C[5]C[5,5]C)(S[5]C[5])(CCHH){1|N<2>,2|N<3>}	114.6740	0.000	1	114.6740	0.000	1	114.6740	0.000	1	114.2700	0.326	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:1:	3:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:P-4:P-4:H-1:	N[5]-3:S[5]-2:C-4:	C(C[5]N[5]S[5])(CHPP)(H)2	C(CC[5]HH)(PO3)2(H)	C[5](N[5]C[5]H)(S[5]C[5])(CCHH)	C(C[5]N[5]S[5])(CHPP)(H)2	C(CC[5]HH)(PO3)2(H)	C[5](N[5]C[5]H)(S[5]C[5])(CCHH){2|H<1>}	113.8660	0.000	1	113.8660	0.000	1	113.8660	0.000	1	114.2700	0.326	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5,6]-3:N[5]-3:C-4:	C(C[5]C[5,6]N[5])(CCCH)(H)2	C(CC[5]HH)(CH3)2(H)	C[5](C[5,6]C[6,6a]N[5,6])(N[5]C[5]H)(CCHH)	C(C[5]C[5,6]N[5])(CCCH)(H)2	C(CC[5]HH)(CH3)2(H)	C[5](C[5,6]C[6,6a]N[5,6])(N[5]C[5]H)(CCHH){1|C<4>,3|C<3>}	113.9930	0.000	1	113.9930	0.000	1	113.9930	0.000	1	113.6526	2.350	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCCH)(H)2	C(CC[5]HH)(CH3)2(H)	C[5](C[5]C[5]C)(C[5]O[5]N)(CCHH)	C(C[5]C[5]2)(CCCH)(H)2	C(CC[5]HH)(CH3)2(H)	C[5](C[5]C[5]C)(C[5]O[5]N)(CCHH){1|O<1>}	112.4330	0.000	1	112.4330	0.000	1	114.1991	2.506	8	113.6526	2.350	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCCH)(H)2	C(CC[5]HH)(CH3)2(H)	C[5](C[5]C[5a]N[5])(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CCCH)(H)2	C(CC[5]HH)(CH3)2(H)	C[5](C[5]C[5a]N[5])(C[5]C[5]C)(CCHH){1|N<3>,2|C<3>}	114.2447	1.156	3	114.2447	1.336	3	114.1991	2.506	8	113.6526	2.350	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCCH)(H)2	C(CC[5]HH)2(CCHH)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CCHH)	C(C[5]C[5]2)(CCCH)(H)2	C(CC[5]HH)2(CCHH)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CCHH){1|O<1>}	114.6065	1.922	4	114.6065	3.694	4	114.1991	2.506	8	113.6526	2.350	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCCH)(H)2	C(CC[5]HH)(CH3)2(H)	C[5](C[5]N[5]C)(N[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCCH)(H)2	C(CC[5]HH)(CH3)2(H)	C[5](C[5]N[5]C)(N[5]C[5]C)(CCHH){1|C<4>,1|S<1>}	116.0250	0.000	1	116.0250	0.000	1	116.0250	0.000	1	113.6526	2.350	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:N-4:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(CHHO)(NH3)(H)	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CCHN)(H)2	C(CC[5]HH)(CHHO)(NH3)(H)	C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH){2|H<1>}	112.4718	0.491	6	112.4718	0.241	6	112.4718	0.241	6	113.6526	2.350	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:1:	4:2:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-4:N[5]-2:C-4:	C(C[5]C[5]N[5])(CCCH)(H)2	C(CC[5]HH)(CH3)2(H)	C[5](C[5]C[5]2O)(N[5]N[5])(CCHH)	C(C[5]C[5]N[5])(CCCH)(H)2	C(CC[5]HH)(CH3)2(H)	C[5](C[5]C[5]2O)(N[5]N[5])(CCHH){1|O<1>,1|O<2>,3|C<3>}	115.7940	0.035	2	115.7940	0.001	2	115.7940	0.001	2	115.7940	0.001	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCCH)(H)2	C(CC[5]HH)(CCHH)(CH3)(H)	C[5](C[5]C[5]2H)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CCCH)(H)2	C(CC[5]HH)(CCHH)(CH3)(H)	C[5](C[5]C[5]2H)(C[5]C[5]H)(CCHH){1|O<1>,2|C<4>,3|H<1>}	116.1120	0.720	2	116.1120	0.518	2	116.1120	0.518	2	112.7350	15.378	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:1:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]CH)(H)2	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CC[6]CH)(H)2	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCHH){1|C<3>,2|O<2>,4|H<1>}	109.3580	0.000	2	109.3580	0.000	2	109.3580	0.000	2	112.7350	15.378	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:4:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CC3)(H)2	C(CC[5]HH)(CH3)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(CC3)(H)2	C(CC[5]HH)(CH3)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CCHH){1|Eu<13>,1|C<3>}	116.6510	0.836	2	116.6510	0.699	2	116.6510	0.699	2	118.4492	8.826	18	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:4:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CC3)(H)2	C(CC[5]HH)(CH3)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CC3)(H)2	C(CC[5]HH)(CH3)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CCHH){1|B<4>,1|H<1>}	119.3958	2.388	6	119.3958	5.705	6	119.1319	6.552	15	118.4492	8.826	18	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:4:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CC3)(H)2	C(CC[5]HH)(CH3)3	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CCHH)	C(C[5]C[5]N[5])(CC3)(H)2	C(CC[5]HH)(CH3)3	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CCHH){1|B<4>,1|H<1>}	118.9560	2.795	9	118.9560	7.814	9	119.1319	6.552	15	118.4492	8.826	18	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:4:	3:3:4:	C[5]-3:C-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]CC)(H)2	C(C[5]C[5,6]C[5]Zr)(CC[5]HH)(CH3)2	C[5](N[5]C[5]Si)(N[5]C[5]Zr)(CCHH)	C(C[5]N[5]2)(CC[5]CC)(H)2	C(C[5]C[5,6]C[5]Zr)(CC[5]HH)(CH3)2	C[5](N[5]C[5]Si)(N[5]C[5]Zr)(CCHH){2|H<1>}	111.8050	0.000	1	111.8050	0.000	1	111.8050	0.000	1	118.4492	8.826	18	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:1:1:	4:4:4:4:	4:3:4:	C[5]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC3)(H)2	C(CC[5]HH)(CCHH)(CH3)2	C[5](C[5]C[5]2H)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2)(CC3)(H)2	C(CC[5]HH)(CCHH)(CH3)2	C[5](C[5]C[5]2H)(C[5]C[5]H)(CCHH){1|O<1>,2|C<4>,3|H<1>}	118.6050	0.000	1	118.6050	0.000	1	118.6050	0.000	1	118.6050	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:O-2:H-1:	C[5]-3:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HH)(OH)(H)	C(C[5]N[5]2)(CC[5]HO)(H)2	C[5](N[5]C[5,6a]H)2(CCHO)	C(C[5]N[5]2)(CC[5]HH)(OH)(H)	C(C[5]N[5]2)(CC[5]HO)(H)2	C[5](N[5]C[5,6a]H)2(CCHO){2|C<3>}	109.1820	0.000	1	109.1820	0.000	1	109.1820	0.000	1	109.1820	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	3:4:2:1:	3:3:4:	C[5]-3:C-4:O-2:H-1:	C[5]-3:C-4:O-2:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HO)(OH)(H)	C(C[5]N[5]2)(CC[5]HO)(OH)(H)	C[5](N[5]C[5,6a]H)2(CCHO)	C(C[5]N[5]2)(CC[5]HO)(OH)(H)	C(C[5]N[5]2)(CC[5]HO)(OH)(H)	C[5](N[5]C[5,6a]H)2(CCHO){2|C<3>}	108.9657	0.782	4	108.9657	0.612	4	110.4913	5.998	6	110.4913	5.998	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	3:4:2:1:	3:3:4:	C[5]-3:C-4:O-2:H-1:	C[5]-3:C-4:O-2:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HO)(OH)(H)	C(C[5]N[5]2)(CC[5]HO)(ONi)(H)	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]H)(CCHO)	C(C[5]N[5]2)(CC[5]HO)(OH)(H)	C(C[5]N[5]2)(CC[5]HO)(ONi)(H)	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]H)(CCHO){2|C<3>}	113.8760	0.000	1	113.8760	0.000	1	110.4913	5.998	6	110.4913	5.998	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	3:4:2:1:	3:3:4:	C[5]-3:C-4:O-2:H-1:	C[5]-3:C-4:O-2:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HO)(ONi)(H)	C(C[5]N[5]2)(CC[5]HO)(OH)(H)	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]H)(CCHO)	C(C[5]N[5]2)(CC[5]HO)(ONi)(H)	C(C[5]N[5]2)(CC[5]HO)(OH)(H)	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]H)(CCHO){2|C<3>}	113.2090	0.000	1	113.2090	0.000	1	110.4913	5.998	6	110.4913	5.998	6	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	3:4:3:1:	4:3:4:	C[5]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6a]CH)(OC)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHO)	C(C[5]C[5]2)(CC[6a]CH)(OC)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHO){4|H<1>}	113.5870	0.000	1	113.5870	0.000	1	113.5870	0.000	1	113.5870	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	3:4:4:1:	2:2:4:	C[5]-3:C-4:S-2:H-1:	C[6a]-3:C-4:C-4:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CC[6a]CH)(SC[6a])(H)	C(C[6a]C[6a]2)(CC[5]HS)(CHHN)(H)	C[5](N[5]C[5])(O[5]C[5])(CCHS)	C(C[5]N[5]O[5])(CC[6a]CH)(SC[6a])(H)	C(C[6a]C[6a]2)(CC[5]HS)(CHHN)(H)	C[5](N[5]C[5])(O[5]C[5])(CCHS){2|C<4>,2|H<1>}	112.6200	0.000	1	112.6200	0.000	1	112.6200	0.000	1	112.6200	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(OH)(H)	C(CC[5]HO)(H)3	C[5](C[5]C[5,5]H)(C[5]O[5]O)(CCHO)	C(C[5]C[5]2)(CH3)(OH)(H)	C(CC[5]HO)(H)3	C[5](C[5]C[5,5]H)(C[5]O[5]O)(CCHO){1|C<3>,1|C<4>}	111.0330	0.000	1	111.0330	0.000	1	111.0330	0.000	1	111.4673	2.283	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)(OH)(H)	C(CC[5]HO)(H)3	C[5](N[5]C[5,6a]H)2(CCHO)	C(C[5]N[5]2)(CH3)(OH)(H)	C(CC[5]HO)(H)3	C[5](N[5]C[5,6a]H)2(CCHO){2|C<3>}	111.6845	2.070	2	111.6845	4.284	2	111.6845	4.284	2	111.4673	2.283	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	P[5]-4:C[5]-3:C-4:	C(C[5]C[5]P[5])(CH3)(OH)(H)	C(CC[5]HO)(H)3	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]C[6a])(CCHO)	C(C[5]C[5]P[5])(CH3)(OH)(H)	C(CC[5]HO)(H)3	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]C[6a])(CCHO){6|C<3>}	111.8600	0.000	1	111.8600	0.000	1	111.8600	0.000	1	111.8600	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHH)(OH)(H)	C(CC[5]HO)(COO)(H)2	C[5](N[5]C[5,6a]H)2(CCHO)	C(C[5]N[5]2)(CCHH)(OH)(H)	C(CC[5]HO)(COO)(H)2	C[5](N[5]C[5,6a]H)2(CCHO){2|C<3>}	111.3830	0.000	1	111.3830	0.000	1	111.3830	0.000	1	111.3830	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:3:2:1:	3:3:4:	C[5]-3:C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHO)(OH)(H)	C(CC[5]HO)(COO)(OH)(H)	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CCHO)	C(C[5]N[5]2)(CCHO)(OH)(H)	C(CC[5]HO)(COO)(OH)(H)	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CCHO){2|C<3>}	110.1180	0.000	1	110.1180	0.000	1	110.3925	0.151	2	110.3925	0.151	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:3:2:1:	3:3:4:	C[5]-3:C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CCHO)(OH)(H)	C(CC[5]HO)(COO)(OH)(H)	C[5](N[5]C[5,6a]H)2(CCHO)	C(C[5]N[5]2)(CCHO)(OH)(H)	C(CC[5]HO)(COO)(OH)(H)	C[5](N[5]C[5,6a]H)2(CCHO){2|C<3>}	110.6670	0.000	1	110.6670	0.000	1	110.3925	0.151	2	110.3925	0.151	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:S[5]-2:C-4:	C(C[5]N[5]S[5])(CCHH)(OH)(H)	C(CC[5]HO)(CH3)(H)2	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)	C(C[5]N[5]S[5])(CCHH)(OH)(H)	C(CC[5]HO)(CH3)(H)2	C[5](N[5]C[5]C)(S[5]C[5])(CCHO){2|C<4>}	112.8350	0.000	1	112.8350	0.000	1	112.8350	0.000	1	112.8350	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(OC)(H)	C(CC[5]HO)(CCCH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHO)	C(C[5]C[5]2)(CCHH)(OC)(H)	C(CC[5]HO)(CCCH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHO){1|C<4>,1|H<1>}	113.5700	2.339	2	113.5700	5.471	2	113.1937	3.161	3	113.1937	3.161	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(OH)(H)	C(CC[5]CH)(CC[5]HO)(H)2	C[5](C[5]C[3,5]C[5])(C[5]O[5]O)(CCHO)	C(C[5]C[5]2)(CCHH)(OH)(H)	C(CC[5]CH)(CC[5]HO)(H)2	C[5](C[5]C[3,5]C[5])(C[5]O[5]O)(CCHO){1|O<2>,2|C<4>,2|H<1>}	112.4410	0.000	1	112.4410	0.000	1	113.1937	3.161	3	113.1937	3.161	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]HH)(OC)(H)	C(C[6]C[6]2C)(CC[5]HO)(H)2	C[5](C[5]O[5]HO)(C[5]C[5]H)(CCHO)	C(C[5]C[5]2)(CC[6]HH)(OC)(H)	C(C[6]C[6]2C)(CC[5]HO)(H)2	C[5](C[5]O[5]HO)(C[5]C[5]H)(CCHO){1|O<1>}	108.2600	0.000	1	108.2600	0.000	1	110.2405	2.370	4	110.2405	2.370	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]HH)(OH)(H)	C(C[6]C[5,6]C[6]C)(CC[5]HO)(H)2	C[5](C[5]O[5]HO)(C[5]C[5]H)(CCHO)	C(C[5]C[5]2)(CC[6]HH)(OH)(H)	C(C[6]C[5,6]C[6]C)(CC[5]HO)(H)2	C[5](C[5]O[5]HO)(C[5]C[5]H)(CCHO){1|O<1>}	111.4425	0.344	2	111.4425	0.119	2	110.2405	2.370	4	110.2405	2.370	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]HH)(OH)(H)	C(C[6]C[6]2C)(CC[5]HO)(H)2	C[5](C[5]O[5]HO)(C[5]C[5]H)(CCHO)	C(C[5]C[5]2)(CC[6]HH)(OH)(H)	C(C[6]C[6]2C)(CC[5]HO)(H)2	C[5](C[5]O[5]HO)(C[5]C[5]H)(CCHO){1|O<1>}	109.8170	0.000	1	109.8170	0.000	1	110.2405	2.370	4	110.2405	2.370	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:4:2:1:	3:2:4:	C[5]-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CCHO)(OH)(H)	C(CC[5]HO)(CCHO)(OH)(H)	C[5](N[5]C[5]N)(N[5]N[5])(CCHO)	C(C[5]N[5]2)(CCHO)(OH)(H)	C(CC[5]HO)(CCHO)(OH)(H)	C[5](N[5]C[5]N)(N[5]N[5])(CCHO){1|H<1>,1|S<1>}	114.7810	0.000	1	114.7810	0.000	1	114.7810	0.000	1	114.7810	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:4:2:1:	4:3:4:	C[5]-3:C-4:O-2:H-1:	C[6]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]HO)(OH)(H)	C(C[6]C[6]2C)(CC[5]HO)(OC)(H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHO)	C(C[5]C[5]2)(CC[6]HO)(OH)(H)	C(C[6]C[6]2C)(CC[5]HO)(OC)(H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHO){1|O<2>,3|H<1>}	114.4890	0.000	1	114.4890	0.000	1	114.4890	0.000	1	114.4890	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:4:4:4:	3:2:4:	C[5]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-4:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CC3)(OP)(H)	C(CC[5]HO)(CH3)3	C[5](N[5]C[5]Ir)(O[5]C[5])(CCHO)	C(C[5]N[5]O[5])(CC3)(OP)(H)	C(CC[5]HO)(CH3)3	C[5](N[5]C[5]Ir)(O[5]C[5])(CCHO){1|C<4>,3|H<1>}	117.7740	0.000	1	117.7740	0.000	1	117.7740	0.000	1	117.7740	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:2:1:	4:4:4:4:	4:3:4:	C[5]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC3)(OC)(H)	C(CC[5]HO)(CH3)3	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]H)(CCHO)	C(C[5]C[5]2)(CC3)(OC)(H)	C(CC[5]HO)(CH3)3	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]H)(CCHO){2|C<3>}	114.5250	0.122	2	114.5250	0.015	2	114.5250	0.015	2	114.5250	0.015	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:3:1:	3:4:3:1:	3:3:4:	C[5]-3:C-4:C[6a]-3:H-1:	C[5]-3:C-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5,6a]C[5])(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C)(CC[6a]CH)	C(C[5]C[5,6a]C[5])(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5,6a]C[5])(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C)(CC[6a]CH){1|H<1>,3|C<3>}	114.0452	2.160	4	114.0452	4.665	4	114.0452	4.665	4	114.0452	4.665	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:3:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CCCH)	C(C[5]C[5]2)(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CCCH){1|C<3>,1|H<1>}	113.1240	0.000	1	113.1240	0.000	1	113.1240	0.000	1	113.1240	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:3:1:	4:1:1:1:	4:2:4:	C[5]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-4:C[5]-2:C-4:	C(C[5]C[5,6]C[5])(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5])(CCCH)	C(C[5]C[5,6]C[5])(CH3)(CCH)(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5])(CCCH){1|C<2>,1|C<3>}	114.3910	0.000	1	114.3910	0.000	1	114.3910	0.000	1	114.3910	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:3:1:	4:3:3:1:	3:4:4:	C[5]-3:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C[5]-3:C[5]-4:C-4:	C(C[5]C[5]2)(CCCH)(COO)(H)	C(CC[5]CH)(COO)2(H)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(CCCH)	C(C[5]C[5]2)(CCCH)(COO)(H)	C(CC[5]CH)(COO)2(H)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(CCCH){4|C<3>}	113.0930	0.000	1	113.0930	0.000	1	113.0930	0.000	1	113.0930	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:3:1:	4:4:1:1:	2:2:4:	C[5]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CCHH)(NCH)(H)	C(CC[5]HN)(CCCH)(H)2	C[5](N[5]N[5])(O[5]C[5])(CCHN)	C(C[5]N[5]O[5])(CCHH)(NCH)(H)	C(CC[5]HN)(CCCH)(H)2	C[5](N[5]N[5])(O[5]C[5])(CCHN){1|H<1>,1|S<1>}	112.0490	0.000	1	112.0490	0.000	1	112.0490	0.000	1	109.5020	12.974	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:3:1:	4:4:1:1:	2:2:4:	C[5]-3:C-4:N-3:H-1:	C[6]-4:C-4:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CC[6]HH)(NCH)(H)	C(C[6]C[6]2H)(CC[5]HN)(H)2	C[5](N[5]C[5])(O[5]C[5])(CCHN)	C(C[5]N[5]O[5])(CC[6]HH)(NCH)(H)	C(C[6]C[6]2H)(CC[5]HN)(H)2	C[5](N[5]C[5])(O[5]C[5])(CCHN){1|C<3>,1|C<4>,2|H<1>}	106.9550	0.000	1	106.9550	0.000	1	106.9550	0.000	1	109.5020	12.974	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:3:1:	4:4:3:1:	3:2:4:	C[5]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CCHN)(COO)(H)	C(CC[5]CH)(CH3)(NOO)(H)	C[5](C[5]C[5]H)(N[5]C[5])(CCCH)	C(C[5]C[5]N[5])(CCHN)(COO)(H)	C(CC[5]CH)(CH3)(NOO)(H)	C[5](C[5]C[5]H)(N[5]C[5])(CCCH){2|H<1>}	114.4410	0.000	1	114.4410	0.000	1	114.4410	0.000	1	114.4410	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:3:1:	4:4:4:1:	2:2:4:	C[5]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(CC[5]HN)(CCHH)(CH3)(H)	C[5](N[5]C[5])(O[5]C[5])(CCHN)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(CC[5]HN)(CCHH)(CH3)(H)	C[5](N[5]C[5])(O[5]C[5])(CCHN){1|C<3>,1|C<4>,2|H<1>}	111.7382	3.597	6	111.7382	12.936	6	112.1684	10.071	8	112.1684	10.071	8	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:3:1:	4:4:4:1:	2:2:4:	C[5]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(CC[5]HN)(CH3)2(H)	C[5](N[5]C[5,6])(O[5]C[5,6])(CCHN)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(CC[5]HN)(CH3)2(H)	C[5](N[5]C[5,6])(O[5]C[5,6])(CCHN){1|C<3>,1|C<4>,1|N<2>}	114.2880	0.000	1	114.2880	0.000	1	112.1684	10.071	8	112.1684	10.071	8	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:3:1:	4:4:4:1:	2:2:4:	C[5]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(CC[5]HN)(CH3)2(H)	C[5](N[5]N[5])(O[5]C[5])(CCHN)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(CC[5]HN)(CH3)2(H)	C[5](N[5]N[5])(O[5]C[5])(CCHN){1|H<1>,1|S<1>}	112.6300	0.000	1	112.6300	0.000	1	112.1684	10.071	8	112.1684	10.071	8	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:3:1:	4:4:4:1:	3:2:4:	C[5]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CCCH)(NHP)(H)	C(CC[5]HN)(CH3)2(H)	C[5](N[5]C[5]Ir)(O[5]C[5])(CCHN)	C(C[5]N[5]O[5])(CCCH)(NHP)(H)	C(CC[5]HN)(CH3)2(H)	C[5](N[5]C[5]Ir)(O[5]C[5])(CCHN){1|C<4>,3|H<1>}	114.4400	0.000	1	114.4400	0.000	1	114.4400	0.000	1	114.4400	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2)(CC[5]CH)(H)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CCCH)	C(C[5]C[5]2)(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2)(CC[5]CH)(H)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CCCH){1|O<1>}	113.3603	0.557	3	113.3603	0.310	3	113.2552	0.251	4	108.9128	7.035	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(CCHO)(H)	C(C[5]C[5]2)(CC[5]CH)(H)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CCCH)	C(C[5]C[5]2)(CC[5]HH)(CCHO)(H)	C(C[5]C[5]2)(CC[5]CH)(H)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CCCH){1|O<1>}	112.9400	0.000	1	112.9400	0.000	1	113.2552	0.251	4	108.9128	7.035	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	3:4:1:1:	3:3:4:	C[5]-3:C-4:O-4:H-1:	C[5]-3:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CC[5]HH)(OMn3)(H)	C(C[5]N[5]2)(CC[5]HO)(H)2	C[5](N[5]C[5,6a]Mn)(N[5]C[5,6a]H)(CCHO)	C(C[5]N[5]2)(CC[5]HH)(OMn3)(H)	C(C[5]N[5]2)(CC[5]HO)(H)2	C[5](N[5]C[5,6a]Mn)(N[5]C[5,6a]H)(CCHO){2|C<3>}	107.4653	0.618	12	107.4653	0.382	12	107.4653	0.382	12	108.9128	7.035	16	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	3:4:4:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C[5]-3:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]CH)(CC3)(H)	C(C[5]C[5]2)(CC[5]CH)(CC3)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCCH)	C(C[5]C[5]2)(CC[5]CH)(CC3)(H)	C(C[5]C[5]2)(CC[5]CH)(CC3)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCCH){1|C<4>,2|H<1>}	116.2545	0.275	2	116.2545	0.076	2	116.2545	0.076	2	116.2545	0.076	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]O[5]O)(N[5]C[5])(CCCH)	C(C[5]C[5]N[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]O[5]O)(N[5]C[5])(CCCH){2|C<4>}	109.7050	0.000	1	109.7050	0.000	1	109.7050	0.000	1	110.9646	1.194	19	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:O[5]-2:C-4:	C(C[5]C[5]O[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(O[5]C[5])(CCCH)	C(C[5]C[5]O[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(O[5]C[5])(CCCH){1|O<1>,2|C<4>}	109.2970	0.000	1	109.2970	0.000	1	110.1270	0.862	3	110.9646	1.194	19	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:O[5]-2:C-4:	C(C[5]C[5]O[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]C)(O[5]C[5])(CCCH)	C(C[5]C[5]O[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]C)(O[5]C[5])(CCCH){1|C<4>,1|H<1>,2|C<3>}	110.5420	0.832	2	110.5420	0.691	2	110.1270	0.862	3	110.9646	1.194	19	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:P[5]-2:C-4:	C(C[5]N[5]P[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Sb)(P[5]C[5])(CCCH)	C(C[5]N[5]P[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Sb)(P[5]C[5])(CCCH){1|Sb<4>,1|C<4>}	111.2161	1.040	15	111.2161	1.081	15	111.2161	1.081	15	110.9646	1.194	19	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CCHH)(CCl3)(H)	C(CC[5]CH)(Cl)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCCH)	C(C[5]C[5,6a]C[5])(CCHH)(CCl3)(H)	C(CC[5]CH)(Cl)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCCH){1|H<1>,2|C<3>}	111.8070	0.000	1	111.8070	0.000	1	111.8070	0.000	1	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(CF3)(H)	C(CC[5]CH)(F)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCCH)	C(C[5]C[5]2)(CCHH)(CF3)(H)	C(CC[5]CH)(F)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCCH){1|C<3>,1|O<1>}	110.6870	0.642	2	110.6870	0.412	2	110.6870	0.412	2	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-3:N[5]-3:C-4:	C(C[5]C[5,5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,5]N[5,5]O[5])(N[5]C[5]C)(CCCH)	C(C[5]C[5,5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,5]N[5,5]O[5])(N[5]C[5]C)(CCCH){1|H<1>,2|C<4>}	111.3615	1.924	2	111.3615	3.702	2	111.3615	3.702	2	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-3:C[5]-3:C-4:	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]O)(CCCH)	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]O)(CCCH){3|H<1>,4|C<4>}	111.5360	1.474	4	111.5360	2.171	4	111.4917	1.603	7	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-3:C[5]-3:C-4:	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCCH)	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCCH){3|C<4>,4|H<1>}	111.6490	0.000	1	111.6490	0.000	1	111.4917	1.603	7	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-3:C[5]-3:C-4:	C(C[5]C[5,6]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCCH)	C(C[5]C[5,6]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCCH){2|C<4>,5|H<1>}	111.3245	1.737	2	111.3245	3.018	2	111.4917	1.603	7	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5,5]-3:C-4:	C(C[5]C[5,6a]C[5,5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5])(CCCH)	C(C[5]C[5,6a]C[5,5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5])(CCCH){1|B<4>,1|O<3>,2|H<1>,3|C<3>}	112.5415	0.643	2	112.5415	0.413	2	112.5415	0.413	2	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]H)(CCCH)	C(C[5]C[5,6a]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]H)(CCCH){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	111.3192	1.350	4	111.3192	1.823	4	112.0391	1.991	16	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCCH)	C(C[5]C[5,6a]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCCH){1|B<3>,1|H<1>,2|C<3>}	112.3305	0.869	2	112.0460	1.656	6	112.0391	1.991	16	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCCH)	C(C[5]C[5,6a]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCCH){1|B<4>,2|C<3>,2|H<1>}	111.6950	2.618	2	112.0460	1.656	6	112.0391	1.991	16	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCCH)	C(C[5]C[5,6a]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCCH){1|Ru<6>,1|C<5>,1|H<1>,2|C<3>}	112.1125	0.503	2	112.0460	1.656	6	112.0391	1.991	16	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CCCH)	C(C[5]C[5,6a]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CCCH){3|C<3>}	113.0247	1.744	4	113.0247	3.041	4	112.0391	1.991	16	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)(CCCH)	C(C[5]C[5,6a]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)(CCCH){3|C<3>}	111.4865	0.648	2	111.4865	0.420	2	112.0391	1.991	16	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5,5,6]H)(C[5]C[5,5]O)(CCCH)	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5,5,6]H)(C[5]C[5,5]O)(CCCH){1|C<3>,1|O<2>,2|C<4>}	111.6255	2.065	2	111.6255	4.266	2	111.4423	3.673	10	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]C)(C[5]C[5]O)(CCCH)	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]C)(C[5]C[5]O)(CCCH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	111.9002	2.962	4	111.6227	5.495	6	111.4423	3.673	10	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]C)(C[5]C[5]O)(CCCH)	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]C)(C[5]C[5]O)(CCCH){1|C<3>,1|O<2>,2|H<1>}	111.0675	0.479	2	111.6227	5.495	6	111.4423	3.673	10	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(C[5]O[5]O)(CCCH)	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(C[5]O[5]O)(CCCH){1|C<3>}	110.7180	0.061	2	110.7180	0.004	2	111.4423	3.673	10	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]Br)(N[5]N[5]B)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]Br)(N[5]N[5]B)(CCCH){1|Cr<5>,1|H<1>}	110.7410	0.709	2	110.7410	0.502	2	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]Br)(N[5]N[5]Cr)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]Br)(N[5]N[5]Cr)(CCCH){1|B<4>,1|H<1>}	111.8304	2.061	8	111.8304	4.249	8	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]Br)(N[5]N[5]Fe)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]Br)(N[5]N[5]Fe)(CCCH){1|B<4>,1|H<1>}	111.3397	0.872	3	111.3397	0.760	3	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]Br)(N[5]N[5]Mn)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]Br)(N[5]N[5]Mn)(CCCH){1|B<4>,1|H<1>}	111.2980	0.605	3	111.2980	0.366	3	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH){1|Co<3>,1|C<4>}	110.2953	0.756	3	110.8552	0.936	149	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH){1|Co<4>,1|C<4>}	110.6970	0.777	23	110.8552	0.936	149	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH){1|Cr<4>,1|C<4>}	110.6593	0.707	4	110.8552	0.936	149	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH){1|Cr<5>,1|C<4>}	110.9185	0.948	21	110.8552	0.936	149	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH){1|Cr<6>,1|C<4>}	111.0289	1.027	42	110.8552	0.936	149	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH){1|Ni<3>,1|C<4>}	110.2977	0.565	3	110.8552	0.936	149	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH){1|Ni<5>,1|C<3>}	109.9195	1.527	2	110.8552	0.936	149	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH){1|Ni<5>,1|C<4>}	110.6950	1.993	4	110.8552	0.936	149	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH){1|Pd<4>,1|C<4>}	111.0350	0.877	23	110.8552	0.936	149	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH){1|Ru<6>,1|C<4>}	111.0298	1.492	6	110.8552	0.936	149	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH){1|Sm<8>,1|C<4>}	110.5212	0.761	6	110.8552	0.936	149	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CCCH){1|Zn<4>,1|C<4>}	110.7286	0.854	12	110.8552	0.936	149	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CCCH){1|Co<5>,1|C<4>}	111.2913	0.532	4	110.5571	0.569	26	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CCCH){1|Cu<4>,1|C<4>}	110.3042	0.806	14	110.5571	0.569	26	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CCCH){1|Ir<4>,1|C<4>}	110.5795	0.961	2	110.5571	0.569	26	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CCCH){1|Rh<4>,1|C<4>}	110.6720	0.713	2	110.5571	0.569	26	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CCCH){1|Zn<6>,1|C<4>}	110.6393	0.355	4	110.5571	0.569	26	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CCCH){1|Cr<5>,1|C<4>}	111.1823	1.088	6	110.8757	1.796	12	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CCCH){1|Cr<6>,1|C<4>}	110.6270	3.009	2	110.8757	1.796	12	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CCCH){1|Ni<5>,1|H<1>}	109.7335	0.325	2	110.8757	1.796	12	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CCCH){1|Sm<8>,1|C<4>}	111.3465	0.968	2	110.8757	1.796	12	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]N[5]H)(N[5]C[5]C)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]N[5]H)(N[5]C[5]C)(CCCH){1|Fe<6>,1|B<4>}	111.3746	1.221	5	111.3746	1.491	5	110.8814	1.080	208	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]Fe)(C[5]N[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]Fe)(C[5]N[5]H)(CCCH){1|C<4>,1|P<3>}	111.1372	0.548	6	111.1965	0.536	10	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]Fe)(C[5]N[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]Fe)(C[5]N[5]H)(CCCH){2|C<4>}	111.2855	1.045	4	111.1965	0.536	10	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[6]N[5])(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[6]N[5])(C[5]C[5]H)(CCCH){1|Co<5>,1|C<3>,1|C<4>,1|N<3>}	110.1165	0.153	2	110.1165	0.024	2	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Al)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Al)(C[5]C[5]H)(CCCH){1|Li<4>,1|C<4>}	111.2597	0.215	6	111.2597	0.046	6	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CCCH){1|B<4>,1|C<4>}	111.1508	1.035	25	111.0595	0.958	31	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CCCH){1|C<3>,1|C<4>}	110.2750	0.915	2	111.0595	0.958	31	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CCCH){2|C<4>}	110.8815	0.459	4	111.0595	0.958	31	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Cr)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Cr)(C[5]C[5]H)(CCCH){1|B<4>,1|C<4>}	110.7824	1.031	67	110.8419	1.080	79	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Cr)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Cr)(C[5]C[5]H)(CCCH){1|C<4>,1|H<1>}	110.8549	0.851	8	110.8419	1.080	79	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Cr)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Cr)(C[5]C[5]H)(CCCH){1|Cr<5>,1|C<4>}	111.8115	1.293	4	110.8419	1.080	79	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Cu)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Cu)(C[5]C[5]H)(CCCH){2|C<4>}	111.2277	1.015	14	111.2277	1.031	14	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Fe)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Fe)(C[5]C[5]H)(CCCH){1|C<4>,1|H<1>}	110.5797	0.316	4	110.5797	0.100	4	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Ir)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Ir)(C[5]C[5]H)(CCCH){2|C<4>}	110.2115	0.460	2	110.2115	0.212	2	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Li)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Li)(C[5]C[5]H)(CCCH){1|Al<4>,1|C<4>}	111.1923	0.679	6	111.1923	0.461	6	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Mn)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Mn)(C[5]C[5]H)(CCCH){1|C<4>,1|H<1>}	110.3525	0.330	4	110.3525	0.109	4	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Mo)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Mo)(C[5]C[5]H)(CCCH){1|B<4>,1|H<1>}	110.8504	1.227	134	110.8504	1.505	134	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CCCH){1|B<4>,1|C<4>}	111.8333	3.036	7	111.3608	5.186	13	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CCCH){1|B<4>,1|H<1>}	110.8095	0.844	6	111.3608	5.186	13	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Pd)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Pd)(C[5]C[5]H)(CCCH){1|B<4>,1|C<4>}	110.6725	1.111	24	110.6725	1.235	24	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Re)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Re)(C[5]C[5]H)(CCCH){1|C<3>,1|H<1>}	110.4787	1.249	6	110.4787	1.559	6	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Rh)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Rh)(C[5]C[5]H)(CCCH){2|C<4>}	110.5265	0.730	2	110.5265	0.534	2	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Ru)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Ru)(C[5]C[5]H)(CCCH){1|B<4>,1|C<4>}	110.9807	1.027	6	110.9807	1.055	6	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Sm)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Sm)(C[5]C[5]H)(CCCH){1|B<4>,1|C<4>}	110.9618	0.691	6	110.7541	0.532	8	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Sm)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Sm)(C[5]C[5]H)(CCCH){1|C<4>,1|H<1>}	110.1310	0.549	2	110.7541	0.532	8	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Ti)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Ti)(C[5]C[5]H)(CCCH){1|C<4>}	111.0969	0.637	16	111.0969	0.405	16	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CCCH){1|B<4>,1|C<4>}	110.8769	0.610	12	110.8207	0.265	32	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CCCH){1|Zn<3>,1|C<4>}	110.7194	0.554	8	110.8207	0.265	32	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CCCH){1|Zn<4>,1|C<4>}	110.8074	0.425	8	110.8207	0.265	32	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CCCH)	C(C[5]C[5]N[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CCCH){2|C<4>}	110.8810	0.432	4	110.8207	0.265	32	110.8898	1.186	399	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]C)2(CCCH)	C(C[5]N[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]C)2(CCCH){2|H<1>}	112.6633	1.615	6	112.6633	2.607	6	111.4251	2.206	28	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]Co)(N[5]C[5]H)(CCCH)	C(C[5]N[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]Co)(N[5]C[5]H)(CCCH){1|H<1>,1|P<3>}	111.8845	1.152	4	111.8845	1.327	4	111.4251	2.206	28	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]Cu)(N[5]C[5]C)(CCCH)	C(C[5]N[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]Cu)(N[5]C[5]C)(CCCH){1|C<4>,1|H<1>}	110.8882	0.771	6	110.8882	0.595	6	111.4251	2.206	28	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]Cu)(N[5]C[5]H)(CCCH)	C(C[5]N[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]Cu)(N[5]C[5]H)(CCCH){2|H<1>}	111.1891	1.379	8	111.1891	1.902	8	111.4251	2.206	28	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]H)2(CCCH)	C(C[5]N[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]H)2(CCCH){2|C<3>}	110.4485	1.510	2	110.3858	3.243	4	111.4251	2.206	28	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]H)2(CCCH)	C(C[5]N[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](N[5]C[5]H)2(CCCH){2|H<1>}	110.3230	2.727	2	110.3858	3.243	4	111.4251	2.206	28	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(NAl2C)(CH3)(H)	C(CC[5]HN)(H)3	C[5](N[5]C[5]Al)(N[5]C[5]C)(CCHN)	C(C[5]N[5]2)(NAl2C)(CH3)(H)	C(CC[5]HN)(H)3	C[5](N[5]C[5]Al)(N[5]C[5]C)(CCHN){2|H<1>}	109.8130	0.000	1	109.8130	0.000	1	109.8130	0.000	1	110.9564	1.292	676	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:4:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH){3|C<4>,4|H<1>}	112.3010	0.000	1	112.3010	0.000	1	111.1320	0.780	9	111.1320	0.780	9	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:4:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:	C(C[5]C[5,6]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6,6])(C[5]C[5]HH)(CCCH)	C(C[5]C[5,6]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6,6])(C[5]C[5]HH)(CCCH){3|H<1>,4|C<4>}	110.3245	0.631	2	110.3245	0.399	2	111.1320	0.780	9	111.1320	0.780	9	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:4:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:	C(C[5]C[5,6]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)	C(C[5]C[5,6]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	110.8080	1.276	2	111.2063	0.627	6	111.1320	0.780	9	111.1320	0.780	9	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:4:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:	C(C[5]C[5,6]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)	C(C[5]C[5,6]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH){3|C<4>,4|H<1>}	111.5190	0.564	2	111.2063	0.627	6	111.1320	0.780	9	111.1320	0.780	9	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	3:4:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:	C(C[5]C[5,6]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)	C(C[5]C[5,6]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH){3|H<1>,4|C<4>}	111.2920	0.815	2	111.2063	0.627	6	111.1320	0.780	9	111.1320	0.780	9	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:Br-1:	C-4:Br-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CBrHH)(CCCH)(Br)	C(CC[5]BrC)(Br)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CBrCC)	C(C[5]C[5]2)(CBrHH)(CCCH)(Br)	C(CC[5]BrC)(Br)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CBrCC){1|O<1>,2|C<3>}	115.2620	0.000	1	115.2620	0.000	1	115.2620	0.000	1	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5]-3:C-4:	C(C[5]C[5,5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5,5,6]C[5,5,6]2C)(C[5]C[5]H)(CCCH)	C(C[5]C[5,5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5,5,6]C[5,5,6]2C)(C[5]C[5]H)(CCCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	113.7640	0.000	1	113.7640	0.000	1	113.7640	0.000	1	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6,6]-4:C[5]-3:C-4:	C(C[5]C[5,6,6]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6,6]C[5,6]O[6,6]C[6])(C[5]C[5]H)(CCCH)	C(C[5]C[5,6,6]C[5])(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5,6,6]C[5,6]O[6,6]C[6])(C[5]C[5]H)(CCCH){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	111.3745	0.897	2	111.3745	0.805	2	111.3745	0.805	2	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCCH)	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCCH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	110.3990	0.000	1	110.3990	0.000	1	110.3990	0.000	1	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[3]C[5]H)(C[5]C[5]H)(CCCH)	C(C[5]C[5]2)(CCHH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[3]C[5]H)(C[5]C[5]H)(CCCH){1|O<1>,2|H<1>,3|C<4>}	112.5490	0.000	1	112.5490	0.000	1	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHO)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)	C(C[5]C[5]2)(CCHO)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH){1|O<1>,2|H<1>}	113.3695	0.380	2	113.3695	0.144	2	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)	C(C[5]C[5]2)(CC[5]HH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH){1|H<1>,1|O<1>}	112.5510	0.000	1	112.2270	0.210	2	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)	C(C[5]C[5]2)(CC[5]HH)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH){1|O<1>,2|H<1>}	111.9030	0.000	1	112.2270	0.210	2	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5,5]HO)(C[5]C[5,5]C)(CCCH)	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5,5]HO)(C[5]C[5,5]C)(CCCH){2|C<4>,2|O<2>}	112.0420	1.499	2	112.0420	2.247	2	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCCH)	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCCH){1|C<3>,1|O<1>}	111.3610	0.075	2	111.3610	0.006	2	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCCH)	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCCH){1|O<1>,2|C<4>}	111.5482	1.510	6	111.5482	2.280	6	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH){1|C<3>,1|C<4>,1|O<1>}	111.7990	1.536	6	111.7990	2.359	6	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	111.1040	0.334	2	111.2192	0.564	6	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)	C(C[5]C[5]2)(CH3)2(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH){2|C<4>,2|H<1>}	111.2767	0.944	4	111.2192	0.564	6	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(CCCH)	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(CCCH){2|C<4>,2|O<2>}	110.7290	0.000	1	110.7290	0.000	1	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCCH)	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCCH){1|O<1>,2|C<4>}	113.6300	0.000	1	113.6300	0.000	1	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH){1|C<3>,1|C<4>,2|H<1>}	111.7380	0.000	1	112.1750	0.151	3	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH){2|C<4>,2|H<1>}	112.3935	0.122	2	112.1750	0.151	3	111.8384	1.373	32	111.9190	1.696	37	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:2:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(OH)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(CCCH)	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(OH)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(CCCH){2|C<4>,2|O<2>}	111.1790	0.000	1	111.1790	0.000	1	110.4170	3.675	5	110.4170	3.675	5	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:2:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCCH)	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCCH){1|O<1>,2|C<4>}	112.7620	0.000	1	112.7620	0.000	1	110.4170	3.675	5	110.4170	3.675	5	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:2:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH){1|C<3>,1|C<4>,2|H<1>}	108.4520	0.000	1	109.3813	2.701	3	110.4170	3.675	5	110.4170	3.675	5	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:2:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)	C(C[5]C[5]2)(CHHO)(CH3)(H)	C(CC[5]CH)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH){2|C<4>,2|H<1>}	109.8460	2.027	2	109.3813	2.701	3	110.4170	3.675	5	110.4170	3.675	5	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CCHH)(CCl3)(H)	C(CC[5]CH)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCCH)	C(C[5]C[5,6a]C[5])(CCHH)(CCl3)(H)	C(CC[5]CH)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCCH){1|H<1>,2|C<3>}	112.2430	0.000	1	112.2430	0.000	1	112.2430	0.000	1	113.3713	2.806	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(CF3)(H)	C(CC[5]CH)(CC[6a]O)(H)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CCCH)	C(C[5]C[5]2)(CCHH)(CF3)(H)	C(CC[5]CH)(CC[6a]O)(H)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CCCH){1|C<3>,1|O<1>}	114.7525	0.811	2	114.7525	0.658	2	114.7525	0.658	2	113.3713	2.806	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:3:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]HH)(CHHN)(H)	C(CC[5]CH)(NOO)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCCH)	C(C[5]C[5]2)(CC[6]HH)(CHHN)(H)	C(CC[5]CH)(NOO)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCCH){2|H<1>}	111.7370	0.000	1	111.7370	0.000	1	111.7370	0.000	1	113.3713	2.806	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:3:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5]-3:C-4:	C(C[5]C[5,5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(CCO)(H)2	C[5](C[5,5,6]C[5,5,6]2C)(C[5]C[5]H)(CCCH)	C(C[5]C[5,5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(CCO)(H)2	C[5](C[5,5,6]C[5,5,6]2C)(C[5]C[5]H)(CCCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	111.3110	0.000	1	111.3110	0.000	1	111.3110	0.000	1	112.2765	1.864	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:3:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCCH)	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCCH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	113.2420	0.000	1	113.2420	0.000	1	113.2420	0.000	1	112.2765	1.864	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CCHH)(CH3)(H)	C(CC[5]CH)(CH3)(H)2	C[5](C[5]O[5]O)(N[5]C[5])(CCCH)	C(C[5]C[5]N[5])(CCHH)(CH3)(H)	C(CC[5]CH)(CH3)(H)2	C[5](C[5]O[5]O)(N[5]C[5])(CCCH){2|C<4>}	113.3760	0.000	1	113.3760	0.000	1	113.3760	0.000	1	113.2175	0.050	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:1:1:	3:2:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:	C(C[5]C[5]O[5])(CCHH)(CH3)(H)	C(CC[5]CH)(CCHH)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCCH)	C(C[5]C[5]O[5])(CCHH)(CH3)(H)	C(CC[5]CH)(CCHH)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCCH){1|O<1>,2|C<4>}	113.0590	0.000	1	113.0590	0.000	1	113.0590	0.000	1	113.2175	0.050	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5,6]-3:C[5]-3:C-4:	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[3]HO)(CC[5]CH)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCCH)	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[3]HO)(CC[5]CH)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCCH){3|C<4>,4|H<1>}	112.0090	0.000	1	112.0090	0.000	1	112.4452	2.429	5	111.0087	4.953	14	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5,6]-3:C[5]-3:C-4:	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(CCHO)(H)2	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]O)(CCCH)	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[5]CH)(CCHO)(H)2	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]O)(CCCH){3|H<1>,4|C<4>}	112.5542	1.777	4	112.5542	3.159	4	112.4452	2.429	5	111.0087	4.953	14	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCCO)(CCHH)(H)	C(CC[5]CH)(CCHH)(H)2	C[5](C[5]C[5]H)(C[5]C[5]O)(CCCH)	C(C[5]C[5]2)(CCCO)(CCHH)(H)	C(CC[5]CH)(CCHH)(H)2	C[5](C[5]C[5]H)(C[5]C[5]O)(CCCH){1|C<4>,1|O<2>,2|H<1>}	107.9910	0.000	2	107.9910	0.000	2	108.6216	0.440	5	111.0087	4.953	14	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(CCHH)(H)	C(CC[5]CH)(CCHH)(H)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CCCH)	C(C[5]C[5]2)(CC[5]HH)(CCHH)(H)	C(CC[5]CH)(CCHH)(H)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CCCH){1|O<1>}	109.0420	0.466	3	109.0420	0.217	3	108.6216	0.440	5	111.0087	4.953	14	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:1:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[6]HH)(CHHN)(H)	C(C[6]C[6,6]C[6]H)(CC[5]CH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCCH)	C(C[5]C[5]2)(CC[6]HH)(CHHN)(H)	C(C[6]C[6,6]C[6]H)(CC[5]CH)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CCCH){2|H<1>}	110.5050	0.000	1	110.5050	0.000	1	110.5050	0.000	1	111.0087	4.953	14	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:1:1:	3:3:4:	C[5]-3:P-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(PC[6a]2S)(CCHH)(H)	C(CC[6a]HP)(CC[5]HP)(H)2	C[5](C[5]C[5,6a]O)2(CCHP)	C(C[5]C[5]2)(PC[6a]2S)(CCHH)(H)	C(CC[6a]HP)(CC[5]HP)(H)2	C[5](C[5]C[5,6a]O)2(CCHP){2|C<3>}	111.9575	0.875	2	111.9575	0.765	2	111.9575	0.765	2	111.0087	4.953	14	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:1:1:	3:3:4:	C[5]-3:S-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(SC[6a]OO)(CCHH)(H)	C(CC[5]HS)(CCHH)(H)2	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHS)	C(C[5]C[5]N[5])(SC[6a]OO)(CCHH)(H)	C(CC[5]HS)(CCHH)(H)2	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHS){1|C<4>,3|H<1>}	114.3680	0.000	1	114.3680	0.000	1	114.3680	0.000	1	111.0087	4.953	14	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:1:1:	3:4:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[3]HO)(CC[5]CH)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)	C(C[5]C[5,6]C[5])(CCHH)(CH3)(H)	C(CC[3]HO)(CC[5]CH)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH){3|C<4>,4|H<1>}	111.2990	0.000	1	111.2990	0.000	1	111.2990	0.000	1	111.2990	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(CH3)(H)	C(CC[3]HH)(CC[5]CH)(H)2	C[5](C[5]C[3]C[5]H)(C[5]C[5]H)(CCCH)	C(C[5]C[5]2)(CCHH)(CH3)(H)	C(CC[3]HH)(CC[5]CH)(H)2	C[5](C[5]C[3]C[5]H)(C[5]C[5]H)(CCCH){1|O<1>,2|H<1>,3|C<4>}	114.7740	0.000	1	114.7740	0.000	1	114.7740	0.000	1	114.0027	0.551	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)	C(C[5]C[5]2)(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH){1|H<1>,1|O<1>}	113.9410	0.000	1	113.6170	0.210	2	113.6170	0.210	2	114.0027	0.551	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:1:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)	C(C[5]C[5]2)(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH){1|O<1>,2|H<1>}	113.2930	0.000	1	113.6170	0.210	2	113.6170	0.210	2	114.0027	0.551	3	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:2:1:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(CCHO)(H)	C(CC[5]CH)(CCHH)(OC)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CCCH)	C(C[5]C[5]2)(CC[5]HH)(CCHO)(H)	C(CC[5]CH)(CCHH)(OC)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CCCH){1|O<1>}	110.4110	0.000	1	110.4110	0.000	1	110.4110	0.000	1	110.4110	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:2:1:	4:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHO)(CH3)(H)	C(CC[5]CH)(CC[5]HH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)	C(C[5]C[5]2)(CCHO)(CH3)(H)	C(CC[5]CH)(CC[5]HH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH){1|O<1>,2|H<1>}	111.2165	0.312	2	111.2165	0.097	2	111.2165	0.097	2	111.2165	0.097	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:4:1:	3:2:4:	C[5]-3:N-4:C-4:H-1:	C-4:C-4:C-4:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(NRuHH)(CCCH)(H)	C(CC[5]HN)(CH3)2(H)	C[5](N[5]C[5]Ru)(O[5]C[5])(CCHN)	C(C[5]N[5]O[5])(NRuHH)(CCCH)(H)	C(CC[5]HN)(CH3)2(H)	C[5](N[5]C[5]Ru)(O[5]C[5])(CCHN){1|C<3>,1|C<4>,2|H<1>}	114.1950	0.000	1	114.1950	0.000	1	114.1950	0.000	1	114.1950	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:4:1:	4:3:4:	C[5]-3:C-4:C-4:Br-1:	C-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CBrHH)(CCCH)(Br)	C(CC[5]BrC)(CCHH)(CH3)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CBrCC)	C(C[5]C[5]2)(CBrHH)(CCCH)(Br)	C(CC[5]BrC)(CCHH)(CH3)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CBrCC){1|O<1>,2|C<3>}	112.1000	0.000	1	112.1000	0.000	1	112.1000	0.000	1	112.1000	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:4:2:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-4:C-4:O-2:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CCCO)(CCHH)(H)	C(CC[5]CH)(CH3)2(OH)	C[5](C[5]C[5]H)(C[5]C[5]O)(CCCH)	C(C[5]C[5]2)(CCCO)(CCHH)(H)	C(CC[5]CH)(CH3)2(OH)	C[5](C[5]C[5]H)(C[5]C[5]O)(CCCH){1|C<4>,1|O<2>,2|H<1>}	112.8250	0.000	2	112.8250	0.000	2	112.8250	0.000	2	112.8250	0.000	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:1:	4:4:4:4:	3:3:4:	C[5]-3:C-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]CH)(CC3)(H)	C(CC[5]CH)(CH3)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CCCH)	C(C[5]C[5]2)(CC[5]CH)(CC3)(H)	C(CC[5]CH)(CH3)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CCCH){1|C<4>,2|H<1>}	109.3215	0.415	2	109.3215	0.172	2	109.3215	0.172	2	109.3215	0.172	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:1:1:1:	2:2:4:	C[5]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)2(OP)	C(CC[5]CO)(H)3	C[5](N[5]C[5])(O[5]C[5])(CCCO)	C(C[5]N[5]O[5])(CH3)2(OP)	C(CC[5]CO)(H)3	C[5](N[5]C[5])(O[5]C[5])(CCCO){2|C<4>,2|H<1>}	109.9061	1.089	8	109.9061	1.187	8	109.9061	1.187	8	109.9061	1.187	8	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[5,5]-3:O[5]-2:C-4:	C(C[5]C[5,5]O[5])(CH3)2(OH)	C(CC[5]CO)(H)3	C[5](C[5,5]C[5,6a]C[5,5])(O[5]C[5])(CCCO)	C(C[5]C[5,5]O[5])(CH3)2(OH)	C(CC[5]CO)(H)3	C[5](C[5,5]C[5,6a]C[5,5])(O[5]C[5])(CCCO){2|C<4>,3|C<3>}	108.8520	1.895	2	108.8520	3.591	2	108.8520	3.591	2	110.1956	1.520	18	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)2(OP)	C(CC[5]CO)(H)3	C[5](N[5]C[5]Co)(O[5]C[5])(CCCO)	C(C[5]N[5]O[5])(CH3)2(OP)	C(CC[5]CO)(H)3	C[5](N[5]C[5]Co)(O[5]C[5])(CCCO){2|C<4>,2|H<1>}	110.1935	1.146	2	110.1935	1.314	2	110.3635	1.212	16	110.1956	1.520	18	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)2(OP)	C(CC[5]CO)(H)3	C[5](N[5]C[5]Ni)(O[5]C[5])(CCCO)	C(C[5]N[5]O[5])(CH3)2(OP)	C(CC[5]CO)(H)3	C[5](N[5]C[5]Ni)(O[5]C[5])(CCCO){2|C<4>,2|H<1>}	109.8193	0.761	6	109.8193	0.579	6	110.3635	1.212	16	110.1956	1.520	18	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)2(OP)	C(CC[5]CO)(H)3	C[5](N[5]C[5]Pd)(O[5]C[5])(CCCO)	C(C[5]N[5]O[5])(CH3)2(OP)	C(CC[5]CO)(H)3	C[5](N[5]C[5]Pd)(O[5]C[5])(CCCO){2|C<4>,2|H<1>}	110.8141	1.225	8	110.8141	1.502	8	110.3635	1.212	16	110.1956	1.520	18	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:1:1:1:	3:4:4:	C[5]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:	C(C[5]C[5,6]C[5])(CC[5]HO)(CH3)(OH)	C(CC[5]CO)(H)3	C[5](C[5,6]C[5,3x6]C[5,6])(C[5]C[5,6,6]HH)(CCCO)	C(C[5]C[5,6]C[5])(CC[5]HO)(CH3)(OH)	C(CC[5]CO)(H)3	C[5](C[5,6]C[5,3x6]C[5,6])(C[5]C[5,6,6]HH)(CCCO){1|C<3>,2|H<1>,4|C<4>}	110.2735	0.303	2	110.2735	0.092	2	110.2735	0.092	2	110.2735	0.092	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:	C(C[5]C[5,6]C[5])(CCHH)(CH3)(OH)	C(CC[5]CO)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCCO)	C(C[5]C[5,6]C[5])(CCHH)(CH3)(OH)	C(CC[5]CO)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCCO){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	108.4990	0.000	1	108.4990	0.000	1	108.4990	0.000	1	110.4080	4.012	5	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(CH3)(OH)	C(CC[5]CO)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCCO)	C(C[5]C[5]2)(CCHH)(CH3)(OH)	C(CC[5]CO)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCCO){1|C<4>,1|O<2>,2|H<1>}	112.8290	0.000	1	112.8290	0.000	1	112.4605	0.272	2	110.4080	4.012	5	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(CH3)(OH)	C(CC[5]CO)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCCO)	C(C[5]C[5]2)(CC[5]HH)(CH3)(OH)	C(CC[5]CO)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCCO){1|C<4>,1|O<2>,2|H<1>}	112.0920	0.000	1	112.0920	0.000	1	112.4605	0.272	2	110.4080	4.012	5	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	N[5]-4:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)2(SS)	C(CC[5]CS)(H)3	C[5](N[5]C[5]HH)(N[5]C[5]C)(CCCS)	C(C[5]N[5]2)(CH3)2(SS)	C(CC[5]CS)(H)3	C[5](N[5]C[5]HH)(N[5]C[5]C)(CCCS){4|H<1>}	109.3100	1.138	2	109.3100	1.296	2	109.3100	1.296	2	110.4080	4.012	5	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:3:1:1:	4:3:4:	C[5]-3:C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:	C(C[5]C[5,6]C[5])(CCHH)(CH3)(OH)	C(CC[5]CO)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCCO)	C(C[5]C[5,6]C[5])(CCHH)(CH3)(OH)	C(CC[5]CO)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCCO){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	108.3680	0.000	1	108.3680	0.000	1	108.3680	0.000	1	108.3680	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:4:1:1:	4:3:4:	C[5]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(CH3)(OH)	C(CC[5]CO)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCCO)	C(C[5]C[5]2)(CCHH)(CH3)(OH)	C(CC[5]CO)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCCO){1|C<4>,1|O<2>,2|H<1>}	111.4050	0.000	1	111.4050	0.000	1	111.4050	0.000	1	110.8260	0.670	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:4:1:1:	4:3:4:	C[5]-3:C-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]HH)(CH3)(OH)	C(C[5]C[5]O[5]H)(CC[5]CO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCCO)	C(C[5]C[5]2)(CC[5]HH)(CH3)(OH)	C(C[5]C[5]O[5]H)(CC[5]CO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCCO){1|C<4>,1|O<2>,2|H<1>}	110.2470	0.000	1	110.2470	0.000	1	110.2470	0.000	1	110.8260	0.670	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:2:	4:4:2:1:	3:4:4:	C[5]-3:C-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5,6]-3:C[5]-4:C-4:	C(C[5]C[5,6]C[5])(CC[5]HO)(CH3)(OH)	C(C[5]C[5]O[5]H)(CC[5]CO)(OH)(H)	C[5](C[5,6]C[5,3x6]C[5,6])(C[5]C[5,6,6]HH)(CCCO)	C(C[5]C[5,6]C[5])(CC[5]HO)(CH3)(OH)	C(C[5]C[5]O[5]H)(CC[5]CO)(OH)(H)	C[5](C[5,6]C[5,3x6]C[5,6])(C[5]C[5,6,6]HH)(CCCO){1|C<3>,2|H<1>,4|C<4>}	114.0180	0.737	2	114.0180	0.543	2	114.0180	0.543	2	114.0180	0.543	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:3:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)2(CCO)	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(C[5]S[5]H)(CC3)	C(C[5]C[5]2)(CH3)2(CCO)	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(C[5]S[5]H)(CC3){1|H<1>,2|O<1>}	109.3895	3.055	2	109.3895	9.336	2	109.3895	9.336	2	110.5592	9.611	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:3:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)2(CNO)	C(CC[5]CC)(H)3	C[5](N[5]C[5]C)2(CC3)	C(C[5]N[5]2)(CH3)2(CNO)	C(CC[5]CC)(H)3	C[5](N[5]C[5]C)2(CC3){2|C<3>}	111.7290	3.745	2	111.7290	14.024	2	111.7290	14.024	2	110.5592	9.611	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:3:	4:1:1:1:	4:2:4:	C[5]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5,5,6]-4:N[5]-2:C-4:	C(C[5]C[5,5,6]N[5])(CH3)2(CCH)	C(CC[5]CC)(H)3	C[5](C[5,5,6]C[5,6,6a]C[5,6,6]N[5])(N[5]C[5,6a])(CC3)	C(C[5]C[5,5,6]N[5])(CH3)2(CCH)	C(CC[5]CC)(H)3	C[5](C[5,5,6]C[5,6,6a]C[5,6,6]N[5])(N[5]C[5,6a])(CC3){2|C<4>,2|H<1>,3|C<3>}	109.0420	1.069	2	109.0420	1.143	2	109.0420	1.143	2	109.0420	1.143	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:3:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5]-3:C-4:	C(C[5]C[5,5,6]C[5])(CH3)2(CCO)	C(CC[5]CC)(H)3	C[5](C[5,5,6]C[5,5,6]2H)(C[5]S[5]H)(CC3)	C(C[5]C[5,5,6]C[5])(CH3)2(CCO)	C(CC[5]CC)(H)3	C[5](C[5,5,6]C[5,5,6]2H)(C[5]S[5]H)(CC3){1|C<3>,1|C<4>,1|S<4>,2|H<1>,2|O<1>}	110.3965	1.708	2	110.3965	2.916	2	110.3965	2.916	2	110.3965	2.916	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	3:4:3:1:	2:2:4:	C[5]-3:C-4:C-4:C-4:	C[6a]-3:C-4:P-3:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CC[6a]HP)(CH3)2	C(C[6a]C[6a]2)(CC[5]CC)(PC[6a]C)(H)	C[5](N[5]C[5])(O[5]C[5])(CC3)	C(C[5]N[5]O[5])(CC[6a]HP)(CH3)2	C(C[6a]C[6a]2)(CC[5]CC)(PC[6a]C)(H)	C[5](N[5]C[5])(O[5]C[5])(CC3){1|C<4>,3|H<1>}	109.9720	0.000	1	109.9720	0.000	1	109.9720	0.000	1	109.9720	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	3:4:4:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C[6a]-3:P-4:C-4:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CC[6a]HP)(CH3)2	C(C[6a]C[6a]2)(PC[6a]RhC)(CC[5]CC)(H)	C[5](N[5]C[5]Rh)(O[5]C[5])(CC3)	C(C[5]N[5]O[5])(CC[6a]HP)(CH3)2	C(C[6a]C[6a]2)(PC[6a]RhC)(CC[5]CC)(H)	C[5](N[5]C[5]Rh)(O[5]C[5])(CC3){1|C<4>,3|H<1>}	108.7280	0.000	1	108.7280	0.000	1	108.7280	0.000	1	108.7280	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	3:4:4:2:	4:2:4:	C[5]-3:C-4:C-4:C-4:	C[6a]-3:C-4:C-4:O-2:	C[5]-4:S[5]-2:C-4:	C(C[5]C[5]S[5])(CC[6a]CO)(CHHO)(CH3)	C(C[6a]C[6a]2)(CC[5]CC)(CH3)(OH)	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC3)	C(C[5]C[5]S[5])(CC[6a]CO)(CHHO)(CH3)	C(C[6a]C[6a]2)(CC[5]CC)(CH3)(OH)	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC3){2|C<3>}	111.9110	0.000	1	111.9110	0.000	1	111.9110	0.000	1	111.9110	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	3:4:4:4:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C[5]-3:C-4:C-4:C-4:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CC[5]CC)(CH3)2	C(C[5]C[5]N[5])(CC[5]CC)(CH3)2	C[5](N[5]N[5]Co)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CC[5]CC)(CH3)2	C(C[5]C[5]N[5])(CC[5]CC)(CH3)2	C[5](N[5]N[5]Co)(C[5]C[5]H)(CC3){1|B<4>,1|C<4>}	108.6430	0.000	1	108.6430	0.000	1	108.6430	0.000	1	108.6430	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CC[6a]HP)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC3)	C(C[5]N[5]O[5])(CC[6a]HP)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC3){1|C<4>,3|H<1>}	107.6760	1.718	2	107.6760	2.952	2	108.6841	1.172	14	109.2274	1.625	49	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC3)	C(C[5]N[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC3){1|C<3>,2|H<1>}	109.1053	0.690	3	108.8522	0.901	12	108.6841	1.172	14	109.2274	1.625	49	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-2:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC3)	C(C[5]N[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5])(O[5]C[5])(CC3){1|O<1>,2|C<4>}	108.7678	1.043	9	108.8522	0.901	12	108.6841	1.172	14	109.2274	1.625	49	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-2:P[5]-2:C-4:	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5])(P[5]N[5])(CC3)	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5])(P[5]N[5])(CC3){1|C<4>}	109.3716	0.666	14	109.2509	0.839	17	109.2509	0.839	17	109.2274	1.625	49	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-2:P[5]-2:C-4:	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5])(P[5]N[5])(CC3)	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5])(P[5]N[5])(CC3){1|Re<6>,1|C<4>}	108.6877	1.803	3	109.2509	0.839	17	109.2509	0.839	17	109.2274	1.625	49	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	O[5]-2:N[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](O[5]Si[5,5,6])(N[5]N[5,6])(CC3)	C(C[5]N[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](O[5]Si[5,5,6])(N[5]N[5,6])(CC3){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	108.8593	2.657	3	109.0875	2.961	6	109.0875	2.961	6	109.2274	1.625	49	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	O[5]-2:N[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](O[5]Si[5,5,6])(N[5]N[5,6])(CC3)	C(C[5]N[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](O[5]Si[5,5,6])(N[5]N[5,6])(CC3){1|N<3>,1|O<2>,2|C<4>}	109.3157	0.429	3	109.0875	2.961	6	109.0875	2.961	6	109.2274	1.625	49	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	O[5]-2:P[5]-2:C-4:	C(C[5]O[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](O[5]C[5,6a])(P[5]C[5,6a])(CC3)	C(C[5]O[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](O[5]C[5,6a])(P[5]C[5,6a])(CC3){2|C<3>}	109.3583	0.557	3	109.3583	0.310	3	109.3583	0.310	3	109.2274	1.625	49	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5]-2:P[5]-2:C-4:	C(C[5]P[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5])(P[5]P[5])(CC3)	C(C[5]P[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5])(P[5]P[5])(CC3){1|C<3>,1|C<4>}	110.1653	1.181	3	110.1653	1.395	3	110.0779	2.886	9	109.2274	1.625	49	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5]-2:P[5]-2:C-4:	C(C[5]P[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5])2(CC3)	C(C[5]P[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5])2(CC3){2|C<4>}	110.0342	2.013	6	110.0342	4.052	6	110.0779	2.886	9	109.2274	1.625	49	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	2:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	O[5]-2:C[5]-3:C-4:	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](O[5]P[4,5,5])(C[5]N[5,5]H)(CC3)	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](O[5]P[4,5,5])(C[5]N[5,5]H)(CC3){1|C<3>,1|O<2>,2|N<3>}	109.5430	0.889	17	109.5430	0.790	17	109.5430	0.790	17	109.5430	0.790	17	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:N[5]-2:C-4:	C(C[5]C[5,5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,5]C[5,5,6]C[5])(N[5]C[5,6])(CC3)	C(C[5]C[5,5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,5]C[5,5,6]C[5])(N[5]C[5,6])(CC3){2|Br<1>,1|C<3>,1|N<2>,2|C<4>}	108.6953	0.546	3	108.6953	0.298	3	109.7032	3.038	6	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:N[5]-2:C-4:	C(C[5]C[5,5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,5]C[5,5]C[5])(N[5]Si[5])(CC3)	C(C[5]C[5,5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,5]C[5,5]C[5])(N[5]Si[5])(CC3){1|Zr<14>,1|N<3>,2|C<4>,3|C<3>}	110.7110	2.061	3	110.7110	4.249	3	109.7032	3.038	6	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5,5]Br)(N[5]C[5,5,6])(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5,5]Br)(N[5]C[5,5,6])(CC3){1|C<3>,2|C<4>}	109.7293	0.474	3	109.7293	0.225	3	109.8325	2.721	42	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5,5]Cl)(N[5]C[5,5,6])(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5,5]Cl)(N[5]C[5,5,6])(CC3){1|C<3>,2|C<4>}	109.7293	1.035	3	109.7293	1.070	3	109.8325	2.721	42	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(N[5]C[5])(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(N[5]C[5])(CC3){1|C<3>,1|C<4>}	110.1392	0.982	6	110.0430	1.538	9	109.8325	2.721	42	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(N[5]C[5])(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(N[5]C[5])(CC3){1|O<2>,2|C<4>}	109.8507	1.913	3	110.0430	1.538	9	109.8325	2.721	42	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(N[5]Si[5])(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(N[5]Si[5])(CC3){1|C<3>,2|C<4>}	109.8630	2.366	9	109.8630	5.600	9	109.8325	2.721	42	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CC3){1|C<3>,1|C<4>}	109.7787	1.778	3	109.7482	1.851	6	109.8325	2.721	42	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CC3){1|C<4>,1|P<4>}	109.7177	1.210	3	109.7482	1.851	6	109.8325	2.721	42	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]P)(N[5]C[5])(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]P)(N[5]C[5])(CC3){1|C<4>,1|H<1>}	111.3337	2.687	3	111.3337	7.217	3	109.8325	2.721	42	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5]H)(N[5]N[5])(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5]H)(N[5]N[5])(CC3){1|Re<6>,1|C<4>}	109.6593	1.323	3	109.6593	1.751	3	109.8325	2.721	42	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5]Si)(N[5]N[5])(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5]Si)(N[5]N[5])(CC3){1|Sm<13>}	108.9010	1.944	3	108.9010	3.778	3	109.8325	2.721	42	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]S[5]H)(N[5]C[5])(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]S[5]H)(N[5]C[5])(CC3){1|Pd<4>,1|N<2>}	109.0887	1.656	3	109.0887	2.744	3	109.8325	2.721	42	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:O[5]-2:C-4:	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5,6]C)(O[5]C[5,6])(CC3)	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5,6]C)(O[5]C[5,6])(CC3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	109.6383	1.805	3	109.6383	3.259	3	109.2569	0.658	30	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:O[5]-2:C-4:	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5,6]H)(O[5]N[5,6])(CC3)	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5,6]H)(O[5]N[5,6])(CC3){1|C<4>,1|N<2>}	109.0557	1.856	3	109.0557	3.444	3	109.2569	0.658	30	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:O[5]-2:C-4:	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[4,5,5]H)(O[5]P[4,5,5])(CC3)	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[4,5,5]H)(O[5]P[4,5,5])(CC3){1|B<4>,1|C<3>,1|N<3>,2|O<2>}	109.0915	0.704	6	109.0915	0.496	6	109.2569	0.658	30	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:O[5]-2:C-4:	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5,5]H)(O[5]P[5,5])(CC3)	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5,5]H)(O[5]P[5,5])(CC3){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	109.4462	0.467	6	109.2819	0.145	18	109.2569	0.658	30	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:O[5]-2:C-4:	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5,5]H)(O[5]P[5,5])(CC3)	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5,5]H)(O[5]P[5,5])(CC3){1|C<3>,1|N<2>,1|O<2>}	109.1998	0.397	6	109.2819	0.145	18	109.2569	0.658	30	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:O[5]-2:C-4:	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5,5]H)(O[5]P[5,5])(CC3)	C(C[5]C[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5,5]H)(O[5]P[5,5])(CC3){1|C<3>,1|O<2>,2|H<1>}	109.1998	0.261	6	109.2819	0.145	18	109.2569	0.658	30	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:P[5]-2:C-4:	C(C[5]C[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]P[5]C)(P[5]C[5])(CC3)	C(C[5]C[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]P[5]C)(P[5]C[5])(CC3){1|C<4>}	111.6144	2.261	12	111.6144	5.111	12	111.6144	5.111	12	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:S[5]-2:C-4:	C(C[5]C[5]S[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[6a]B[5])(S[5]C[5])(CC3)	C(C[5]C[5]S[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[6a]B[5])(S[5]C[5])(CC3){5|C<3>}	110.8447	3.141	3	110.8447	9.863	3	110.8447	9.863	3	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-2:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]N[5])(C[5]N[5])(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]N[5])(C[5]N[5])(CC3){3|C<3>}	110.1657	4.275	3	110.1657	18.276	3	110.1657	18.276	3	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]P[5])(N[5]N[5])(CC3)	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]P[5])(N[5]N[5])(CC3){1|Br<1>,3|C<3>}	109.9328	2.687	6	109.9328	7.221	6	109.4197	1.578	65	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]B)(N[5]C[5])(CC3)	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]B)(N[5]C[5])(CC3){1|Zn<4>,1|C<4>}	109.7223	1.153	3	109.7223	1.329	3	109.4197	1.578	65	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]C)(N[5]C[5])(CC3)	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]C)(N[5]C[5])(CC3){1|Ir<6>,1|C<3>}	109.8547	1.502	3	109.8547	2.257	3	109.4197	1.578	65	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]H)(N[5]C[5])(CC3)	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]H)(N[5]C[5])(CC3){1|Cu<4>,1|C<3>}	108.8203	1.264	3	108.8203	1.598	3	109.4197	1.578	65	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Zn)(N[5]C[5])(CC3)	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Zn)(N[5]C[5])(CC3){1|B<4>,1|C<4>}	109.3498	1.018	50	109.3498	1.037	50	109.4197	1.578	65	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CC[6a]HP)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]C[5]Rh)(O[5]C[5])(CC3)	C(C[5]N[5]O[5])(CC[6a]HP)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]C[5]Rh)(O[5]C[5])(CC3){1|C<4>,3|H<1>}	107.2210	2.968	2	107.2210	8.812	2	108.8814	8.162	21	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Ir)(O[5]C[5])(CC3)	C(C[5]N[5]O[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Ir)(O[5]C[5])(CC3){1|C<3>,3|H<1>}	109.5677	2.994	3	109.5677	8.964	3	108.8814	8.162	21	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C(C[5]N[5]O[5])(CPdHH)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]C[5]Pd)(O[5]C[5])(CC3)	C(C[5]N[5]O[5])(CPdHH)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]C[5]Pd)(O[5]C[5])(CC3){1|C<3>,3|H<1>}	108.9603	2.938	16	108.9603	8.632	16	108.8814	8.162	21	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:P[5]-2:C-4:	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]H)(P[5]N[5])(CC3)	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]H)(P[5]N[5])(CC3){1|C<4>}	108.9380	0.796	3	108.9380	0.634	3	109.7122	3.441	49	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:P[5]-2:C-4:	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Sb)(P[5]C[5])(CC3)	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Sb)(P[5]C[5])(CC3){1|Sb<4>,1|C<4>}	109.8605	2.268	22	109.8605	5.142	22	109.7122	3.441	49	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:P[5]-2:C-4:	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Sm)(P[5]C[5])(CC3)	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Sm)(P[5]C[5])(CC3){1|C<4>}	109.6731	1.527	24	109.6731	2.331	24	109.7122	3.441	49	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[3,5]-3:P[5]-2:C-4:	C(C[5]P[3,5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[3,5]P[3,5,5]C[3,5])(P[5]C[5,5])(CC3)	C(C[5]P[3,5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[3,5]P[3,5,5]C[3,5])(P[5]C[5,5])(CC3){2|C<4>,2|P<3>}	110.3988	2.255	6	110.3988	5.085	6	110.2113	3.639	12	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[3,5]-3:P[5]-2:C-4:	C(C[5]P[3,5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[3,5]P[3,5]C[3])(P[5]C[5])(CC3)	C(C[5]P[3,5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[3,5]P[3,5]C[3])(P[5]C[5])(CC3){2|C<4>,2|H<1>}	109.8533	1.894	3	109.8533	3.586	3	110.2113	3.639	12	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[3,5]-3:P[5]-2:C-4:	C(C[5]P[3,5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[3,5]P[3,5]N[3])(P[5]N[5])(CC3)	C(C[5]P[3,5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[3,5]P[3,5]N[3])(P[5]N[5])(CC3){2|C<3>}	110.1940	1.849	3	110.1940	3.420	3	110.2113	3.639	12	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5,5,6,6]-3:P[5]-2:C-4:	C(C[5]P[5,5,6,6]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5,5,6,6]P[4,5,5,6,6]2)(P[5]C[4,5,6])(CC3)	C(C[5]P[5,5,6,6]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5,5,6,6]P[4,5,5,6,6]2)(P[5]C[4,5,6])(CC3){2|P<3>,3|C<4>}	110.1955	1.751	6	110.1955	3.065	6	110.1955	3.065	6	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5]-3:P[5]-2:C-4:	C(C[5]P[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]P[5]C)(P[5]C[5])(CC3)	C(C[5]P[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]P[5]C)(P[5]C[5])(CC3){1|C<4>}	110.5930	2.329	3	110.5930	5.423	3	110.5930	5.423	3	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C(C[5]C[5]N[5])(C[5]C[5]2Fe)(CH3)2	C(CC[5]2C)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]CC)	C(C[5]C[5]N[5])(C[5]C[5]2Fe)(CH3)2	C(CC[5]2C)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]CC){1|C<3>,1|H<1>}	108.6077	1.134	4	108.6077	1.286	4	108.6077	1.286	4	109.6715	3.309	256	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:N[5]-3:C-4:	C(C[5]C[5,5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,5]C[5,5]C[5])(N[5]Si[5]H)(CC3)	C(C[5]C[5,5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,5]C[5,5]C[5])(N[5]Si[5]H)(CC3){1|Zr<14>,1|N<3>,2|C<4>,3|C<3>}	110.0473	2.025	3	110.0473	4.101	3	110.0473	4.101	3	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:P[5]-3:C-4:	C(C[5]C[5,5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,5]C[5,5]N[5])(P[5]N[5]O)(CC3)	C(C[5]C[5,5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,5]C[5,5]N[5])(P[5]N[5]O)(CC3){1|C<4>,3|C<3>}	110.5483	0.508	3	110.5483	0.258	3	110.5483	0.258	3	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6,6]-3:C[5,6,6]-3:C-4:	C(C[5]C[5,6,6]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,6,6]C[5,6,6]C[3x6])2(CC3)	C(C[5]C[5,6,6]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,6,6]C[5,6,6]C[3x6])2(CC3){2|H<1>,6|C<4>}	111.1330	1.488	3	111.1330	2.213	3	111.1330	2.213	3	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6]-3:C[5]-3:C-4:	C(C[5]C[5,6]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]Au)(CC3)	C(C[5]C[5,6]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]Au)(CC3){1|H<1>,4|C<3>}	110.9957	1.172	3	110.9957	1.373	3	110.9957	1.373	3	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5,5]-3:C-4:	C(C[5]C[5,6a]C[5,5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]Si[5])(CC3)	C(C[5]C[5,6a]C[5,5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]Si[5])(CC3){1|H<1>,2|C<4>,4|C<3>}	110.3957	0.708	3	110.3957	0.502	3	110.3957	0.502	3	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(C[5]C[5,6a]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]C[6a])(CC3)	C(C[5]C[5,6a]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]C[6a])(CC3){1|H<1>,6|C<3>}	110.6867	2.562	3	110.6867	6.565	3	110.6867	6.565	3	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[3,5]H)(C[5]C[3,5]O)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[3,5]H)(C[5]C[3,5]O)(CC3){1|H<1>,2|C<4>}	109.7110	0.733	6	109.7110	0.537	6	110.2002	2.285	90	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5,5]H)2(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5,5]H)2(CC3){2|P<4>}	110.1402	0.862	18	110.1402	0.743	18	110.2002	2.285	90	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5,6]O)(C[5]O[5]O)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5,6]O)(C[5]O[5]O)(CC3){2|C<4>}	109.8537	1.572	6	109.8537	2.472	6	110.2002	2.285	90	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CC3){1|Al<4>,1|C<4>,1|H<1>}	111.6110	3.093	9	111.0046	5.363	21	110.2002	2.285	90	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CC3){1|C<3>,1|C<4>}	110.3538	1.266	6	111.0046	5.363	21	110.2002	2.285	90	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>}	110.3817	0.423	3	111.0046	5.363	21	110.2002	2.285	90	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CC3){1|Ga<2>,1|C<4>,1|H<1>}	111.1100	2.767	3	111.0046	5.363	21	110.2002	2.285	90	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(C[5]O[5]O)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(C[5]O[5]O)(CC3){2|C<4>}	109.3847	0.913	3	109.3847	0.833	3	110.2002	2.285	90	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)2(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)2(CC3){1|C<3>,1|C<4>}	109.6357	1.330	3	109.9108	1.210	33	110.2002	2.285	90	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)2(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)2(CC3){1|Ga<4>,2|C<4>}	109.9437	1.221	18	109.9108	1.210	33	110.2002	2.285	90	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)2(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)2(CC3){2|C<3>}	109.9302	0.934	12	109.9108	1.210	33	110.2002	2.285	90	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[6]N[5])(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[6]N[5])(C[5]C[5]H)(CC3){1|C<3>,1|C<4>,1|N<3>}	110.5987	1.865	3	110.5987	3.478	3	110.2002	2.285	90	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(N[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C)(N[5]C[5]H)(CC3){1|C<4>,1|O<1>,1|O<2>}	109.7390	1.701	5	109.7390	2.894	5	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]C[5]Y)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]C[5]Y)(CC3){1|C<4>,1|H<1>}	110.0117	1.921	3	110.0117	3.690	3	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]B)(CC3){1|C<4>,1|H<1>}	110.0846	1.297	9	110.0846	1.683	9	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3){1|Fe<4>,1|C<3>}	110.1148	1.696	27	110.0984	4.574	164	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3){1|Fe<5>,1|C<3>}	109.9384	1.904	32	110.0984	4.574	164	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3){1|Mg<4>,1|C<4>}	110.7005	2.675	6	110.0984	4.574	164	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3){1|Mg<5>,1|C<4>}	110.3088	4.077	6	110.0984	4.574	164	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3){1|Ni<4>,1|C<4>}	110.0191	1.690	9	110.0984	4.574	164	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3){1|Pd<4>,1|C<4>}	110.0664	1.857	18	110.0984	4.574	164	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3){1|Zn<4>,1|C<3>}	110.1085	1.951	39	110.0984	4.574	164	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3){1|Zn<4>,1|C<4>}	110.3370	3.864	12	110.0984	4.574	164	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3){1|Zn<5>,1|C<3>}	109.9539	1.787	15	110.0984	4.574	164	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|B<4>,1|C<4>}	109.3627	1.410	9	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|B<4>,1|H<1>}	109.5970	1.601	3	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|C<3>,1|N<3>}	109.4357	1.977	3	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|C<4>,1|H<1>}	109.2050	0.948	6	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|Cr<5>,1|C<4>}	109.2647	1.421	3	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|Cu<4>,1|C<3>}	109.2040	0.740	3	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|Cu<6>,1|H<1>}	109.4782	1.435	6	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|Fe<6>,1|C<3>}	109.3913	1.061	18	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|Fe<6>,1|H<1>}	109.5222	0.604	12	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|Ir<6>,1|C<3>}	109.5375	1.518	15	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|Li<4>,1|C<4>}	109.5077	1.401	3	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|Pd<4>,1|C<4>}	109.1968	1.470	18	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|Pd<4>,1|H<1>}	109.6803	0.322	12	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|Rh<6>,1|C<3>}	109.4280	1.612	3	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|Ru<8>,1|C<3>}	109.4875	1.395	6	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|Ru<9>,1|C<3>}	109.4900	0.294	3	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]H)(N[5]N[5]H)(CC3){1|Zn<4>,1|H<1>}	109.4274	0.905	36	109.4247	1.218	159	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5]H)(N[5]C[5]C)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5]H)(N[5]C[5]C)(CC3){1|C<4>,1|P<4>}	109.8057	1.998	3	109.8057	3.992	3	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5]H)(N[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5]H)(N[5]C[5]H)(CC3){1|C<4>,1|S<1>}	109.1953	0.349	3	109.0925	0.575	12	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5]H)(N[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]N[5]H)(N[5]C[5]H)(CC3){1|Ir<8>,1|C<4>}	109.0582	0.869	9	109.0925	0.575	12	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]S[5]C)(N[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]S[5]C)(N[5]C[5]H)(CC3){1|N<3>}	109.9543	1.795	15	109.9543	3.222	15	109.7622	2.910	370	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[3,5]-3:C[5]-3:C-4:	C(C[5]N[3,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[3,5]Nb[3,3,6]N[3,5])(C[5]C[5]H)(CC3)	C(C[5]N[3,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[3,5]Nb[3,3,6]N[3,5])(C[5]C[5]H)(CC3){1|C<4>,2|N<2>,2|N<3>}	109.4578	1.284	12	109.4087	1.075	24	109.3809	1.555	50	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[3,5]-3:C[5]-3:C-4:	C(C[5]N[3,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[3,5]Nb[3,3,6]N[3,5])(C[5]C[5]H)(CC3)	C(C[5]N[3,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[3,5]Nb[3,3,6]N[3,5])(C[5]C[5]H)(CC3){1|Cl<1>,1|C<4>,1|N<2>,3|N<3>}	109.3595	0.771	12	109.4087	1.075	24	109.3809	1.555	50	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[3,5]-3:C[5]-3:C-4:	C(C[5]N[3,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[3,5]Nb[3x3]N[3,5])(C[5]C[5]H)(CC3)	C(C[5]N[3,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[3,5]Nb[3x3]N[3,5])(C[5]C[5]H)(CC3){1|C<4>,6|N<3>}	109.2878	1.946	9	109.3553	2.056	26	109.3809	1.555	50	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[3,5]-3:C[5]-3:C-4:	C(C[5]N[3,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[3,5]Nb[3x3]N[3,5])(C[5]C[5]H)(CC3)	C(C[5]N[3,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[3,5]Nb[3x3]N[3,5])(C[5]C[5]H)(CC3){2|Cl<1>,1|C<4>,4|N<3>}	109.3911	1.147	17	109.3553	2.056	26	109.3809	1.555	50	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5]-3:C[5]-3:C-4:	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]B[5])(C[5]C[5]H)(CC3)	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]B[5])(C[5]C[5]H)(CC3){1|C<4>,1|N<3>,3|C<3>}	109.8673	2.575	3	110.0673	8.601	12	109.9326	5.111	24	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5]-3:C[5]-3:C-4:	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]B[5])(C[5]C[5]H)(CC3)	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]B[5])(C[5]C[5]H)(CC3){1|C<4>,1|O<2>,3|C<3>}	109.9277	3.885	3	110.0673	8.601	12	109.9326	5.111	24	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5]-3:C[5]-3:C-4:	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]B[5])(C[5]C[5]H)(CC3)	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]B[5])(C[5]C[5]H)(CC3){1|C<4>,1|S<2>,3|C<3>}	110.4473	4.574	3	110.0673	8.601	12	109.9326	5.111	24	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5]-3:C[5]-3:C-4:	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]B[5])(C[5]C[5]H)(CC3)	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]B[5])(C[5]C[5]H)(CC3){1|O<2>,2|C<3>,2|C<4>}	110.0270	2.087	3	110.0673	8.601	12	109.9326	5.111	24	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5]-3:C[5]-3:C-4:	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]H)(CC3)	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]H)(CC3){1|B<4>,1|C<4>,1|N<2>,1|O<2>}	109.5433	1.314	3	109.7978	2.045	12	109.9326	5.111	24	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5]-3:C[5]-3:C-4:	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]H)(CC3)	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]H)(CC3){1|B<4>,1|C<4>,1|N<2>,1|S<2>}	110.1207	1.908	3	109.7978	2.045	12	109.9326	5.111	24	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5]-3:C[5]-3:C-4:	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]H)(CC3)	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]H)(CC3){1|B<4>,1|C<4>,1|N<3>,1|S<1>}	110.0547	2.034	3	109.7978	2.045	12	109.9326	5.111	24	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5]-3:C[5]-3:C-4:	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]H)(CC3)	C(C[5]N[5,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]H)(CC3){1|B<4>,1|C<4>,1|O<2>,2|H<1>}	109.4727	1.110	3	109.7978	2.045	12	109.9326	5.111	24	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5]-3:N[5]-3:C-4:	C(C[5]N[5,5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]C[5,5]C[5])(N[5]C[6a]Ge[5])(CC3)	C(C[5]N[5,5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]C[5,5]C[5])(N[5]C[6a]Ge[5])(CC3){1|Rh<4>,1|Rh<6>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	110.7035	3.139	6	110.8276	8.610	9	110.8276	8.610	9	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5]-3:N[5]-3:C-4:	C(C[5]N[5,5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]C[5,5]C[5])(N[5]C[6a]Ge[5])(CC3)	C(C[5]N[5,5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5]C[5,5]C[5])(N[5]C[6a]Ge[5])(CC3){2|Ir<6>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	111.0757	3.111	3	110.8276	8.610	9	110.8276	8.610	9	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5a]-3:C[5]-3:C-4:	C(C[5]N[5,5a]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(CC3)	C(C[5]N[5,5a]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(CC3){1|C<4>,1|O<2>,3|C<3>}	109.9393	2.367	3	109.9393	5.603	3	109.6477	2.848	6	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5a]-3:C[5]-3:C-4:	C(C[5]N[5,5a]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]H)(CC3)	C(C[5]N[5,5a]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]H)(CC3){1|B<4>,1|C<4>,1|O<1>,1|O<2>}	109.3560	1.123	3	109.3560	1.261	3	109.6477	2.848	6	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,6,6a]-3:C[5]-3:C-4:	C(C[5]N[5,6,6a]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CC3)	C(C[5]N[5,6,6a]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CC3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	109.8042	1.183	6	109.8042	1.399	6	109.8042	1.399	6	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CC[5]CC)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CC[5]CC)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CC3){1|B<4>,1|C<4>}	108.5260	1.981	2	108.5260	3.926	2	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]B[4,5]C[6a])(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]B[4,5]C[6a])(C[5]C[5]H)(CC3){1|C<4>,1|N<3>,1|O<2>,2|C<3>}	109.9553	5.833	3	109.9553	34.027	3	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5,5]Co)(C[5]C[5,5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5,5]Co)(C[5]C[5,5]H)(CC3){1|N<3>,3|C<3>}	110.5232	1.729	6	110.5232	2.990	6	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Dy)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Dy)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>}	110.1430	1.717	3	110.1430	2.948	3	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Er)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Er)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>}	110.0523	1.918	3	110.0523	3.681	3	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Ir)(C[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Ir)(C[5]N[5]H)(CC3){1|C<4>,1|S<2>}	109.6077	1.439	3	109.6077	2.069	3	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Pt)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Pt)(C[5]C[5]H)(CC3){1|C<3>,1|C<4>,1|O<2>}	109.4145	3.621	6	109.4145	13.111	6	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Ru)(C[5]N[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Ru)(C[5]N[5]H)(CC3){1|C<4>,1|P<4>}	109.0309	0.925	8	109.0309	0.856	8	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]B[5])(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]B[5])(C[5]C[5]H)(CC3){1|C<4>,1|N<2>,3|C<3>}	110.9907	0.968	3	110.9907	0.936	3	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]C[5])(C[5]B[5]P)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]C[5])(C[5]B[5]P)(CC3){2|H<1>,3|C<3>}	111.2167	4.679	3	111.2167	21.896	3	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]Ge[5])(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]Ge[5])(C[5]C[5]H)(CC3){1|Mg<4>,1|C<4>,1|N<3>,2|C<3>}	110.6730	5.397	3	110.6730	29.129	3	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]P[5])(C[5]P[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]P[5])(C[5]P[5]H)(CC3){1|Cl<1>,1|C<4>,2|C<3>}	111.0247	1.325	3	111.0247	1.754	3	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CC3){1|B<4>,1|C<4>}	109.9829	0.450	9	109.9829	0.203	9	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Cr)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Cr)(C[5]C[5]H)(CC3){1|B<4>,1|C<4>}	109.7927	1.193	44	109.7927	1.424	44	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Cu)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Cu)(C[5]C[5]H)(CC3){1|H<1>,1|P<4>}	109.5893	1.069	9	109.5893	1.144	9	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Li)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Li)(C[5]C[5]H)(CC3){1|B<4>,1|H<1>}	109.7963	1.146	15	109.8427	0.887	32	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Li)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Li)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>}	109.7240	0.758	3	109.8427	0.887	32	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Li)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Li)(C[5]C[5]H)(CC3){1|Li<4>,1|C<4>}	109.9123	0.808	3	109.8427	0.887	32	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Li)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Li)(C[5]C[5]H)(CC3){2|Li<3>,1|C<4>}	109.9194	0.806	11	109.8427	0.887	32	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Mg)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Mg)(C[5]C[5]H)(CC3){1|B<4>,1|C<4>}	109.7032	0.670	44	109.6740	0.551	55	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Mg)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Mg)(C[5]C[5]H)(CC3){2|C<4>}	109.5573	1.013	11	109.6740	0.551	55	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Mo)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Mo)(C[5]C[5]H)(CC3){1|C<4>}	109.0541	0.718	12	109.0541	0.516	12	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CC3){2|C<4>}	109.5768	0.721	9	109.5768	0.520	9	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Pd)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Pd)(C[5]C[5]H)(CC3){1|C<3>,1|C<4>}	110.0152	3.032	12	110.1894	5.356	30	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Pd)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Pd)(C[5]C[5]H)(CC3){1|Pd<4>,1|H<1>}	110.5665	1.855	12	110.1894	5.356	30	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Pd)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Pd)(C[5]C[5]H)(CC3){2|C<4>}	109.7837	1.631	6	110.1894	5.356	30	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Re)(C[5]C[5]C)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Re)(C[5]C[5]C)(CC3){1|C<4>}	109.6648	1.336	6	109.6648	1.786	6	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Re)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Re)(C[5]C[5]H)(CC3){1|C<4>}	109.5488	1.062	12	109.5488	1.128	12	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Ti)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Ti)(C[5]C[5]H)(CC3){1|C<4>}	109.4195	0.930	17	109.4195	0.865	17	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CC3){1|B<4>,1|C<4>}	109.6025	0.765	54	109.5869	0.625	66	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CC3){2|C<4>}	109.5168	0.929	12	109.5869	0.625	66	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]P[5,5]C[6a])(C[5]P[5,5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]P[5,5]C[6a])(C[5]P[5,5]H)(CC3){1|N<3>,3|C<3>}	111.1547	4.398	6	111.1547	19.339	6	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CPdHH)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]C[5]Pd)(C[5]S[5]H)(CC3)	C(C[5]C[5]N[5])(CPdHH)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]C[5]Pd)(C[5]S[5]H)(CC3){1|N<2>}	109.7875	2.369	4	109.7875	5.612	4	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5])(CPdHH)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]N[5,6]Pd)(C[5]C[5,6]H)(CC3)	C(C[5]C[5]N[5])(CPdHH)(CH3)2	C(CC[5]CC)(H)3	C[5](N[5]N[5,6]Pd)(C[5]C[5,6]H)(CC3){1|C<3>,1|N<2>}	109.9300	1.476	2	109.9300	2.180	2	109.7657	2.316	359	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Cu)(N[5]N[5]H)(CC3)	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Cu)(N[5]N[5]H)(CC3){1|C<3>}	109.5428	2.237	15	109.3893	3.994	21	109.3993	4.039	24	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Cu)(N[5]N[5]H)(CC3)	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[5]Cu)(N[5]N[5]H)(CC3){1|Cu<4>,1|C<3>}	109.0057	1.312	6	109.3893	3.994	21	109.3993	4.039	24	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]B[5])(N[5]N[5]H)(CC3)	C(C[5]N[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]B[5])(N[5]N[5]H)(CC3){1|O<2>,3|C<3>}	109.4690	2.550	3	109.4690	6.500	3	109.3993	4.039	24	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[3,5]-3:C[5,6]-3:C-4:	C(C[5]C[5,6]P[3,5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[3,5]C[3,5,6]C[3,6])(C[5,6]N[5,6]N[6])(CC3)	C(C[5]C[5,6]P[3,5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[3,5]C[3,5,6]C[3,6])(C[5,6]N[5,6]N[6])(CC3){1|C<4>,5|C<3>}	110.3753	2.490	3	110.3753	6.201	3	110.3753	6.201	3	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5]-3:C[5]-3:C-4:	C(C[5]C[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5]Pb)(C[5]C[5]C)(CC3)	C(C[5]C[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5]Pb)(C[5]C[5]C)(CC3){2|C<4>}	110.9065	0.540	6	110.9065	0.291	6	111.0598	4.408	26	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5]-3:C[5]-3:C-4:	C(C[5]C[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5]Pt)(C[5]P[5]C)(CC3)	C(C[5]C[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5]Pt)(C[5]P[5]C)(CC3){1|C<4>}	111.5278	2.967	12	111.5278	8.806	12	111.0598	4.408	26	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5]-3:C[5]-3:C-4:	C(C[5]C[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5]Tm)(C[5]C[5]C)(CC3)	C(C[5]C[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5]Tm)(C[5]C[5]C)(CC3){2|C<4>}	110.9573	0.995	3	110.9573	0.990	3	111.0598	4.408	26	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5]-3:C[5]-3:C-4:	C(C[5]C[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[6a]C[5])(C[5]P[5]Al)(CC3)	C(C[5]C[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[6a]C[5])(C[5]P[5]Al)(CC3){5|C<3>}	110.1824	0.902	5	110.1824	0.813	5	111.0598	4.408	26	109.8408	2.774	985	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:4:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:P[5]-4:C-4:	C(C[5]C[5,5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,5]C[5,5]Se[5])(P[5]C[6a]Se[5]Se)(CC3)	C(C[5]C[5,5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,5]C[5,5]Se[5])(P[5]C[6a]Se[5]Se)(CC3){1|P<4>,3|C<3>}	110.8222	2.037	6	110.8222	4.148	6	110.8222	4.148	6	110.7628	2.344	12	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:4:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6]-3:P[5]-4:C-4:	C(C[5]C[5,6]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,6]N[5,6]N[6])(P[5]C[5]AuC)(CC3)	C(C[5]C[5,6]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,6]N[5,6]N[6])(P[5]C[5]AuC)(CC3){4|C<3>}	110.3253	1.092	3	110.3253	1.193	3	110.3253	1.193	3	110.7628	2.344	12	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	3:4:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:P[5]-4:C-4:	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]B[5])(P[5]C[5]CC)(CC3)	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]C[6a]B[5])(P[5]C[5]CC)(CC3){2|H<1>,4|C<3>}	111.0817	0.936	3	111.0817	0.875	3	111.0817	0.875	3	110.7628	2.344	12	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[3x5]-4:N[5]-2:C-4:	C(C[5]C[3x5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[3x5]C[5,6a]C[3x5]C[5])(N[5]O[5])(CC3)	C(C[5]C[3x5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[3x5]C[5,6a]C[3x5]C[5])(N[5]O[5])(CC3){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	109.4507	1.202	6	109.4507	1.446	6	109.4507	1.446	6	109.7107	5.010	25	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-4:N[5]-2:C-4:	C(C[5]C[5,5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a])(CC3)	C(C[5]C[5,5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a])(CC3){1|N<3>,3|C<3>,4|H<1>}	111.0713	3.652	3	111.0713	13.335	3	111.0713	13.335	3	109.7107	5.010	25	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:S[5]-2:C-4:	C(C[5]C[5]S[5])(CC[6a]CO)(CHHO)(CH3)	C(CC[5]CC)(H)3	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC3)	C(C[5]C[5]S[5])(CC[6a]CO)(CHHO)(CH3)	C(CC[5]CC)(H)3	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC3){2|C<3>}	109.6790	0.000	1	109.6790	0.000	1	109.6790	0.000	1	109.7107	5.010	25	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5]-4:N[5]-2:C-4:	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5,6]PdC)(N[5]C[5,6])(CC3)	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5,6]PdC)(N[5]C[5,6])(CC3){1|C<3>,1|N<3>}	109.5178	1.415	9	109.5178	2.001	9	109.5447	5.711	15	109.7107	5.010	25	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5]-4:N[5]-2:C-4:	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5,6a]C[6a]Rh)(N[5]C[5,6a])(CC3)	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5,6a]C[6a]Rh)(N[5]C[5,6a])(CC3){1|N<2>,3|C<3>}	109.2773	2.316	3	109.2773	5.363	3	109.5447	5.711	15	109.7107	5.010	25	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5]-4:N[5]-2:C-4:	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5]CC)(N[5]B[5])(CC3)	C(C[5]N[5]P[5])(CH3)3	C(CC[5]CC)(H)3	C[5](P[5]C[5]CC)(N[5]B[5])(CC3){2|C<3>,2|H<1>}	109.8927	5.130	3	109.8927	26.318	3	109.5447	5.711	15	109.7107	5.010	25	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[4,5]-4:C[5]-3:C-4:	C(C[5]B[4,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](B[4,5]N[4]N[5]O[4])(C[5]C[5]H)(CC3)	C(C[5]B[4,5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](B[4,5]N[4]N[5]O[4])(C[5]C[5]H)(CC3){1|C<4>,3|C<3>}	109.9270	2.743	3	109.9270	7.524	3	109.9270	7.524	3	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]CC)(CH3)2	C(CC[5]CC)(H)3	C[5](C[5]C[5]RuH)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CC[5]CC)(CH3)2	C(CC[5]CC)(H)3	C[5](C[5]C[5]RuH)(C[5]C[5]H)(CC3){2|H<1>}	108.8740	1.158	4	108.8740	1.342	4	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]AlH)(C[5]C[5]C)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]AlH)(C[5]C[5]C)(CC3){1|C<4>,1|H<1>}	111.5020	0.915	3	111.5020	0.837	3	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C[6]H)(C[5]C[5]C[6])(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]C[6]H)(C[5]C[5]C[6])(CC3){2|H<1>,6|C<4>}	110.8383	0.843	6	110.8383	0.710	6	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]CdH)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]CdH)(C[5]C[5]H)(CC3){2|C<4>}	110.0047	0.983	3	110.0047	0.967	3	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]GaC)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]GaC)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>}	111.1877	1.217	6	111.1877	1.482	6	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]GaH)(C[5]C[5]C)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]GaH)(C[5]C[5]C)(CC3){1|C<4>,1|H<1>}	111.2053	1.248	3	111.2053	1.558	3	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]GaH)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]GaH)(C[5]C[5]H)(CC3){2|C<4>}	109.6943	1.485	3	109.6943	2.207	3	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC3){1|C<4>,1|H<1>}	111.3660	4.132	6	111.3660	17.072	6	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC3){1|B<3>,1|H<1>}	109.8437	1.103	3	109.9737	0.970	12	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>}	110.1667	1.488	3	109.9737	0.970	12	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC3){2|C<4>}	109.9423	0.853	6	109.9737	0.970	12	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5a]C[5]H)(C[5]C[5,5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[5a]C[5]H)(C[5]C[5,5]H)(CC3){1|C<3>,1|C<4>,1|O<1>,2|O<2>}	109.9033	1.303	3	109.9033	1.698	3	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[6]N[5]O)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]C[6]N[5]O)(C[5]C[5]H)(CC3){1|Pt<6>,1|C<3>,1|C<4>,1|N<3>}	109.9242	4.190	6	109.9242	17.554	6	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]Ga[4]C[5]C)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]Ga[4]C[5]C)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>,1|I<1>,2|I<2>}	111.1035	1.093	6	111.0387	0.933	12	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]Ga[4]C[5]C)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]Ga[4]C[5]C)(C[5]C[5]H)(CC3){1|Cl<1>,2|Cl<2>,1|C<4>,1|H<1>}	110.9738	0.921	6	111.0387	0.933	12	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]P[5,5]CH)(C[5]P[5,5]O)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]P[5,5]CH)(C[5]P[5,5]O)(CC3){1|C<3>,1|C<4>}	111.3167	0.720	6	111.3167	0.519	6	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]P[5]CH)(C[5]C[5]O)(CC3)	C(C[5]C[5]2)(CH3)3	C(CC[5]CC)(H)3	C[5](C[5]P[5]CH)(C[5]C[5]O)(CC3){1|C<3>}	111.4333	0.646	6	111.4333	0.418	6	110.6452	3.480	79	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Ge[5]-4:C[5]-3:C-4:	C(C[5]Ge[5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](Ge[5]N[5]MgN)(C[5]C[5]H)(CC3)	C(C[5]Ge[5]C[5])(CH3)3	C(CC[5]CC)(H)3	C[5](Ge[5]N[5]MgN)(C[5]C[5]H)(CC3){1|C<3>,1|C<4>}	110.4793	1.850	3	110.4793	3.422	3	110.4793	3.422	3	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-4:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Li2)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Li2)(C[5]C[5]H)(CC3){1|C<4>}	109.8720	1.555	3	110.0653	0.841	15	110.0653	0.841	15	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-4:C[5]-3:C-4:	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Li2)(C[5]C[5]H)(CC3)	C(C[5]C[5]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](N[5]N[5]Li2)(C[5]C[5]H)(CC3){1|Li<3>,1|C<4>}	110.1137	0.786	12	110.0653	0.841	15	110.0653	0.841	15	110.5317	3.137	100	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	6:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5x3,6x5,20x6]-6:N[5]-3:C-4:	C(C[5]C[5x3,6x5,20x6]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(N[5]C[6a]B[5])(CC3)	C(C[5]C[5x3,6x5,20x6]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(N[5]C[6a]B[5])(CC3){2|C<3>,2|O<2>,4|H<1>,5|B<6>}	111.2928	4.860	6	111.3492	17.866	12	111.3492	17.866	12	111.3492	17.866	12	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:1:1:1:	6:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5x3,6x5,20x6]-6:N[5]-3:C-4:	C(C[5]C[5x3,6x5,20x6]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(N[5]C[6a]B[5])(CC3)	C(C[5]C[5x3,6x5,20x6]N[5])(CH3)3	C(CC[5]CC)(H)3	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(N[5]C[6a]B[5])(CC3){3|C<3>,4|H<1>,5|B<6>}	111.4057	3.959	6	111.3492	17.866	12	111.3492	17.866	12	111.3492	17.866	12	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:2:1:1:	4:2:4:	C[5]-3:C-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:S[5]-2:C-4:	C(C[5]C[5]S[5])(CC[6a]CO)(CHHO)(CH3)	C(CC[5]CC)(OH)(H)2	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC3)	C(C[5]C[5]S[5])(CC[6a]CO)(CHHO)(CH3)	C(CC[5]CC)(OH)(H)2	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC3){2|C<3>}	105.5970	0.000	1	105.5970	0.000	1	105.5970	0.000	1	105.5970	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:2:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(CHHO)(CC3)	C(CC[5]CC)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CCHH)(CHHO)(CC3)	C(CC[5]CC)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC3){4|H<1>}	106.5020	0.492	2	106.5020	0.242	2	106.5020	0.242	2	106.5020	0.242	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:4:1:1:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(CHHO)(CC3)	C(CC[5]CC)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CCHH)(CHHO)(CC3)	C(CC[5]CC)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC3){4|H<1>}	108.9495	0.455	2	108.9495	0.207	2	108.9495	0.207	2	108.9495	0.207	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:4:4:4:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C-4:C-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CCHH)(CHHO)(CC3)	C(CC[5]CC)(CCHH)(CCHO)(CHHO)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CCHH)(CHHO)(CC3)	C(CC[5]CC)(CCHH)(CCHO)(CHHO)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC3){4|H<1>}	109.9705	0.037	2	109.9705	0.001	2	109.9705	0.001	2	110.3870	0.262	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:4:4:4:	4:4:4:4:	4:3:4:	C[5]-3:C-4:C-4:C-4:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]2)(CC[5]CC)(CH3)2	C(C[5]C[5]2Ru)(CC[5]CC)(CH3)2	C[5](C[5]C[5]RuH)(C[5]C[5]H)(CC3)	C(C[5]C[5]2)(CC[5]CC)(CH3)2	C(C[5]C[5]2Ru)(CC[5]CC)(CH3)2	C[5](C[5]C[5]RuH)(C[5]C[5]H)(CC3){2|H<1>}	110.8035	0.299	2	110.8035	0.089	2	110.8035	0.089	2	110.3870	0.262	4	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	3:5:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-5:C-4:C-4:	C-4:H-1:H-1:H-1:	P[5]-3:C[5]-3:C-4:	C(C[5]C[5]P[5])(CTmH3)(CH3)2	C(CC[5]CC)(H)3	C[5](P[5]C[5]Tm)(C[5]C[5]C)(CC3)	C(C[5]C[5]P[5])(CTmH3)(CH3)2	C(CC[5]CC)(H)3	C[5](P[5]C[5]Tm)(C[5]C[5]C)(CC3){2|C<4>}	111.7450	2.758	2	111.7450	7.605	2	111.7450	7.605	2	111.7450	7.605	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	4:3:1:1:	4:3:3:4:	3:3:4:	C-4:C[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:C-4:	N[5]-3:N[5]-3:C-4:	C(CC[6a]2C[5])(C[5]N[5]2)(H)2	C(C[5]C[5,6]C[5]Li)(C[6a]C[6a]2)2(CC[5]HH)	C[5](N[5]C[5]Li)(N[5]C[5]C)(CCHH)	C(CC[6a]2C[5])(C[5]N[5]2)(H)2	C(C[5]C[5,6]C[5]Li)(C[6a]C[6a]2)2(CC[5]HH)	C[5](N[5]C[5]Li)(N[5]C[5]C)(CCHH){2|H<1>}	114.8990	0.000	1	114.8990	0.000	1	114.8990	0.000	1	114.8990	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	4:3:1:1:	4:4:1:1:	4:3:4:	C-4:C[5]-3:H-1:H-1:	C[3x5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(CC[3x5]HH)(C[5]C[5]2)(H)2	C(C[3x5]C[5,5]3)(CC[5]HH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]C)(CCHH)	C(CC[3x5]HH)(C[5]C[5]2)(H)2	C(C[3x5]C[5,5]3)(CC[5]HH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]C)(CCHH){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	115.0610	0.000	1	115.0610	0.000	1	115.0610	0.000	1	114.1650	1.606	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	4:3:1:1:	4:4:1:1:	4:3:4:	C-4:C[5]-3:H-1:H-1:	C[6,6]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C(CC[6,6]HH)(C[5]C[5]2)(H)2	C(C[6,6]C[3x6]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)	C(CC[6,6]HH)(C[5]C[5]2)(H)2	C(C[6,6]C[3x6]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH){1|O<1>,2|H<1>}	113.2690	0.000	1	113.2690	0.000	1	113.2690	0.000	1	114.1650	1.606	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	4:3:4:1:	4:4:1:1:	3:3:4:	C[5]-4:C[5]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CC[5]2H)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CC[5]CH)	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CC[5]2H)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CC[5]CH){2|H<1>}	112.2178	1.245	5	112.2178	1.550	5	112.2178	1.550	5	112.1284	1.049	8	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	4:3:4:1:	4:4:1:1:	3:3:4:	P-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C(PC[6a]2Pd)(C[5]C[5]2)(CCHH)(H)	C(CC[6a]HP)(CC[5]HP)(H)2	C[5](C[5]C[5,6a]O)2(CCHP)	C(PC[6a]2Pd)(C[5]C[5]2)(CCHH)(H)	C(CC[6a]HP)(CC[5]HP)(H)2	C[5](C[5]C[5,6a]O)2(CCHP){2|C<3>}	111.8465	0.967	2	111.8465	0.934	2	111.8465	0.934	2	112.1284	1.049	8	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	4:3:4:1:	4:4:1:1:	3:3:4:	P-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C(PC[6a]2Mo)(C[5]N[5]2)(CCHH)(H)	C(CC[5]HP)(CH3)(H)2	C[5](N[5]C[5]Mo)(N[5]C[5]C)(CCHP)	C(PC[6a]2Mo)(C[5]N[5]2)(CCHH)(H)	C(CC[5]HP)(CH3)(H)2	C[5](N[5]C[5]Mo)(N[5]C[5]C)(CCHP){2|H<1>}	112.2450	0.000	1	112.2450	0.000	1	112.2450	0.000	1	112.1284	1.049	8	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	4:3:4:2:	4:1:1:1:	4:3:4:	C[5,5]-4:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[5]-4:N[5]-3:C-4:	C(C[5,5]C[5,5]N[5]O[5])(C[5]C[5]N[5])(CH3)(OH)	C(CC[5,5]C[5]O)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5,5]CO)	C(C[5,5]C[5,5]N[5]O[5])(C[5]C[5]N[5])(CH3)(OH)	C(CC[5,5]C[5]O)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5,5]CO){4|C<4>}	106.4880	0.000	1	106.4880	0.000	1	106.4880	0.000	1	106.4880	0.000	1	111.1206	5.532	3746	111.1341	5.593	3815
490	490	818	0:SP3_SP2_SP3	C	C	C[5]	5:3:4:4:	4:1:1:1:	4:3:3:	C[3x3,4,3x5,14x6]-5:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5]-3:C[5]-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[5](CC[3x3,4,3x5,14x6]CC)(C[5]C[5]H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[5](CC[3x3,4,3x5,14x6]CC)(C[5]C[5]H)2{3|H<1>}	108.6980	2.551	2	108.6980	6.509	2	108.6980	6.509	2	108.6980	6.509	2	111.1206	5.532	3746	111.1341	5.593	3815
490	490	830	0:SP3_SP-NON_SP3	C	C	F	2:4:1:1:	2:4:1:1:	4:	I-2:C-4:F-1:F-1:	O-2:C-4:F-1:F-1:	C-4:	C(IC[6a])(CFFO)(F)2	C(OC[6a])(CFFI)(F)2	F(CCFI)	C(IC[6a])(CFFO)(F)2	C(OC[6a])(CFFI)(F)2	F(CCFI)	109.0695	0.636	2	109.0695	0.404	2	109.0695	0.404	2	108.7135	0.305	4	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	2:4:1:1:	2:4:1:1:	4:	O-2:C-4:F-1:F-1:	I-2:C-4:F-1:F-1:	C-4:	C(OC[6a])(CFFI)(F)2	C(IC[6a])(CFFO)(F)2	F(CCFO)	C(OC[6a])(CFFI)(F)2	C(IC[6a])(CFFO)(F)2	F(CCFO)	108.3575	0.056	2	108.3575	0.003	2	108.3575	0.003	2	108.7135	0.305	4	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	2:4:1:1:	4:4:1:1:	4:	I-2:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(IC[6a])(CCFF)(F)2	C(CFFI)(CF3)(F)2	F(CCFI)	C(IC[6a])(CCFF)(F)2	C(CFFI)(CF3)(F)2	F(CCFI)	109.3655	0.248	2	109.3655	0.062	2	109.3655	0.062	2	109.3655	0.062	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:3:4:1:	4:4:4:4:	4:	C[6]-3:C[6]-3:C-4:F-1:	C-4:C-4:C-4:C-4:	C-4:	C(C[6]C[6]N[6])2(CC3)(F)	C(CC[6]2F)(CH3)3	F(CC[6]2C)	C(C[6]C[6]N[6])2(CC3)(F)	C(CC[6]2F)(CH3)3	F(CC[6]2C)	104.3765	0.842	2	104.3765	0.709	2	106.5290	2.966	6	106.5290	2.966	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:3:4:1:	4:4:4:4:	4:	C[6]-3:C[6]-3:C-4:F-1:	C-4:C-4:C-4:C-4:	C-4:	C(C[6]C[6]N[6])2(CC3)(F)	C(CC[6]2F)(CNiHH)(CH3)2	F(CC[6]2C)	C(C[6]C[6]N[6])2(CC3)(F)	C(CC[6]2F)(CNiHH)(CH3)2	F(CC[6]2C)	107.6052	0.271	4	107.6052	0.073	4	106.5290	2.966	6	106.5290	2.966	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	3:4:1:1:	4:	C-3:C-4:F-1:F-1:	C-3:C-4:F-1:F-1:	C-4:	C(CC[5]O)(CCFF)(F)2	C(CC[5]O)(CCFF)(F)2	F(CCCF)	C(CC[5]O)(CCFF)(F)2	C(CC[5]O)(CCFF)(F)2	F(CCCF)	107.2590	0.165	2	107.2590	0.027	2	107.2590	0.027	2	107.5072	1.780	40	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	3:4:1:1:	4:	C[5]-3:C-4:F-1:F-1:	C[5]-3:C-4:F-1:F-1:	C-4:	C(C[5]N[5]S[5])(CC[5]FF)(F)2	C(C[5]N[5]S[5])(CC[5]FF)(F)2	F(CC[5]CF)	C(C[5]N[5]S[5])(CC[5]FF)(F)2	C(C[5]N[5]S[5])(CC[5]FF)(F)2	F(CC[5]CF)	107.9430	0.447	2	107.9430	0.200	2	107.9430	0.200	2	107.5072	1.780	40	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]FF)(F)2	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	F(CC[6a]CF)	C(C[6a]C[6a,6a]C[6a])(CC[6a]FF)(F)2	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	F(CC[6a]CF)	105.8460	1.329	2	105.8460	1.767	2	106.9342	0.741	20	107.5072	1.780	40	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]FF)(F)2	F(CC[6a]CF)	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]FF)(F)2	F(CC[6a]CF)	107.2640	0.141	2	107.2640	0.020	2	106.9342	0.741	20	107.5072	1.780	40	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	F(CC[6a]CF)	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	F(CC[6a]CF)	107.0291	0.798	16	107.0291	0.637	16	106.9342	0.741	20	107.5072	1.780	40	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:F-1:H-1:	C[6a]-3:C-4:F-1:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]FH)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(F)(H)	F(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]FH)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(F)(H)	F(CC[6a]CH)	106.7998	0.361	4	106.7998	0.131	4	106.7998	0.131	4	107.5072	1.780	40	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:F-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(H)2	F(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]HH)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(H)2	F(CC[6a]CH)	107.0920	0.663	2	107.0920	0.440	2	107.0920	0.440	2	107.5072	1.780	40	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	3:4:1:1:	4:	N[4]-3:C-4:F-1:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(N[4]C[4]O[4])(CC[6a]HH)(F)2	C(C[6a]C[6a]2)(CN[4]FF)(H)2	F(CN[4]CF)	C(N[4]C[4]O[4])(CC[6a]HH)(F)2	C(C[6a]C[6a]2)(CN[4]FF)(H)2	F(CN[4]CF)	111.6170	1.195	2	111.6170	1.428	2	111.6170	1.428	2	107.5072	1.780	40	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	3:4:1:1:	4:	N[5a]-3:C-4:F-1:F-1:	N[5a]-3:C-4:F-1:F-1:	C-4:	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	F(CN[5a]CF)	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	F(CN[5a]CF)	108.3230	0.786	8	108.3230	0.617	8	108.3230	0.617	8	107.5072	1.780	40	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	3:4:3:1:	4:	C[6a]-3:C-4:F-1:H-1:	N[5]-3:C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CN[5]CH)(F)(H)	C(N[5]C[5]2)(CC[6a]FH)(CNO)(H)	F(CC[6a]CH)	C(C[6a]C[6a]2)(CN[5]CH)(F)(H)	C(N[5]C[5]2)(CC[6a]FH)(CNO)(H)	F(CC[6a]CH)	105.8485	0.359	2	105.8485	0.129	2	105.8485	0.129	2	105.8485	0.129	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:F-1:F-1:	N[5a]-3:C-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(F)2	C(N[5a]C[5a]N[5a])(CC[6a]FF)(CCHH)(H)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CN[5a]CH)(F)2	C(N[5a]C[5a]N[5a])(CC[6a]FF)(CCHH)(H)	F(CC[6a]CF)	109.6195	0.238	2	109.6195	0.057	2	109.6195	0.057	2	109.1173	0.785	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:F-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(CHHS)(H)	F(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]CH)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(CHHS)(H)	F(CC[6a]CH)	108.1130	0.000	1	108.1130	0.000	1	108.1130	0.000	1	109.1173	0.785	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:F-1:F-1:	C-4:Br-1:F-1:F-1:	C-4:	C(CC[6a]C)(CBrFF)(F)2	C(CCFF)(Br)(F)2	F(CCCF)	C(CC[6a]C)(CBrFF)(F)2	C(CCFF)(Br)(F)2	F(CCCF)	106.3195	0.670	4	106.3195	0.449	4	106.3195	0.449	4	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CC[5a]C[5])(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CC[5a]C[5])(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	106.9335	1.149	2	106.9335	1.320	2	106.1938	2.240	11	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CC[5a]O)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CC[5a]O)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	107.3845	3.084	2	107.3845	9.509	2	106.1938	2.240	11	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CC[6a]C)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CC[6a]C)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	106.5020	1.236	2	106.5020	1.528	2	106.1938	2.240	11	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CIrC)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CIrC)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	104.8150	0.252	3	104.8150	0.064	3	106.1938	2.240	11	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CIrF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CIrF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	106.0235	0.177	2	106.0235	0.032	2	106.1938	2.240	11	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:F-1:H-1:	C-4:F-1:F-1:F-1:	C-4:	C(CN[5]O)(CF3)(F)(H)	C(CCFH)(F)3	F(CCCH)	C(CN[5]O)(CF3)(F)(H)	C(CCFH)(F)3	F(CCCH)	105.9485	0.680	2	105.9485	0.462	2	105.9485	0.462	2	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	C[5]-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5]N[5]S[5])(CF3)(F)2	C(CC[5]FF)(F)3	F(CC[5]CF)	C(C[5]N[5]S[5])(CF3)(F)2	C(CC[5]FF)(F)3	F(CC[5]CF)	107.9120	0.580	2	107.9120	0.336	2	107.9120	0.336	2	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5a]C[5a,6a]N[5a])(CF3)(F)2	C(CC[5a]FF)(F)3	F(CC[5a]CF)	C(C[5a]C[5a,6a]N[5a])(CF3)(F)2	C(CC[5a]FF)(F)3	F(CC[5a]CF)	106.8778	0.258	4	106.8778	0.067	4	103.9360	32.114	6	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5a]C[5a]O[5a])(CF3)(F)2	C(CC[5a]FF)(F)3	F(CC[5a]CF)	C(C[5a]C[5a]O[5a])(CF3)(F)2	C(CC[5a]FF)(F)3	F(CC[5a]CF)	98.0526	7.519	2	98.0526	56.528	2	103.9360	32.114	6	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	C[6]-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[6]C[5a,6]2)(CF3)(F)2	C(CC[6]FF)(F)3	F(CC[6]CF)	C(C[6]C[5a,6]2)(CF3)(F)2	C(CC[6]FF)(F)3	F(CC[6]CF)	105.8430	0.768	2	105.8430	0.590	2	105.8430	0.590	2	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[6a]C[6a]2)(CF3)(F)2	C(CC[6a]FF)(F)3	F(CC[6a]CF)	C(C[6a]C[6a]2)(CF3)(F)2	C(CC[6a]FF)(F)3	F(CC[6a]CF)	106.3678	1.322	4	106.3678	1.749	4	106.8093	1.064	8	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[6a]N[6a]2)(CF3)(F)2	C(CC[6a]FF)(F)3	F(CC[6a]CF)	C(C[6a]N[6a]2)(CF3)(F)2	C(CC[6a]FF)(F)3	F(CC[6a]CF)	107.2507	0.463	4	107.2507	0.214	4	106.8093	1.064	8	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	P-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PC[6a]2)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PC[6a]2)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	105.6705	0.045	2	105.6705	0.002	2	105.4287	1.029	4	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:1:1:1:	4:	P-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PPtC)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PPtC)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	105.1870	1.689	2	105.1870	2.851	2	105.4287	1.029	4	105.9647	6.223	39	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:2:1:1:	4:	C-3:C-4:F-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CC[6a]C)(CHHO)(F)(H)	C(CCFH)(OH)(H)2	F(CCCH)	C(CC[6a]C)(CHHO)(F)(H)	C(CCFH)(OH)(H)2	F(CCCH)	105.4190	0.000	1	105.4190	0.000	1	105.4190	0.000	1	108.2496	2.638	7	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:2:1:1:	4:	N[5a]-3:C-4:F-1:F-1:	C-4:O-2:F-1:F-1:	C-4:	C(N[5a]C[5a]N[5a])(CFFO)(F)2	C(CN[5a]FF)(OC[6a])(F)2	F(CN[5a]CF)	C(N[5a]C[5a]N[5a])(CFFO)(F)2	C(CN[5a]FF)(OC[6a])(F)2	F(CN[5a]CF)	108.3975	1.257	4	108.3975	1.581	4	108.3975	1.581	4	108.2496	2.638	7	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:2:1:1:	4:	N[5a]-3:C-4:F-1:F-1:	C-4:S-2:F-1:F-1:	C-4:	C(N[5a]C[5a]N[5a])(CFFS)(F)2	C(CN[5a]FF)(SC[6a])(F)2	F(CN[5a]CF)	C(N[5a]C[5a]N[5a])(CFFS)(F)2	C(CN[5a]FF)(SC[6a])(F)2	F(CN[5a]CF)	109.3690	0.693	2	109.3690	0.480	2	109.3690	0.480	2	108.2496	2.638	7	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CFF)(F)2	F(CC[6a]CF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CFF)(F)2	F(CC[6a]CF)	107.3280	0.228	2	107.3280	0.052	2	107.3280	0.052	2	107.3267	0.026	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CHHN)(F)(H)	C(CC[6a]FH)(NHS)(H)2	F(CC[6a]CH)	C(C[6a]C[6a]2)(CHHN)(F)(H)	C(CC[6a]FH)(NHS)(H)2	F(CC[6a]CH)	107.3240	0.000	1	107.3240	0.000	1	107.3240	0.000	1	107.3267	0.026	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:3:3:1:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:C-3:N-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(COO)(NCC)(H)	F(CC[6a]CH)	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(COO)(NCC)(H)	F(CC[6a]CH)	105.4018	0.397	5	105.4018	0.158	5	105.4018	0.158	5	105.4018	0.158	5	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[5]O)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CC[5]O)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	105.3945	1.375	2	105.3945	1.892	2	107.0823	2.394	12	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[5]O)(CCFF)(F)2	C(CC[5]FH)(CCFF)(F)2	F(CCCF)	C(CC[5]O)(CCFF)(F)2	C(CC[5]FH)(CCFF)(F)2	F(CCCF)	107.7780	0.311	2	107.7780	0.097	2	107.0823	2.394	12	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[5a]C)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CC[5a]C)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	107.6848	0.766	4	107.6848	0.587	4	107.0823	2.394	12	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[5a]C[5])(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CC[5a]C[5])(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	106.9758	2.192	4	106.9758	4.806	4	107.0823	2.394	12	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[5]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[5]N[5]2)(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	F(CC[5]CF)	C(C[5]N[5]2)(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	F(CC[5]CF)	108.5305	0.368	2	108.5305	0.136	2	108.9395	0.275	4	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[5]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[5]N[5]S[5])(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	F(CC[5]CF)	C(C[5]N[5]S[5])(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	F(CC[5]CF)	109.3485	0.138	2	109.3485	0.019	2	108.9395	0.275	4	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[5]-3:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[5]C[5]2)(CCHH)(F)2	C(CC[5]FF)(CCHH)(H)2	F(CC[5]CF)	C(C[5]C[5]2)(CCHH)(F)2	C(CC[5]FF)(CCHH)(H)2	F(CC[5]CF)	107.8247	0.738	3	107.8247	0.544	3	107.8247	0.544	3	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CC[5a]CF)	C(C[5a]C[5a,6a]C[5a])(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CC[5a]CF)	106.2392	0.786	6	106.2392	0.617	6	107.4777	1.041	28	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CC[5a]CF)	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CC[5a]CF)	108.4603	0.574	4	108.4603	0.329	4	107.4777	1.041	28	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	C(CC[5a]FF)(CF3)(F)2	F(CC[5a]CF)	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	C(CC[5a]FF)(CF3)(F)2	F(CC[5a]CF)	108.2100	0.247	4	108.2100	0.061	4	107.4777	1.041	28	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[5a]C[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CC[5a]CF)	C(C[5a]C[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CC[5a]CF)	107.2834	0.793	8	107.2834	0.629	8	107.4777	1.041	28	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[5a]N[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CC[5a]CF)	C(C[5a]N[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CC[5a]CF)	108.1760	0.313	4	108.1760	0.098	4	107.4777	1.041	28	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[5a]N[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CF3)(F)2	F(CC[5a]CF)	C(C[5a]N[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CF3)(F)2	F(CC[5a]CF)	107.1440	1.211	2	107.1440	1.465	2	107.4777	1.041	28	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[6]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[6]C[5a,6]2)(CCFF)(F)2	C(CC[6]FF)(CF3)(F)2	F(CC[6]CF)	C(C[6]C[5a,6]2)(CCFF)(F)2	C(CC[6]FF)(CF3)(F)2	F(CC[6]CF)	106.3963	0.535	4	106.3963	0.286	4	106.3963	0.286	4	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[6a]C[6,6a]N[6a])(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	F(CC[6a]CF)	C(C[6a]C[6,6a]N[6a])(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	F(CC[6a]CF)	107.3410	0.332	2	107.3410	0.110	2	107.2567	1.078	89	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[6a]C[6a,6a]C[6,6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CC[6a]CF)	C(C[6a]C[6a,6a]C[6,6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CC[6a]CF)	107.5050	0.686	2	107.5050	0.470	2	107.2567	1.078	89	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CC[6a]CF)	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CC[6a]CF)	106.8076	1.353	10	106.8076	1.831	10	107.2567	1.078	89	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	F(CC[6a]CF)	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	F(CC[6a]CF)	106.4015	1.438	2	106.4015	2.067	2	107.2567	1.078	89	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CC[6a]CF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CC[6a]CF)	107.3844	0.975	45	107.3844	0.952	45	107.2567	1.078	89	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	F(CC[6a]CF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	F(CC[6a]CF)	106.4412	0.099	4	106.4412	0.010	4	107.2567	1.078	89	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[6a]C[6a]N[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CC[6a]CF)	C(C[6a]C[6a]N[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CC[6a]CF)	108.3950	0.185	2	108.3950	0.034	2	107.2567	1.078	89	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[6a]N[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	F(CC[6a]CF)	C(C[6a]N[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	F(CC[6a]CF)	107.2919	1.072	22	107.2919	1.149	22	107.2567	1.078	89	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(F)2	C(CC[6a]FF)(CCHH)(H)2	F(CC[6a]CF)	C(C[6a]C[6a]2)(CCHH)(F)2	C(CC[6a]FF)(CCHH)(H)2	F(CC[6a]CF)	106.9413	2.346	6	106.9413	5.504	6	106.9413	5.504	6	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:F-1:H-1:	B[5,5]-4:C-4:H-1:I-1:	C-4:	C(C[6a]C[6a]2)(CB[5,5]HI)(F)(H)	C(B[5,5]N[5,5]O[5]2)(CC[6a]FH)(H)(I)	F(CC[6a]CH)	C(C[6a]C[6a]2)(CB[5,5]HI)(F)(H)	C(B[5,5]N[5,5]O[5]2)(CC[6a]FH)(H)(I)	F(CC[6a]CH)	106.7585	3.262	2	106.7585	10.640	2	106.7585	10.640	2	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:C-4:F-1:H-1:	C-4:	C(C[6a]C[6a]2)(CCFH)(F)(H)	C(CC[6a]FH)(CCFH)(F)(H)	F(CC[6a]CH)	C(C[6a]C[6a]2)(CCFH)(F)(H)	C(CC[6a]FH)(CCFH)(F)(H)	F(CC[6a]CH)	106.7187	0.396	3	106.7187	0.156	3	106.7187	0.156	3	107.2870	1.395	151	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:2:2:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:O-2:O-2:	C-4:	C(C[6a]C[6a]2)(CCOO)(F)2	C(CC[6a]FF)(CF3)(OH)2	F(CC[6a]CF)	C(C[6a]C[6a]2)(CCOO)(F)2	C(CC[6a]FF)(CF3)(OH)2	F(CC[6a]CF)	108.4020	0.899	4	108.4020	0.808	4	108.4020	0.808	4	108.4020	0.808	4	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:3:1:	4:	C-3:C-4:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CC[5a]O)(CCHN)(F)2	C(CCFF)(CF3)(NHS)(H)	F(CCCF)	C(CC[5a]O)(CCHN)(F)2	C(CCFF)(CF3)(NHS)(H)	F(CCCF)	110.2715	2.543	2	110.2715	6.469	2	110.2715	6.469	2	107.9668	4.350	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:F-1:F-1:	C[5]-4:C-4:N-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[5]HN)(F)2	C(C[5]C[5]O[5]H)(CC[6a]FF)(NCH)(H)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CC[5]HN)(F)2	C(C[5]C[5]O[5]H)(CC[6a]FF)(NCH)(H)	F(CC[6a]CF)	108.9105	0.865	2	108.9105	0.748	2	108.9105	0.748	2	107.9668	4.350	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(CCFH)(NHS)(H)	F(CC[6a]CH)	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(CCFH)(NHS)(H)	F(CC[6a]CH)	106.5890	0.175	2	106.5890	0.031	2	106.3425	0.091	4	107.9668	4.350	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(CFHH)(NHS)(H)	F(CC[6a]CH)	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(CFHH)(NHS)(H)	F(CC[6a]CH)	106.0960	0.017	2	106.0960	0.000	2	106.3425	0.091	4	107.9668	4.350	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:S-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(CCHS)(F)(H)	C(CC[6a]FH)(SC[6a]OO)(CH3)(H)	F(CC[6a]CH)	C(C[6a]C[6a]2)(CCHS)(F)(H)	C(CC[6a]FH)(SC[6a]OO)(CH3)(H)	F(CC[6a]CH)	109.1510	0.000	1	109.1510	0.000	1	109.1510	0.000	1	109.1510	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:1:1:	4:6:1:1:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:S-6:F-1:F-1:	C-4:	C(C[6a]C[6a]2)(CFFS)(F)2	C(CC[6a]FF)(SF5)(F)2	F(CC[6a]CF)	C(C[6a]C[6a]2)(CFFS)(F)2	C(CC[6a]FF)(SF5)(F)2	F(CC[6a]CF)	107.3595	1.115	2	107.3595	1.243	2	107.3595	1.243	2	107.3595	1.243	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:2:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-2:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(F)	C(C[6a]C[6a]2)(CC[6a]FO)(H)2	F(CC[6a]CO)	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(F)	C(C[6a]C[6a]2)(CC[6a]FO)(H)2	F(CC[6a]CO)	107.7510	0.000	1	107.7510	0.000	1	107.7510	0.000	1	107.7510	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:3:1:	3:4:1:1:	4:	C[6a]-3:C-4:C-3:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	F(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	F(CC[6a]CC)	107.1580	0.141	2	107.1580	0.020	2	107.1580	0.020	2	107.1580	0.020	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:3:1:	3:4:3:1:	4:	C[5a]-3:C-4:C-3:F-1:	C[6a]-3:C-4:C-3:H-1:	C-4:	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	F(CC[5a]CC)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	F(CC[5a]CC)	109.4150	0.709	2	109.4150	0.502	2	109.4150	0.502	2	109.4543	0.175	4	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:3:1:	3:4:3:1:	4:	C[6a]-3:C-4:N-3:F-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NOO)(F)	C(C[6a]C[6a]2)(CC[6a]FN)(NCH)(H)	F(CC[6a]CN)	C(C[6a]C[6a]2)(CC[6a]HN)(NOO)(F)	C(C[6a]C[6a]2)(CC[6a]FN)(NCH)(H)	F(CC[6a]CN)	109.4935	0.132	2	109.4935	0.017	2	109.4935	0.017	2	109.4543	0.175	4	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:3:1:	3:4:4:1:	4:	C[6a]-3:C-4:N-3:F-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NOO)(F)	C(C[6a]C[6a]2)(CC[6a]FN)(CHHN)(H)	F(CC[6a]CN)	C(C[6a]C[6a]2)(CC[6a]CH)(NOO)(F)	C(C[6a]C[6a]2)(CC[6a]FN)(CHHN)(H)	F(CC[6a]CN)	109.4480	0.000	1	109.4480	0.000	1	109.4480	0.000	1	109.4480	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:3:1:	4:1:1:1:	4:	C[6a]-3:C-4:C-3:F-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CH3)(COO)(F)	C(CC[6a]CF)(H)3	F(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(COO)(F)	C(CC[6a]CF)(H)3	F(CC[6a]CC)	106.9220	0.000	1	106.9220	0.000	1	106.9220	0.000	1	106.9220	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:3:1:	4:4:1:1:	4:	C[6a]-3:C-4:C-3:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(CNO)(F)	C(CC[6a]CF)(CH3)(H)2	F(CC[6a]CC)	C(C[6a]C[6a]2)(CCHH)(CNO)(F)	C(CC[6a]CF)(CH3)(H)2	F(CC[6a]CC)	107.6140	0.000	1	107.6140	0.000	1	107.6140	0.000	1	107.8220	0.087	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:3:1:	4:4:1:1:	4:	N[5]-3:C-4:C-3:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(N[5]C[5]2)(CCHH)(COO)(F)	C(CN[5]CF)(CCHH)(H)2	F(CN[5]CC)	C(N[5]C[5]2)(CCHH)(COO)(F)	C(CN[5]CF)(CCHH)(H)2	F(CN[5]CC)	108.0300	0.000	1	108.0300	0.000	1	108.0300	0.000	1	107.8220	0.087	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:3:1:	4:4:3:1:	4:	C[6a]-3:C-4:C-3:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHN)(COO)(F)	C(CC[6a]CF)(CCHH)(NHS)(H)	F(CC[6a]CC)	C(C[6a]C[6a]2)(CCHN)(COO)(F)	C(CC[6a]CF)(CCHH)(NHS)(H)	F(CC[6a]CC)	107.8480	0.414	2	107.8480	0.172	2	107.8480	0.172	2	107.8480	0.172	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:4:1:	3:4:1:1:	4:	C[6a]-3:C-4:C-4:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]HH)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	F(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]HH)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	F(CC[6a]CC)	105.4500	0.000	1	105.4500	0.000	1	105.4500	0.000	1	105.4500	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:4:1:	3:4:2:1:	4:	C[6a]-3:C-4:S-4:F-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(SCOO)(F)	C(C[6a]C[6a]2)(CC[6a]FS)(OC[6a])(H)	F(CC[6a]CS)	C(C[6a]C[6a]2)(CC[6a]HO)(SCOO)(F)	C(C[6a]C[6a]2)(CC[6a]FS)(OC[6a])(H)	F(CC[6a]CS)	110.0300	0.000	1	110.0300	0.000	1	110.0300	0.000	1	110.0300	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:4:1:	3:4:4:2:	4:	C[6a]-3:C-4:C-4:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]HH)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(CCHH)(OH)	F(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]HH)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(CCHH)(OH)	F(CC[6a]CC)	104.5735	0.501	2	104.5735	0.251	2	104.5735	0.251	2	104.5735	0.251	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:4:1:	4:1:1:1:	4:	C[5a]-3:C-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5a]C[5a]N[5a])(CF3)2(F)	C(CC[5a]CF)(F)3	F(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CF3)2(F)	C(CC[5a]CF)(F)3	F(CC[5a]CC)	105.2080	0.709	14	105.2080	0.502	14	105.2080	0.502	14	105.1299	1.707	30	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:4:1:	4:1:1:1:	4:	C[6a]-3:C-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[6a]C[6a]2)(CF3)2(F)	C(CC[6a]CF)(F)3	F(CC[6a]CC)	C(C[6a]C[6a]2)(CF3)2(F)	C(CC[6a]CF)(F)3	F(CC[6a]CC)	104.4322	2.159	8	104.4322	4.663	8	104.4322	4.663	8	105.1299	1.707	30	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:4:1:	4:1:1:1:	4:	C[6a]-3:C-4:C-4:F-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CCHS)(CH3)(F)	C(CC[6a]CF)(H)3	F(CC[6a]CC)	C(C[6a]C[6a]2)(CCHS)(CH3)(F)	C(CC[6a]CF)(H)3	F(CC[6a]CC)	105.8920	0.000	1	105.8920	0.000	1	106.0790	0.485	3	105.1299	1.707	30	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:4:1:	4:1:1:1:	4:	C[6a]-3:C-4:C-4:F-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)(F)	C(CC[6a]CF)(H)3	F(CC[6a]CC)	C(C[6a]C[6a]2)(CHHO)(CH3)(F)	C(CC[6a]CF)(H)3	F(CC[6a]CC)	106.1725	0.958	2	106.1725	0.918	2	106.0790	0.485	3	105.1299	1.707	30	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:4:1:	4:1:1:1:	4:	C[6a]-3:C[6]-4:C-4:F-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(C[6]N[6]2H)(CH3)(F)	C(CC[6a]C[6]F)(H)3	F(CC[6a]C[6]C)	C(C[6a]C[6a]2)(C[6]N[6]2H)(CH3)(F)	C(CC[6a]C[6]F)(H)3	F(CC[6a]C[6]C)	106.4720	0.000	1	106.4720	0.000	1	106.4720	0.000	1	105.1299	1.707	30	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:4:1:	4:1:1:1:	4:	P-3:C-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PC[6a]2)(CF3)2(F)	C(CCFP)(F)3	F(CCCP)	C(PC[6a]2)(CF3)2(F)	C(CCFP)(F)3	F(CCCP)	105.2047	0.529	4	105.2047	0.280	4	105.2047	0.280	4	105.1299	1.707	30	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:4:1:	4:2:1:1:	4:	C[6a]-3:C-4:C-4:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)(F)	C(CC[6a]CF)(OH)(H)2	F(CC[6a]CC)	C(C[6a]C[6a]2)(CHHO)(CH3)(F)	C(CC[6a]CF)(OH)(H)2	F(CC[6a]CC)	105.7385	0.791	2	105.7385	0.626	2	105.7385	0.626	2	105.7385	0.626	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	3:4:4:1:	4:4:2:1:	4:	C[6a]-3:C-4:C-4:F-1:	C-4:C-4:S-2:H-1:	C-4:	C(C[6a]C[6a]2)(CCHS)(CH3)(F)	C(CC[6a]CF)(CCHH)(SC)(H)	F(CC[6a]CC)	C(C[6a]C[6a]2)(CCHS)(CH3)(F)	C(CC[6a]CF)(CCHH)(SC)(H)	F(CC[6a]CC)	105.8720	0.000	1	105.8720	0.000	1	105.8720	0.000	1	105.8720	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:1:1:	4:	C-4:F-1:F-1:F-1:	N-2:C-4:H-1:H-1:	C-4:	C(CHHN)(F)3	C(NC[5])(CF3)(H)2	F(CCFF)	C(CHHN)(F)3	C(NC[5])(CF3)(H)2	F(CCFF)	112.0983	1.485	3	112.0983	2.206	3	112.0983	2.206	3	112.0609	4.945	125	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:1:1:	4:	C-4:F-1:F-1:F-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(F)3	C(OC[5a])(CF3)(H)2	F(CCFF)	C(CHHO)(F)3	C(OC[5a])(CF3)(H)2	F(CCFF)	112.2017	1.093	18	112.2017	1.195	18	112.2066	5.411	104	112.0609	4.945	125	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:1:1:	4:	C-4:F-1:F-1:F-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(F)3	C(OC[6])(CF3)(H)2	F(CCFF)	C(CHHO)(F)3	C(OC[6])(CF3)(H)2	F(CCFF)	112.1459	1.652	8	112.1459	2.728	8	112.2066	5.411	104	112.0609	4.945	125	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:1:1:	4:	C-4:F-1:F-1:F-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(F)3	C(OC[6a])(CF3)(H)2	F(CCFF)	C(CHHO)(F)3	C(OC[6a])(CF3)(H)2	F(CCFF)	111.8674	2.142	42	111.8674	4.587	42	112.2066	5.411	104	112.0609	4.945	125	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:1:1:	4:	C-4:F-1:F-1:F-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(F)3	C(OP[4])(CF3)(H)2	F(CCFF)	C(CHHO)(F)3	C(OP[4])(CF3)(H)2	F(CCFF)	112.2387	0.634	3	112.2387	0.402	3	112.2066	5.411	104	112.0609	4.945	125	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:1:1:	4:	C-4:F-1:F-1:F-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(F)3	C(OP[5])(CF3)(H)2	F(CCFF)	C(CHHO)(F)3	C(OP[5])(CF3)(H)2	F(CCFF)	113.4580	4.369	15	113.4580	19.087	15	112.2066	5.411	104	112.0609	4.945	125	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:1:1:	4:	C-4:F-1:F-1:F-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(F)3	C(OP[6,6])(CF3)(H)2	F(CCFF)	C(CHHO)(F)3	C(OP[6,6])(CF3)(H)2	F(CCFF)	111.6687	1.552	6	111.6687	2.409	6	112.2066	5.411	104	112.0609	4.945	125	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:1:1:	4:	C-4:F-1:F-1:F-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(F)3	C(OP[6])(CF3)(H)2	F(CCFF)	C(CHHO)(F)3	C(OP[6])(CF3)(H)2	F(CCFF)	112.1387	1.335	12	112.1387	1.783	12	112.2066	5.411	104	112.0609	4.945	125	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:1:1:	4:	C-4:F-1:F-1:F-1:	S-2:C-4:H-1:H-1:	C-4:	C(CHHS)(F)3	C(SC[5a])(CF3)(H)2	F(CCFF)	C(CHHS)(F)3	C(SC[5a])(CF3)(H)2	F(CCFF)	112.1167	1.454	3	112.1167	2.114	3	112.2286	1.586	9	112.0609	4.945	125	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:1:1:	4:	C-4:F-1:F-1:F-1:	S-2:C-4:H-1:H-1:	C-4:	C(CHHS)(F)3	C(SC[6a])(CF3)(H)2	F(CCFF)	C(CHHS)(F)3	C(SC[6a])(CF3)(H)2	F(CCFF)	112.2845	1.296	6	112.2845	1.681	6	112.2286	1.586	9	112.0609	4.945	125	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:1:1:	4:	C-4:F-1:F-1:H-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(F)2(H)	C(OC[6a])(CFFH)(H)2	F(CCFH)	C(CHHO)(F)2(H)	C(OC[6a])(CFFH)(H)2	F(CCFH)	110.6633	0.382	4	110.6633	0.146	4	110.6633	0.146	4	112.0609	4.945	125	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:1:1:	4:	C-4:F-1:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(F)(H)2	C(OC[5,6,6])(CFHH)(H)2	F(CCHH)	C(CHHO)(F)(H)2	C(OC[5,6,6])(CFHH)(H)2	F(CCHH)	109.9520	0.945	4	109.9520	0.893	4	109.8246	0.751	5	112.0609	4.945	125	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:1:1:	4:	C-4:F-1:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(F)(H)2	C(OC[6a])(CFHH)(H)2	F(CCHH)	C(CHHO)(F)(H)2	C(OC[6a])(CFHH)(H)2	F(CCHH)	109.3150	0.000	1	109.3150	0.000	1	109.8246	0.751	5	112.0609	4.945	125	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:3:1:	4:	C-4:F-1:F-1:F-1:	N-2:C-4:C-3:H-1:	C-4:	C(CCHN)(F)3	C(NC[5])(CF3)(COO)(H)	F(CCFF)	C(CCHN)(F)3	C(NC[5])(CF3)(COO)(H)	F(CCFF)	111.8352	0.402	6	111.8352	0.161	6	111.8352	0.161	6	111.8352	0.161	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:4:1:	4:	C-4:F-1:F-1:F-1:	O-2:C-4:C-4:H-1:	C-4:	C(CCHO)(F)3	C(OC[5,6])(CF3)2(H)	F(CCFF)	C(CCHO)(F)3	C(OC[5,6])(CF3)2(H)	F(CCFF)	112.3953	0.903	6	112.3953	0.816	6	111.7771	1.911	48	111.7771	1.911	48	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:4:1:	4:	C-4:F-1:F-1:F-1:	O-2:C-4:C-4:H-1:	C-4:	C(CCHO)(F)3	C(OC[5])(CF3)2(H)	F(CCFF)	C(CCHO)(F)3	C(OC[5])(CF3)2(H)	F(CCFF)	111.6636	1.521	36	111.6636	2.314	36	111.7771	1.911	48	111.7771	1.911	48	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:4:1:	4:	C-4:F-1:F-1:F-1:	O-2:C-4:C-4:H-1:	C-4:	C(CCHO)(F)3	C(OC[6])(CF3)2(H)	F(CCFF)	C(CCHO)(F)3	C(OC[6])(CF3)2(H)	F(CCFF)	111.8398	0.626	6	111.8398	0.391	6	111.7771	1.911	48	111.7771	1.911	48	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	2:4:4:4:	4:	C-4:F-1:F-1:F-1:	O-2:C-4:C-4:C-4:	C-4:	C(CCCO)(F)3	C(OIn[6])(CCHH)(CF3)2	F(CCFF)	C(CCCO)(F)3	C(OIn[6])(CCHH)(CF3)2	F(CCFF)	112.1227	1.545	6	112.1227	2.387	6	112.1227	2.387	6	112.1227	2.387	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:2:4:1:	4:	C-4:Br-1:Br-1:F-1:	C[6a]-3:O-2:C-4:H-1:	C-4:	C(CC[6a]HO)(Br)2(F)	C(C[6a]C[6a]2)(OC[6a])(CBr2F)(H)	F(CBr2C)	C(CC[6a]HO)(Br)2(F)	C(C[6a]C[6a]2)(OC[6a])(CBr2F)(H)	F(CBr2C)	108.9860	0.000	1	108.9860	0.000	1	108.9860	0.000	1	112.1367	2.306	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:2:4:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:O-2:C-4:H-1:	C-4:	C(CC[5a]HO)(F)3	C(C[5a]C[5a]S[5a])(OGe[6])(CF3)(H)	F(CCFF)	C(CC[5a]HO)(F)3	C(C[5a]C[5a]S[5a])(OGe[6])(CF3)(H)	F(CCFF)	113.1337	0.948	3	113.1337	0.899	3	113.1337	0.899	3	112.1367	2.306	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:2:4:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:N-2:C-4:H-1:	C-4:	C(CC[6a]HN)(F)3	C(C[6a]C[6a]2)(NC[5])(CF3)(H)	F(CCFF)	C(CC[6a]HN)(F)3	C(C[6a]C[6a]2)(NC[5])(CF3)(H)	F(CCFF)	112.7333	0.968	3	112.7333	0.937	3	112.7333	0.937	3	112.1367	2.306	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:2:4:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:O-2:C-4:H-1:	C-4:	C(CC[6a]HO)(F)3	C(C[6a]C[6a]2)(OGe[6])(CF3)(H)	F(CCFF)	C(CC[6a]HO)(F)3	C(C[6a]C[6a]2)(OGe[6])(CF3)(H)	F(CCFF)	112.6950	1.066	3	112.6950	1.137	3	112.6950	1.137	3	112.1367	2.306	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:2:4:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:S-2:C-4:H-1:	C-4:	C(CC[6a]HS)(F)3	C(C[6a]C[6a]2)(SC[6])(CF3)(H)	F(CCFF)	C(CC[6a]HS)(F)3	C(C[6a]C[6a]2)(SC[6])(CF3)(H)	F(CCFF)	112.3483	0.104	3	112.3483	0.011	3	112.3483	0.011	3	112.1367	2.306	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:2:4:1:	4:	C-4:F-1:F-1:I-1:	C[6a]-3:O-2:C-4:H-1:	C-4:	C(CC[6a]HO)(F)2(I)	C(C[6a]C[6a]2)(OC[6a])(CFFI)(H)	F(CCFI)	C(CC[6a]HO)(F)2(I)	C(C[6a]C[6a]2)(OC[6a])(CFFI)(H)	F(CCFI)	110.1665	1.873	2	110.1665	3.509	2	110.1665	3.509	2	112.1367	2.306	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:2:4:3:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:S-2:C-4:N-3:	C-4:	C(CC[6a]NS)(F)3	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	F(CCFF)	C(CC[6a]NS)(F)3	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	F(CCFF)	112.4350	1.082	3	112.4350	1.170	3	112.4350	1.170	3	112.4350	1.170	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:2:4:4:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:O-2:C-4:C-4:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(ON[6])(CF3)(CH3)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(ON[6])(CF3)(CH3)	F(CCFF)	112.6040	1.183	3	112.6040	1.401	3	112.6040	1.401	3	112.6040	1.401	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:3:4:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:	C(CC[5a]2C[6a])(F)3	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CF3)	F(CCFF)	C(CC[5a]2C[6a])(F)3	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CF3)	F(CCFF)	113.5990	0.483	3	113.5990	0.234	3	113.5990	0.234	3	110.9201	4.583	17	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:3:4:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C[5a]-3:N-3:C-4:	C-4:	C(CC[5a]2N)(F)3	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(NC[6a]H)(CF3)	F(CCFF)	C(CC[5a]2N)(F)3	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(NC[6a]H)(CF3)	F(CCFF)	112.3337	1.201	3	112.3337	1.441	3	112.3337	1.441	3	110.9201	4.583	17	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:3:4:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C[6a]-3:N-3:C-4:	C-4:	C(CC[5a]C[6a]N)(F)3	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(CF3)	F(CCFF)	C(CC[5a]C[6a]N)(F)3	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(CF3)	F(CCFF)	112.2743	0.169	3	112.2743	0.028	3	112.2743	0.028	3	110.9201	4.583	17	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:3:4:	4:	C-4:F-1:F-1:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:	C(CC[5a]C[6a]N[5a])(F)2(H)	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CFFH)	F(CCFH)	C(CC[5a]C[6a]N[5a])(F)2(H)	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CFFH)	F(CCFH)	109.5895	1.160	2	109.5895	1.346	2	109.5895	1.346	2	110.9201	4.583	17	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:3:4:	4:	C-4:F-1:H-1:H-1:	N[5a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:	C(CC[6a]2N[5a])(F)(H)2	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)2(CFHH)	F(CCHH)	C(CC[6a]2N[5a])(F)(H)2	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)2(CFHH)	F(CCHH)	108.6402	0.404	6	108.6402	0.163	6	108.6402	0.163	6	110.9201	4.583	17	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:	C(CC[5a]C[6a]H)(F)3	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CF3)(H)	F(CCFF)	C(CC[5a]C[6a]H)(F)3	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CF3)(H)	F(CCFF)	112.3583	2.059	3	112.3583	4.240	3	112.3583	4.240	3	112.3272	3.970	33	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-3:C-4:H-1:	C-4:	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	F(CCFF)	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	F(CCFF)	112.1202	1.921	15	112.1202	3.689	15	112.2271	4.206	27	112.3272	3.970	33	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-3:C-4:H-1:	C-4:	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	F(CCFF)	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	F(CCFF)	112.4041	2.611	9	112.4041	6.816	9	112.2271	4.206	27	112.3272	3.970	33	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-3:C-4:H-1:	C-4:	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CClN)(CF3)(H)	F(CCFF)	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CClN)(CF3)(H)	F(CCFF)	112.2303	1.167	3	112.2303	1.363	3	112.2271	4.206	27	112.3272	3.970	33	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C-4:	C(CC[6a]2O)(F)3	C(C[6a]C[6a]2)2(CF3)(O)	F(CCFF)	C(CC[6a]2O)(F)3	C(C[6a]C[6a]2)2(CF3)(O)	F(CCFF)	113.1967	1.827	3	113.1967	3.337	3	113.1967	3.337	3	112.3272	3.970	33	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:2:	4:	C-4:F-1:F-1:F-1:	C[5]-3:C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]C[5]O)(F)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CF3)(OH)	F(CCFF)	C(CC[6a]C[5]O)(F)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CF3)(OH)	F(CCFF)	111.8877	0.803	3	111.8877	0.645	3	111.8877	0.645	3	112.0647	2.749	44	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:2:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C[5a]-3:C-4:O-2:	C-4:	C(CC[5a]2O)(F)3	C(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(CF3)(OH)	F(CCFF)	C(CC[5a]2O)(F)3	C(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(CF3)(OH)	F(CCFF)	112.3133	0.471	3	112.3133	0.222	3	112.3133	0.222	3	112.0647	2.749	44	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:2:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C[6a]-3:C-4:O-2:	C-4:	C(CC[5a]C[6a]O)(F)3	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CF3)(OH)	F(CCFF)	C(CC[5a]C[6a]O)(F)3	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CF3)(OH)	F(CCFF)	112.0977	0.405	3	112.0977	0.164	3	112.0977	0.164	3	112.0647	2.749	44	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-3:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CC[5a]O)(CF3)(OH)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CC[5a]O)(CF3)(OH)	F(CCFF)	111.9243	2.493	3	111.9243	6.214	3	112.2887	4.475	18	112.0647	2.749	44	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-3:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CN[4]O)(CF3)(OC)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CN[4]O)(CF3)(OC)	F(CCFF)	112.5903	2.129	6	112.5903	4.532	6	112.2887	4.475	18	112.0647	2.749	44	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-3:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CN[5a]O)(CF3)(OC)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CN[5a]O)(CF3)(OC)	F(CCFF)	111.6613	2.194	3	111.6613	4.813	3	112.2887	4.475	18	112.0647	2.749	44	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-3:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	F(CCFF)	112.4830	2.409	6	112.4830	5.804	6	112.2887	4.475	18	112.0647	2.749	44	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]2O)(F)3	C(C[6a]C[6a]2)2(CF3)(OH)	F(CCFF)	C(CC[6a]2O)(F)3	C(C[6a]C[6a]2)2(CF3)(OH)	F(CCFF)	111.8712	1.786	6	111.8712	3.190	6	111.8712	3.190	6	112.0647	2.749	44	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:N[5]-3:C-4:O-2:	C-4:	C(CC[6a]N[5]O)(F)3	C(C[6a]C[6a]2)(N[5]C[5]2)(CF3)(OH)	F(CCFF)	C(CC[6a]N[5]O)(F)3	C(C[6a]C[6a]2)(N[5]C[5]2)(CF3)(OH)	F(CCFF)	112.3242	0.752	9	112.3242	0.565	9	112.3242	0.565	9	112.0647	2.749	44	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:2:	4:	C-4:F-1:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C-4:	C(CC[6a]2C)(F)2(H)	C(C[6a]C[6a]2)2(CFFH)(CN)	F(CCFH)	C(CC[6a]2C)(F)2(H)	C(C[6a]C[6a]2)2(CFFH)(CN)	F(CCFH)	109.3040	1.532	2	109.3040	2.346	2	109.3040	2.346	2	112.0647	2.749	44	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:4:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:	C(CC[5a]2C)(F)3	C(C[5a]C[5a,6a]C[5a])2(CHHN)(CF3)	F(CCFF)	C(CC[5a]2C)(F)3	C(C[5a]C[5a,6a]C[5a])2(CHHN)(CF3)	F(CCFF)	112.2852	1.309	9	112.2852	1.713	9	112.2852	1.713	9	112.1090	1.061	119	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:4:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C[6a]-3:C-4:C-4:	C-4:	C(CC[5a]C[6a]C)(F)3	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(CF3)	F(CCFF)	C(CC[5a]C[6a]C)(F)3	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(CF3)	F(CCFF)	111.8552	1.083	18	111.8552	1.173	18	111.8552	1.173	18	112.1090	1.061	119	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:4:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:	C(CC[6a]2C)(F)3	C(C[6a]C[6a]2)2(CCCH)(CF3)	F(CCFF)	C(CC[6a]2C)(F)3	C(C[6a]C[6a]2)2(CCCH)(CF3)	F(CCFF)	112.8587	1.683	3	112.8587	2.834	3	112.1414	0.989	92	112.1090	1.061	119	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:3:4:4:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:	C(CC[6a]2C)(F)3	C(C[6a]C[6a]2)2(CF3)2	F(CCFF)	C(CC[6a]2C)(F)3	C(C[6a]C[6a]2)2(CF3)2	F(CCFF)	112.1172	0.970	89	112.1172	0.941	89	112.1414	0.989	92	112.1090	1.061	119	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:Br-1:F-1:F-1:	C-3:C-4:F-1:F-1:	C-4:	C(CCFF)(Br)(F)2	C(CC[6a]C)(CBrFF)(F)2	F(CBrCF)	C(CCFF)(Br)(F)2	C(CC[6a]C)(CBrFF)(F)2	F(CBrCF)	109.1205	0.071	4	109.1205	0.005	4	109.1205	0.005	4	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-3:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CC[5a]C[5])(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CC[5a]C[5])(CF3)(F)2	F(CCFF)	112.7537	2.190	3	112.7537	4.796	3	111.0650	2.148	18	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-3:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CC[5a]O)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CC[5a]O)(CF3)(F)2	F(CCFF)	110.0023	0.679	3	110.0023	0.461	3	111.0650	2.148	18	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-3:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CC[6a]C)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CC[6a]C)(CF3)(F)2	F(CCFF)	110.8343	0.651	3	110.8343	0.423	3	111.0650	2.148	18	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-3:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CIrC)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CIrC)(CF3)(F)2	F(CCFF)	111.1597	1.096	6	111.1597	1.201	6	111.0650	2.148	18	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-3:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CIrF)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CIrF)(CF3)(F)2	F(CCFF)	110.4803	1.727	3	110.4803	2.984	3	111.0650	2.148	18	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-3:C-4:F-1:H-1:	C-4:	C(CCFH)(F)3	C(CN[5]O)(CF3)(F)(H)	F(CCFF)	C(CCFH)(F)3	C(CN[5]O)(CF3)(F)(H)	F(CCFF)	111.5073	0.765	6	111.5073	0.585	6	111.5073	0.585	6	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-3:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[6a]C)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[6a]C)(CF3)(H)2	F(CCFF)	112.6660	0.676	3	112.6660	0.457	3	112.1639	1.770	15	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-3:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[6a]O)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[6a]O)(CF3)(H)2	F(CCFF)	111.9018	1.411	9	111.9018	1.990	9	112.1639	1.770	15	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-3:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CN[5]O)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CN[5]O)(CF3)(H)2	F(CCFF)	112.4483	1.780	3	112.4483	3.167	3	112.1639	1.770	15	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5]-3:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(F)3	C(C[5]N[5]S[5])(CF3)(F)2	F(CCFF)	C(CC[5]FF)(F)3	C(C[5]N[5]S[5])(CF3)(F)2	F(CCFF)	110.9633	1.160	3	110.9633	1.346	3	110.9633	1.346	3	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:F-1:F-1:	C-4:	C(CC[5a]FF)(F)3	C(C[5a]C[5a,6a]N[5a])(CF3)(F)2	F(CCFF)	C(CC[5a]FF)(F)3	C(C[5a]C[5a,6a]N[5a])(CF3)(F)2	F(CCFF)	110.1562	0.429	6	110.1562	0.184	6	107.2897	45.492	9	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:F-1:F-1:	C-4:	C(CC[5a]FF)(F)3	C(C[5a]C[5a]O[5a])(CF3)(F)2	F(CCFF)	C(CC[5a]FF)(F)3	C(C[5a]C[5a]O[5a])(CF3)(F)2	F(CCFF)	101.5567	10.371	3	101.5567	107.558	3	107.2897	45.492	9	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:H-1:H-1:	C-4:	C(CC[5a]HH)(F)3	C(C[5a]C[5a]N[5a])(CF3)(H)2	F(CCFF)	C(CC[5a]HH)(F)3	C(C[5a]C[5a]N[5a])(CF3)(H)2	F(CCFF)	112.0849	1.085	12	112.0849	1.177	12	112.2391	1.092	24	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:H-1:H-1:	C-4:	C(CC[5a]HH)(F)3	C(C[5a]C[5a]O[5a])(CF3)(H)2	F(CCFF)	C(CC[5a]HH)(F)3	C(C[5a]C[5a]O[5a])(CF3)(H)2	F(CCFF)	112.3447	0.973	3	112.3447	0.946	3	112.2391	1.092	24	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:H-1:H-1:	C-4:	C(CC[5a]HH)(F)3	C(C[5a]C[5a]S[5a])(CF3)(H)2	F(CCFF)	C(CC[5a]HH)(F)3	C(C[5a]C[5a]S[5a])(CF3)(H)2	F(CCFF)	112.5290	0.846	3	112.5290	0.716	3	112.2391	1.092	24	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:H-1:H-1:	C-4:	C(CC[5a]HH)(F)3	C(C[5a]N[5a,6a]C[5a])(CF3)(H)2	F(CCFF)	C(CC[5a]HH)(F)3	C(C[5a]N[5a,6a]C[5a])(CF3)(H)2	F(CCFF)	112.4213	0.200	3	112.4213	0.040	3	112.2391	1.092	24	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:H-1:H-1:	C-4:	C(CC[5a]HH)(F)3	C(C[5a]N[5a]O[5a])(CF3)(H)2	F(CCFF)	C(CC[5a]HH)(F)3	C(C[5a]N[5a]O[5a])(CF3)(H)2	F(CCFF)	112.2780	2.012	3	112.2780	4.050	3	112.2391	1.092	24	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6]-3:C-4:F-1:F-1:	C-4:	C(CC[6]FF)(F)3	C(C[6]C[5a,6]2)(CF3)(F)2	F(CCFF)	C(CC[6]FF)(F)3	C(C[6]C[5a,6]2)(CF3)(F)2	F(CCFF)	110.7170	0.495	3	110.7170	0.245	3	110.7170	0.245	3	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6]-3:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(F)3	C(C[6]C[6,6a]C[6])(CF3)(H)2	F(CCFF)	C(CC[6]HH)(F)3	C(C[6]C[6,6a]C[6])(CF3)(H)2	F(CCFF)	112.4155	1.506	6	112.4155	2.268	6	112.4155	2.268	6	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(F)3	C(C[6a]C[6a]2)(CF3)(F)2	F(CCFF)	C(CC[6a]FF)(F)3	C(C[6a]C[6a]2)(CF3)(F)2	F(CCFF)	110.7960	0.513	6	110.7960	0.263	6	110.5511	0.230	12	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(F)3	C(C[6a]N[6a]2)(CF3)(F)2	F(CCFF)	C(CC[6a]FF)(F)3	C(C[6a]N[6a]2)(CF3)(F)2	F(CCFF)	110.3062	0.316	6	110.3062	0.100	6	110.5511	0.230	12	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(F)3	C(C[6a]C[5a,6a]C[6a])(CF3)(H)2	F(CCFF)	C(CC[6a]HH)(F)3	C(C[6a]C[5a,6a]C[6a])(CF3)(H)2	F(CCFF)	112.7997	1.043	3	112.7997	1.087	3	112.6521	0.603	17	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(F)3	C(C[6a]C[6a,6a]N[6a])(CF3)(H)2	F(CCFF)	C(CC[6a]HH)(F)3	C(C[6a]C[6a,6a]N[6a])(CF3)(H)2	F(CCFF)	112.4276	0.663	9	112.4276	0.439	9	112.6521	0.603	17	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(F)3	C(C[6a]C[6a]2)(CF3)(H)2	F(CCFF)	C(CC[6a]HH)(F)3	C(C[6a]C[6a]2)(CF3)(H)2	F(CCFF)	112.9678	0.857	5	112.9678	0.735	5	112.6521	0.603	17	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	N-3:C-4:H-1:H-1:	C-4:	C(CHHN)(F)3	C(NC[6a]H)(CF3)(H)2	F(CCFF)	C(CHHN)(F)3	C(NC[6a]H)(CF3)(H)2	F(CCFF)	112.1657	0.899	12	112.1657	0.808	12	112.2065	0.724	15	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	N-3:C-4:H-1:H-1:	C-4:	C(CHHN)(F)3	C(NN[5]H)(CF3)(H)2	F(CCFF)	C(CHHN)(F)3	C(NN[5]H)(CF3)(H)2	F(CCFF)	112.3697	0.755	3	112.3697	0.569	3	112.2065	0.724	15	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	N[5]-3:C-4:H-1:H-1:	C-4:	C(CN[5]HH)(F)3	C(N[5]C[5,5]C[5])(CF3)(H)2	F(CCFF)	C(CN[5]HH)(F)3	C(N[5]C[5,5]C[5])(CF3)(H)2	F(CCFF)	112.7868	0.925	6	112.7868	0.856	6	112.1581	1.451	20	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	N[5]-3:C-4:H-1:H-1:	C-4:	C(CN[5]HH)(F)3	C(N[5]C[5]2)(CF3)(H)2	F(CCFF)	C(CN[5]HH)(F)3	C(N[5]C[5]2)(CF3)(H)2	F(CCFF)	111.8886	1.237	14	111.8886	1.531	14	112.1581	1.451	20	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	N[5a]-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(F)3	C(N[5a]C[5a]N[5a])(CF3)(H)2	F(CCFF)	C(CN[5a]HH)(F)3	C(N[5a]C[5a]N[5a])(CF3)(H)2	F(CCFF)	111.7257	0.952	12	111.7257	0.906	12	111.7257	0.906	12	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	N[6]-3:C-4:H-1:H-1:	C-4:	C(CN[6]HH)(F)3	C(N[6]C[5,6]2)(CF3)(H)2	F(CCFF)	C(CN[6]HH)(F)3	C(N[6]C[5,6]2)(CF3)(H)2	F(CCFF)	112.5127	0.870	4	112.5127	0.756	4	112.5127	0.756	4	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	N[6a]-3:C-4:H-1:H-1:	C-4:	C(CN[6a]HH)(F)3	C(N[6a]C[6a]2)(CF3)(H)2	F(CCFF)	C(CN[6a]HH)(F)3	C(N[6a]C[6a]2)(CF3)(H)2	F(CCFF)	112.0413	1.424	3	112.0413	2.028	3	112.0413	2.028	3	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-3:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PC[6a]2)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PC[6a]2)(CF3)(F)2	F(CCFF)	110.9990	0.605	3	110.9990	0.366	3	111.8178	6.719	6	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-3:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PPtC)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PPtC)(CF3)(F)2	F(CCFF)	112.6367	3.797	3	112.6367	14.419	3	111.8178	6.719	6	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:H-1:	C-3:C-4:H-1:H-1:	C-4:	C(CCHH)(F)2(H)	C(CC[6a]O)(CFFH)(H)2	F(CCFH)	C(CCHH)(F)2(H)	C(CC[6a]O)(CFFH)(H)2	F(CCFH)	109.4435	0.223	2	109.4435	0.050	2	109.4435	0.050	2	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:F-1:H-1:	N-3:C-4:H-1:H-1:	C-4:	C(CHHN)(F)2(H)	C(NC[6a]H)(CFFH)(H)2	F(CCFH)	C(CHHN)(F)2(H)	C(NC[6a]H)(CFFH)(H)2	F(CCFH)	111.1060	0.688	6	111.1060	0.473	6	111.1060	0.473	6	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:	C(CN[6]HH)(F)(H)2	C(N[6]C[6,6a]C[6])(CFHH)(H)2	F(CCHH)	C(CN[6]HH)(F)(H)2	C(N[6]C[6,6a]C[6])(CFHH)(H)2	F(CCHH)	110.1090	0.000	1	110.1090	0.000	1	110.1090	0.000	1	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:1:1:	4:	C-4:F-1:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C-4:	C(CN[6a]HH)(F)(H)2	C(N[6a]C[6a,6a]C[6a])(CFHH)(H)2	F(CCHH)	C(CN[6a]HH)(F)(H)2	C(N[6a]C[6a,6a]C[6a])(CFHH)(H)2	F(CCHH)	109.0760	0.000	1	109.0760	0.000	1	109.0760	0.000	1	111.5320	4.601	187	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:2:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:N-2:H-1:	C-4:	C(CC[5a]HN)(F)3	C(C[5a]C[5a]S[5a])(CF3)(NS)(H)	F(CCFF)	C(CC[5a]HN)(F)3	C(C[5a]C[5a]S[5a])(CF3)(NS)(H)	F(CCFF)	112.4523	1.071	3	112.4523	1.146	3	112.4523	1.146	3	112.2972	2.511	53	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:2:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:O-2:H-1:	C-4:	C(CC[5a]HO)(F)3	C(C[5a]C[5a,6a]C[5a])(CF3)(OH)(H)	F(CCFF)	C(CC[5a]HO)(F)3	C(C[5a]C[5a,6a]C[5a])(CF3)(OH)(H)	F(CCFF)	111.7477	1.164	3	111.7477	1.356	3	112.7843	7.052	9	112.2972	2.511	53	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:2:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:O-2:H-1:	C-4:	C(CC[5a]HO)(F)3	C(C[5a]C[5a]S[5a])(CF3)(OSn)(H)	F(CCFF)	C(CC[5a]HO)(F)3	C(C[5a]C[5a]S[5a])(CF3)(OSn)(H)	F(CCFF)	114.1777	4.564	3	114.1777	20.832	3	112.7843	7.052	9	112.2972	2.511	53	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:2:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:O-2:H-1:	C-4:	C(CC[5a]HO)(F)3	C(C[5a]N[5a]S[5a])(CF3)(OH)(H)	F(CCFF)	C(CC[5a]HO)(F)3	C(C[5a]N[5a]S[5a])(CF3)(OH)(H)	F(CCFF)	112.4277	1.143	3	112.4277	1.306	3	112.7843	7.052	9	112.2972	2.511	53	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:2:1:	4:	C-4:F-1:F-1:F-1:	C[6]-3:C-4:O-2:H-1:	C-4:	C(CC[6]HO)(F)3	C(C[6]C[6]2)(CF3)(OPd)(H)	F(CCFF)	C(CC[6]HO)(F)3	C(C[6]C[6]2)(CF3)(OPd)(H)	F(CCFF)	112.5740	0.604	3	112.5740	0.365	3	112.5740	0.365	3	112.2972	2.511	53	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:2:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(F)3	C(C[6a]C[6a]2)(CF3)(OC)(H)	F(CCFF)	C(CC[6a]HO)(F)3	C(C[6a]C[6a]2)(CF3)(OC)(H)	F(CCFF)	111.9107	1.657	15	111.9107	2.746	15	112.2804	1.501	33	112.2972	2.511	53	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:2:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(F)3	C(C[6a]C[6a]2)(CF3)(OH)(H)	F(CCFF)	C(CC[6a]HO)(F)3	C(C[6a]C[6a]2)(CF3)(OH)(H)	F(CCFF)	112.1800	0.780	3	112.1800	0.608	3	112.2804	1.501	33	112.2972	2.511	53	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:2:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(F)3	C(C[6a]C[6a]2)(CF3)(OPd)(H)	F(CCFF)	C(CC[6a]HO)(F)3	C(C[6a]C[6a]2)(CF3)(OPd)(H)	F(CCFF)	112.6701	0.536	15	112.6701	0.287	15	112.2804	1.501	33	112.2972	2.511	53	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:2:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:S-2:H-1:	C-4:	C(CC[6a]HS)(F)3	C(C[6a]C[6a]2)(CF3)(SC)(H)	F(CCFF)	C(CC[6a]HS)(F)3	C(C[6a]C[6a]2)(CF3)(SC)(H)	F(CCFF)	112.3693	1.631	3	112.3693	2.659	3	112.3693	2.659	3	112.2972	2.511	53	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:2:1:	4:	C-4:F-1:F-1:I-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(F)2(I)	C(C[6a]C[6a]2)(CFFI)(OH)(H)	F(CCFI)	C(CC[6a]HO)(F)2(I)	C(C[6a]C[6a]2)(CFFI)(OH)(H)	F(CCFI)	109.6275	1.020	2	109.6275	1.041	2	109.6275	1.041	2	112.2972	2.511	53	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:2:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-2:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)(CC)(OH)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)(CC)(OH)	F(CCFF)	111.6671	0.932	9	111.6671	0.869	9	111.6671	0.869	9	111.5837	0.813	12	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:2:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:O-2:O-2:	C-4:	C(CC[6a]OO)(F)3	C(C[6a]C[6a]N[6a])(CF3)(OH)2	F(CCFF)	C(CC[6a]OO)(F)3	C(C[6a]C[6a]N[6a])(CF3)(OH)2	F(CCFF)	111.3333	0.935	3	111.3333	0.874	3	111.3333	0.874	3	111.5837	0.813	12	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C(CC[5a]HN)(F)3	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	F(CCFF)	C(CC[5a]HN)(F)3	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	F(CCFF)	112.3365	0.984	6	112.3365	0.968	6	112.3818	1.283	9	111.7888	2.878	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C(CC[5a]HN)(F)3	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	F(CCFF)	C(CC[5a]HN)(F)3	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	F(CCFF)	112.4723	1.641	3	112.4723	2.692	3	112.3818	1.283	9	111.7888	2.878	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:1:	4:	C-4:F-1:F-1:F-1:	C[6]-3:C-4:C-3:H-1:	C-4:	C(CC[6]CH)(F)3	C(C[6]C[6]2)(CF3)(COO)(H)	F(CCFF)	C(CC[6]CH)(F)3	C(C[6]C[6]2)(CF3)(COO)(H)	F(CCFF)	112.2230	2.811	3	112.2230	7.903	3	112.2230	7.903	3	111.7888	2.878	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-3:H-1:	C-4:	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CF3)(COO)(H)	F(CCFF)	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CF3)(COO)(H)	F(CCFF)	112.2170	1.713	3	112.2170	2.934	3	112.2170	2.934	3	111.7888	2.878	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(F)3	C(C[6a]C[6a]2)(CF3)(NCH)(H)	F(CCFF)	C(CC[6a]HN)(F)3	C(C[6a]C[6a]2)(CF3)(NCH)(H)	F(CCFF)	111.9313	0.499	6	111.9313	0.249	6	111.9313	0.249	6	111.7888	2.878	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:1:	4:	C-4:F-1:F-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(F)2(H)	C(C[6a]C[6a]2)(CFFH)(NSS)(H)	F(CCFH)	C(CC[6a]HN)(F)2(H)	C(C[6a]C[6a]2)(CFFH)(NSS)(H)	F(CCFH)	108.1815	0.388	2	108.1815	0.151	2	108.1815	0.151	2	111.7888	2.878	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:1:	4:	C-4:F-1:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(F)(H)2	C(C[6a]C[6a]2)(CFHH)(NCH)(H)	F(CCHH)	C(CC[6a]HN)(F)(H)2	C(C[6a]C[6a]2)(CFHH)(NCH)(H)	F(CCHH)	110.2250	0.000	1	110.2250	0.000	1	110.2250	0.000	1	111.7888	2.878	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:2:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:C-3:O-2:	C-4:	C(CC[5a]CO)(F)3	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	F(CCFF)	C(CC[5a]CO)(F)3	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	F(CCFF)	111.7597	1.946	3	111.7597	3.788	3	111.8779	1.843	9	111.9355	1.960	105	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:2:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:C-3:O-2:	C-4:	C(CC[5a]CO)(F)3	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	F(CCFF)	C(CC[5a]CO)(F)3	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	F(CCFF)	111.9370	1.192	6	111.9370	1.420	6	111.8779	1.843	9	111.9355	1.960	105	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-3:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a,6a]C[6a])(CF3)(CNO)(OH)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a,6a]C[6a])(CF3)(CNO)(OH)	F(CCFF)	112.0150	1.787	3	112.0150	3.194	3	112.0194	1.972	87	111.9355	1.960	105	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-3:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)(CCH)(OSi)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)(CCH)(OSi)	F(CCFF)	111.7170	0.224	3	111.7170	0.050	3	112.0194	1.972	87	111.9355	1.960	105	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-3:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	F(CCFF)	112.2043	1.720	15	112.2043	2.959	15	112.0194	1.972	87	111.9355	1.960	105	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-3:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)(COO)(OC)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)(COO)(OC)	F(CCFF)	112.0195	1.371	63	112.0195	1.879	63	112.0194	1.972	87	111.9355	1.960	105	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-3:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)(COO)(OH)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)(COO)(OH)	F(CCFF)	111.4013	1.274	3	111.4013	1.622	3	112.0194	1.972	87	111.9355	1.960	105	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:N-3:C-2:	C-4:	C(CC[6a]CN)(F)3	C(C[6a]C[6a]2)(CF3)(NCH)(CN)	F(CCFF)	C(CC[6a]CN)(F)3	C(C[6a]C[6a]2)(CF3)(NCH)(CN)	F(CCFF)	111.1863	0.431	3	111.1863	0.186	3	111.2977	0.391	6	111.9355	1.960	105	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:N-3:C-2:	C-4:	C(CC[6a]CN)(F)3	C(C[6a]C[6a]2)(CF3)(NHS)(CN)	F(CCFF)	C(CC[6a]CN)(F)3	C(C[6a]C[6a]2)(CF3)(NHS)(CN)	F(CCFF)	111.4090	0.868	3	111.4090	0.754	3	111.2977	0.391	6	111.9355	1.960	105	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:3:2:	4:	C-4:F-1:F-1:F-1:	N-3:C-4:C-3:C-2:	C-4:	C(CCCN)(F)3	C(NC[6a]H)(CF3)(COO)(CC)	F(CCFF)	C(CCCN)(F)3	C(NC[6a]H)(CF3)(COO)(CC)	F(CCFF)	110.9500	2.407	3	110.9500	5.794	3	110.9500	5.794	3	111.9355	1.960	105	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-3:C-4:C-4:H-1:	C-4:	C(CCCH)(F)3	C(CN[5]O)(CCHO)(CF3)(H)	F(CCFF)	C(CCCH)(F)3	C(CN[5]O)(CCHO)(CF3)(H)	F(CCFF)	112.2686	2.359	5	112.2686	5.567	5	112.2686	5.567	5	111.6844	3.018	170	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[5]-3:C-4:C-4:H-1:	C-4:	C(CC[5]CH)(F)3	C(C[5]C[5]2)(CCHH)(CF3)(H)	F(CCFF)	C(CC[5]CH)(F)3	C(C[5]C[5]2)(CCHH)(CF3)(H)	F(CCFF)	111.9935	0.981	6	111.9935	0.962	6	111.9935	0.962	6	111.6844	3.018	170	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:C-4:F-1:	C-4:	C(CC[5a]CF)(F)3	C(C[5a]C[5a]N[5a])(CF3)2(F)	F(CCFF)	C(CC[5a]CF)(F)3	C(C[5a]C[5a]N[5a])(CF3)2(F)	F(CCFF)	110.8941	1.750	42	110.8941	3.064	42	110.8941	3.064	42	111.6844	3.018	170	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:C-4:H-1:	C-4:	C(CC[5a]CH)(F)3	C(C[5a]C[5a,6a]C[5a])(CCCH)(CF3)(H)	F(CCFF)	C(CC[5a]CH)(F)3	C(C[5a]C[5a,6a]C[5a])(CCCH)(CF3)(H)	F(CCFF)	112.8607	1.048	6	112.8607	1.099	6	112.6378	0.862	12	111.6844	3.018	170	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:C-4:H-1:	C-4:	C(CC[5a]CH)(F)3	C(C[5a]C[5a]N[5a])(CCHH)(CF3)(H)	F(CCFF)	C(CC[5a]CH)(F)3	C(C[5a]C[5a]N[5a])(CCHH)(CF3)(H)	F(CCFF)	112.3847	0.981	3	112.3847	0.962	3	112.6378	0.862	12	111.6844	3.018	170	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:C-4:H-1:	C-4:	C(CC[5a]CH)(F)3	C(C[5a]C[5a]O[5a])(CCHH)(CF3)(H)	F(CCFF)	C(CC[5a]CH)(F)3	C(C[5a]C[5a]O[5a])(CCHH)(CF3)(H)	F(CCFF)	112.4453	0.855	3	112.4453	0.731	3	112.6378	0.862	12	111.6844	3.018	170	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:F-1:	C-4:	C(CC[6a]CF)(F)3	C(C[6a]C[6a]2)(CF3)2(F)	F(CCFF)	C(CC[6a]CF)(F)3	C(C[6a]C[6a]2)(CF3)2(F)	F(CCFF)	110.7872	1.646	24	110.7872	2.710	24	110.7872	2.710	24	111.6844	3.018	170	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CCCH)(CF3)(H)	F(CCFF)	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CCCH)(CF3)(H)	F(CCFF)	112.3913	0.397	3	112.3913	0.157	3	112.5395	1.842	27	111.6844	3.018	170	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	F(CCFF)	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	F(CCFF)	112.5709	1.084	15	112.5709	1.174	15	112.5395	1.842	27	111.6844	3.018	170	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CC[6a]CH)(CF3)(H)	F(CCFF)	C(CC[6a]CH)(F)3	C(C[6a]C[6a]2)(CC[6a]CH)(CF3)(H)	F(CCFF)	112.5366	1.970	9	112.5366	3.883	9	112.5395	1.842	27	111.6844	3.018	170	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-1:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(O)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(O)	F(CCFF)	112.0897	1.814	42	112.0897	3.292	42	112.0897	3.292	42	111.6844	3.018	170	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:1:	4:	C-4:F-1:F-1:F-1:	P-3:C-4:C-4:F-1:	C-4:	C(CCFP)(F)3	C(PC[6a]2)(CF3)2(F)	F(CCFF)	C(CCFP)(F)3	C(PC[6a]2)(CF3)2(F)	F(CCFF)	111.5510	1.245	12	111.5510	1.549	12	111.5510	1.549	12	111.6844	3.018	170	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:Br-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(Br)(F)2	C(C[6a]C[6a]2)(CBrFF)(CHHN)(OH)	F(CBrCF)	C(CC[6a]CO)(Br)(F)2	C(C[6a]C[6a]2)(CBrFF)(CHHN)(OH)	F(CBrCF)	110.3695	0.046	2	110.3695	0.002	2	110.3695	0.002	2	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-3:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CRuC)(CF3)2(OH)	F(CCFF)	C(CCCO)(F)3	C(CRuC)(CF3)2(OH)	F(CCFF)	111.6104	1.233	18	111.6104	1.519	18	111.6104	1.519	18	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:C-4:O-2:	C-4:	C(CC[5a]CO)(F)3	C(C[5a]C[5a,6a]C[5a])(CFFH)(CF3)(OH)	F(CCFF)	C(CC[5a]CO)(F)3	C(C[5a]C[5a,6a]C[5a])(CFFH)(CF3)(OH)	F(CCFF)	112.4133	1.115	3	112.4133	1.243	3	112.4133	1.243	3	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6]-3:C-4:C-4:O-2:	C-4:	C(CC[6]CO)(F)3	C(C[6]C[6]2)(CC[6a]CH)(CF3)(OH)	F(CCFF)	C(CC[6]CO)(F)3	C(C[6]C[6]2)(CC[6a]CH)(CF3)(OH)	F(CCFF)	112.4013	1.349	3	112.4013	1.821	3	112.2234	1.568	27	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6]-3:C-4:C-4:O-2:	C-4:	C(CC[6]CO)(F)3	C(C[6]C[6]2)(CC[6a]HH)(CF3)(OH)	F(CCFF)	C(CC[6]CO)(F)3	C(C[6]C[6]2)(CC[6a]HH)(CF3)(OH)	F(CCFF)	112.3290	0.932	6	112.3290	0.868	6	112.2234	1.568	27	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6]-3:C-4:C-4:O-2:	C-4:	C(CC[6]CO)(F)3	C(C[6]C[6]N[6])(CF3)2(OPt)	F(CCFF)	C(CC[6]CO)(F)3	C(C[6]C[6]N[6])(CF3)2(OPt)	F(CCFF)	112.1586	1.384	18	112.1586	1.915	18	112.2234	1.568	27	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CCCH)(CF3)(OH)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CCCH)(CF3)(OH)	F(CCFF)	112.2337	1.531	6	112.2337	2.344	6	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CCCH)(CF3)(OPb)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CCCH)(CF3)(OPb)	F(CCFF)	112.4935	0.577	6	112.4935	0.333	6	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CCFF)(CF3)(OH)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CCFF)(CF3)(OH)	F(CCFF)	111.9137	1.780	3	111.9137	3.167	3	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	F(CCFF)	112.1012	0.927	21	112.1012	0.859	21	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	F(CCFF)	111.9488	0.964	6	111.9488	0.930	6	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OCu)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OCu)	F(CCFF)	112.0790	1.616	6	112.0790	2.612	6	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OFe)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OFe)	F(CCFF)	112.1772	1.472	24	112.1772	2.167	24	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OH)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OH)	F(CCFF)	111.9061	1.613	90	111.9061	2.602	90	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OPd)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OPd)	F(CCFF)	112.9672	2.141	6	112.9672	4.582	6	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OPt)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OPt)	F(CCFF)	112.0188	1.763	6	112.0188	3.107	6	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OSb)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OSb)	F(CCFF)	111.7247	1.844	30	111.7247	3.400	30	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OSn)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OSn)	F(CCFF)	111.5533	2.824	11	111.5533	7.972	11	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OTi)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CF3)2(OTi)	F(CCFF)	111.4411	1.194	36	111.4411	1.425	36	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CHHN)(CF3)(OH)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CHHN)(CF3)(OH)	F(CCFF)	112.2616	0.711	9	112.2616	0.506	9	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CHHO)(CF3)(OH)	F(CCFF)	C(CC[6a]CO)(F)3	C(C[6a]C[6a]2)(CHHO)(CF3)(OH)	F(CCFF)	112.5543	0.748	3	112.5543	0.560	3	111.9195	2.414	263	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:S-2:	C-4:	C(CC[6a]CS)(F)3	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	F(CCFF)	C(CC[6a]CS)(F)3	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	F(CCFF)	112.9887	0.760	3	112.9887	0.578	3	112.9887	0.578	3	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:H-1:	C[5a]-3:C-4:C-4:O-2:	C-4:	C(CC[5a]CO)(F)2(H)	C(C[5a]C[5a,6a]C[5a])(CFFH)(CF3)(OH)	F(CCFH)	C(CC[5a]CO)(F)2(H)	C(C[5a]C[5a,6a]C[5a])(CFFH)(CF3)(OH)	F(CCFH)	111.2215	0.629	2	111.2215	0.395	2	110.8220	0.376	4	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:F-1:H-1:	C[5a]-3:C-4:C-4:O-2:	C-4:	C(CC[5a]CO)(F)2(H)	C(C[5a]C[5a]N[5a])(CCHH)(CFFH)(OH)	F(CCFH)	C(CC[5a]CO)(F)2(H)	C(C[5a]C[5a]N[5a])(CCHH)(CFFH)(OH)	F(CCFH)	110.4225	0.308	2	110.4225	0.095	2	110.8220	0.376	4	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:2:	4:	C-4:F-1:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(F)(H)2	C(C[6a]C[6a]2)(CCHH)(CFHH)(OH)	F(CCHH)	C(CC[6a]CO)(F)(H)2	C(C[6a]C[6a]2)(CCHH)(CFHH)(OH)	F(CCHH)	109.4070	0.246	2	109.4070	0.061	2	109.4070	0.061	2	111.9034	2.288	322	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:3:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:C-3:	C-4:	C(CC[6a]CC)(F)3	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	F(CCFF)	C(CC[6a]CC)(F)3	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	F(CCFF)	112.5770	1.421	3	112.5770	2.021	3	113.2118	1.621	6	112.7804	1.318	18	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:3:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:C-3:	C-4:	C(CC[6a]CC)(F)3	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	F(CCFF)	C(CC[6a]CC)(F)3	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	F(CCFF)	113.8467	0.908	3	113.8467	0.824	3	113.2118	1.621	6	112.7804	1.318	18	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:3:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:N-3:	C-4:	C(CC[6a]CN)(F)3	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	F(CCFF)	C(CC[6a]CN)(F)3	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	F(CCFF)	112.4757	0.805	6	112.4757	0.648	6	112.5647	1.148	12	112.7804	1.318	18	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:3:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:N-3:	C-4:	C(CC[6a]CN)(F)3	C(C[6a]C[6a]2)(CF3)(CH3)(NHP)	F(CCFF)	C(CC[6a]CN)(F)3	C(C[6a]C[6a]2)(CF3)(CH3)(NHP)	F(CCFF)	113.0567	1.613	3	113.0567	2.602	3	112.5647	1.148	12	112.7804	1.318	18	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:3:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:N-3:	C-4:	C(CC[6a]CN)(F)3	C(C[6a]C[6a]2)(CHHN)(CF3)(NHS)	F(CCFF)	C(CC[6a]CN)(F)3	C(C[6a]C[6a]2)(CHHN)(CF3)(NHS)	F(CCFF)	112.2507	1.249	3	112.2507	1.560	3	112.5647	1.148	12	112.7804	1.318	18	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:4:	4:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:C-4:C-4:	C-4:	C(CC[5a]CC)(F)3	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHN)(CF3)	F(CCFF)	C(CC[5a]CC)(F)3	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHN)(CF3)	F(CCFF)	111.9107	0.794	3	111.9107	0.630	3	111.9107	0.630	3	112.0068	2.707	60	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:4:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:C-4:	C-4:	C(CC[6a]CC)(F)3	C(C[6a]C[6a,6a]N[6a])(CF3)(CH3)2	F(CCFF)	C(CC[6a]CC)(F)3	C(C[6a]C[6a,6a]N[6a])(CF3)(CH3)2	F(CCFF)	112.5687	2.416	6	112.5687	5.838	6	112.5694	3.212	24	112.0068	2.707	60	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:4:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:C-4:	C-4:	C(CC[6a]CC)(F)3	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	F(CCFF)	C(CC[6a]CC)(F)3	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	F(CCFF)	112.1423	0.664	9	112.1423	0.440	9	112.5694	3.212	24	112.0068	2.707	60	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:4:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:C-4:	C-4:	C(CC[6a]CC)(F)3	C(C[6a]C[6a]2)(CC[6a]2O)(CF3)(CH3)	F(CCFF)	C(CC[6a]CC)(F)3	C(C[6a]C[6a]2)(CC[6a]2O)(CF3)(CH3)	F(CCFF)	113.1690	2.945	3	113.1690	8.675	3	112.5694	3.212	24	112.0068	2.707	60	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:4:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:C-4:	C-4:	C(CC[6a]CC)(F)3	C(C[6a]C[6a]2)(CC[6a]CO)(CF3)(CH3)	F(CCFF)	C(CC[6a]CC)(F)3	C(C[6a]C[6a]2)(CC[6a]CO)(CF3)(CH3)	F(CCFF)	113.2380	1.923	3	113.2380	3.699	3	112.5694	3.212	24	112.0068	2.707	60	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:4:	4:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:C-4:C-4:	C-4:	C(CC[6a]CC)(F)3	C(C[6a]C[6a]2)(CC[6a]HO)(CF3)(CH3)	F(CCFF)	C(CC[6a]CC)(F)3	C(C[6a]C[6a]2)(CC[6a]HO)(CF3)(CH3)	F(CCFF)	112.5837	2.484	3	112.5837	6.172	3	112.5694	3.212	24	112.0068	2.707	60	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:4:	4:	C-4:F-1:F-1:F-1:	O-3:C-4:C-4:C-4:	C-4:	C(CCCO)(F)3	C(OAlBa)(CF3)3	F(CCFF)	C(CCCO)(F)3	C(OAlBa)(CF3)3	F(CCFF)	110.8083	1.369	11	110.8083	1.874	11	111.7897	2.265	29	112.0068	2.707	60	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:4:	4:	C-4:F-1:F-1:F-1:	O-3:C-4:C-4:C-4:	C-4:	C(CCCO)(F)3	C(OInLi)(CCHH)(CF3)2	F(CCFF)	C(CCCO)(F)3	C(OInLi)(CCHH)(CF3)2	F(CCFF)	112.0457	1.149	6	112.0457	1.321	6	111.7897	2.265	29	112.0068	2.707	60	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:4:	4:	C-4:F-1:F-1:F-1:	O-3:C-4:C-4:C-4:	C-4:	C(CCCO)(F)3	C(OLiMg)(CF3)2(CH3)	F(CCFF)	C(CCCO)(F)3	C(OLiMg)(CF3)2(CH3)	F(CCFF)	112.5614	1.346	12	112.5614	1.811	12	111.7897	2.265	29	112.0068	2.707	60	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:4:	4:	C-4:F-1:F-1:H-1:	C[5a]-3:C-4:C-4:C-4:	C-4:	C(CC[5a]CC)(F)2(H)	C(C[5a]C[5a,6a]C[5a])(CCHH)2(CFFH)	F(CCFH)	C(CC[5a]CC)(F)2(H)	C(C[5a]C[5a,6a]C[5a])(CCHH)2(CFFH)	F(CCFH)	110.3860	0.246	2	110.3860	0.061	2	110.3860	0.061	2	112.0068	2.707	60	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	3:4:4:4:	4:	C-4:F-1:F-1:H-1:	C[6a]-3:C-4:C-4:C-4:	C-4:	C(CC[6a]CC)(F)2(H)	C(C[6a]C[6a]2)(CCHH)(CFFH)(CHHN)	F(CCFH)	C(CC[6a]CC)(F)2(H)	C(C[6a]C[6a]2)(CCHH)(CFFH)(CHHN)	F(CCFH)	110.1695	0.357	2	110.1695	0.128	2	110.1695	0.128	2	112.0068	2.707	60	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:1:1:1:	4:	C-4:Br-1:F-1:F-1:	C-4:Br-1:F-1:F-1:	C-4:	C(CBrFF)(Br)(F)2	C(CBrFF)(Br)(F)2	F(CBrCF)	C(CBrFF)(Br)(F)2	C(CBrFF)(Br)(F)2	F(CBrCF)	108.8690	0.193	4	108.8690	0.037	4	108.8690	0.037	4	109.4497	4.876	46	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:1:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:H-1:H-1:I-1:	C-4:	C(CHHI)(F)3	C(CF3)(H)2(I)	F(CCFF)	C(CHHI)(F)3	C(CF3)(H)2(I)	F(CCFF)	111.9762	1.168	6	111.9762	1.363	6	111.9762	1.363	6	109.4497	4.876	46	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:1:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:H-1:H-1:O-1:	C-4:	C(CHHO)(F)3	C(CF3)(H)2(O)	F(CCFF)	C(CHHO)(F)3	C(CF3)(H)2(O)	F(CCFF)	112.9695	2.727	6	112.9695	7.436	6	112.9695	7.436	6	109.4497	4.876	46	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:1:1:1:	4:	C-4:F-1:F-1:I-1:	C-4:F-1:F-1:I-1:	C-4:	C(CFFI)(F)2(I)	C(CFFI)(F)2(I)	F(CCFI)	C(CFFI)(F)2(I)	C(CFFI)(F)2(I)	F(CCFI)	108.3179	0.889	30	108.3179	0.790	30	108.3179	0.790	30	109.4497	4.876	46	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:N-2:H-1:H-1:	C-4:	C(CHHN)(F)3	C(CF3)(NC)(H)2	F(CCFF)	C(CHHN)(F)3	C(CF3)(NC)(H)2	F(CCFF)	111.6083	1.386	3	111.6083	1.922	3	111.6083	1.922	3	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(F)3	C(CF3)(OB)(H)2	F(CCFF)	C(CHHO)(F)3	C(CF3)(OB)(H)2	F(CCFF)	112.0076	1.078	18	112.0076	1.162	18	111.8559	3.151	530	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(F)3	C(CF3)(OC)(H)2	F(CCFF)	C(CHHO)(F)3	C(CF3)(OC)(H)2	F(CCFF)	112.0267	1.471	129	112.0267	2.163	129	111.8559	3.151	530	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(F)3	C(CF3)(OCo)(H)2	F(CCFF)	C(CHHO)(F)3	C(CF3)(OCo)(H)2	F(CCFF)	112.5023	1.423	3	112.5023	2.024	3	111.8559	3.151	530	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(F)3	C(CF3)(OH)(H)2	F(CCFF)	C(CHHO)(F)3	C(CF3)(OH)(H)2	F(CCFF)	112.3274	1.101	58	112.3274	1.213	58	111.8559	3.151	530	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(F)3	C(CF3)(OP)(H)2	F(CCFF)	C(CHHO)(F)3	C(CF3)(OP)(H)2	F(CCFF)	111.6632	1.975	313	111.6632	3.902	313	111.8559	3.151	530	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(F)3	C(CF3)(ORu)(H)2	F(CCFF)	C(CHHO)(F)3	C(CF3)(ORu)(H)2	F(CCFF)	112.5220	0.791	3	112.5220	0.626	3	111.8559	3.151	530	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(F)3	C(CF3)(OS)(H)2	F(CCFF)	C(CHHO)(F)3	C(CF3)(OS)(H)2	F(CCFF)	112.5720	2.961	6	112.5720	8.766	6	111.8559	3.151	530	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:S-2:H-1:H-1:	C-4:	C(CHHS)(F)3	C(CF3)(SC)(H)2	F(CCFF)	C(CHHS)(F)3	C(CF3)(SC)(H)2	F(CCFF)	112.3066	2.094	9	112.3066	4.387	9	112.5245	2.796	17	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:S-2:H-1:H-1:	C-4:	C(CHHS)(F)3	C(CF3)(STi)(H)2	F(CCFF)	C(CHHS)(F)3	C(CF3)(STi)(H)2	F(CCFF)	112.7696	1.117	8	112.7696	1.249	8	112.5245	2.796	17	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:F-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(F)2(H)	C(CFFH)(OC)(H)2	F(CCFH)	C(CHHO)(F)2(H)	C(CFFH)(OC)(H)2	F(CCFH)	110.3850	1.199	18	110.3850	1.439	18	110.4100	1.363	24	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:F-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(F)2(H)	C(CFFH)(OH)(H)2	F(CCFH)	C(CHHO)(F)2(H)	C(CFFH)(OH)(H)2	F(CCFH)	110.4850	1.171	6	110.4850	1.372	6	110.4100	1.363	24	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(F)(H)2	C(CFHH)(OC)(H)2	F(CCHH)	C(CHHO)(F)(H)2	C(CFHH)(OC)(H)2	F(CCHH)	109.6547	0.679	3	109.6547	0.461	3	110.5830	3.754	4	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:1:1:	4:	C-4:F-1:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(F)(H)2	C(CFHH)(OPd)(H)2	F(CCHH)	C(CHHO)(F)(H)2	C(CFHH)(OPd)(H)2	F(CCHH)	113.3680	0.000	1	113.3680	0.000	1	110.5830	3.754	4	111.8055	3.156	578	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:2:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-2:C-2:O-2:	C-4:	C(CCCO)(F)3	C(CF3)(CC)2(OC)	F(CCFF)	C(CCCO)(F)3	C(CF3)(CC)2(OC)	F(CCFF)	110.8043	0.198	3	110.8043	0.039	3	110.8043	0.039	3	110.8043	0.039	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:2:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:N-2:C-4:H-1:	C-4:	C(CCHN)(F)3	C(CC[6a]CH)(NC[5])(CF3)(H)	F(CCFF)	C(CCHN)(F)3	C(CC[6a]CH)(NC[5])(CF3)(H)	F(CCFF)	112.2678	2.276	6	112.2678	5.179	6	112.2678	5.179	6	112.2678	5.179	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:1:1:	4:	C-4:Br-1:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(Br)(F)2	C(CBrFF)(CCH)(F)2	F(CBrCF)	C(CCFF)(Br)(F)2	C(CBrFF)(CCH)(F)2	F(CBrCF)	108.6690	0.799	2	108.6690	0.638	2	108.6690	0.638	2	110.8636	7.327	99	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CF3)(CCF)(F)2	F(CCFF)	C(CCFF)(F)3	C(CF3)(CCF)(F)2	F(CCFF)	110.8480	0.553	3	110.8480	0.306	3	110.4158	8.604	53	110.8636	7.327	99	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CF3)(CCO)(F)2	F(CCFF)	C(CCFF)(F)3	C(CF3)(CCO)(F)2	F(CCFF)	110.8737	0.928	9	110.8737	0.862	9	110.4158	8.604	53	110.8636	7.327	99	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CF3)(CNO)(F)2	F(CCFF)	C(CCFF)(F)3	C(CF3)(CNO)(F)2	F(CCFF)	110.1758	1.214	6	110.1758	1.475	6	110.4158	8.604	53	110.8636	7.327	99	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CF3)(COO)(F)2	F(CCFF)	C(CCFF)(F)3	C(CF3)(COO)(F)2	F(CCFF)	110.3021	3.553	35	110.3021	12.626	35	110.4158	8.604	53	110.8636	7.327	99	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:F-1:H-1:	C-4:	C(CCFH)(F)3	C(CF3)(CNO)(F)(H)	F(CCFF)	C(CCFH)(F)3	C(CF3)(CNO)(F)(H)	F(CCFF)	109.2978	3.849	9	109.2978	14.816	9	109.2978	14.816	9	110.8636	7.327	99	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CF3)(CCH)(H)2	F(CCFF)	C(CCHH)(F)3	C(CF3)(CCH)(H)2	F(CCFF)	112.6777	0.640	6	112.6777	0.410	6	112.7048	0.842	9	110.8636	7.327	99	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CF3)(CNS)(H)2	F(CCFF)	C(CCHH)(F)3	C(CF3)(CNS)(H)2	F(CCFF)	112.7590	1.529	3	112.7590	2.337	3	112.7048	0.842	9	110.8636	7.327	99	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(F)3	C(CF3)(NCC)(H)2	F(CCFF)	C(CHHN)(F)3	C(CF3)(NCC)(H)2	F(CCFF)	112.3568	1.261	15	112.3568	1.589	15	112.2628	1.279	21	110.8636	7.327	99	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(F)3	C(CF3)(NCH)(H)2	F(CCFF)	C(CHHN)(F)3	C(CF3)(NCH)(H)2	F(CCFF)	112.0278	0.757	6	112.0278	0.573	6	112.2628	1.279	21	110.8636	7.327	99	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:P-3:F-1:F-1:	C-4:	C(CFFP)(F)3	C(CF3)(PCC)(F)2	F(CCFF)	C(CFFP)(F)3	C(CF3)(PCC)(F)2	F(CCFF)	110.3873	0.952	3	110.3873	0.906	3	110.3873	0.906	3	110.8636	7.327	99	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:1:1:	4:	C-4:F-1:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(F)(H)2	C(CFHH)(NCH)(H)2	F(CCHH)	C(CHHN)(F)(H)2	C(CFHH)(NCH)(H)2	F(CCHH)	109.9030	0.000	1	109.9030	0.000	1	109.7110	0.074	2	110.8636	7.327	99	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:1:1:	4:	C-4:F-1:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(F)(H)2	C(CFHH)(NHS)(H)2	F(CCHH)	C(CHHN)(F)(H)2	C(CFHH)(NHS)(H)2	F(CCHH)	109.5190	0.000	1	109.5190	0.000	1	109.7110	0.074	2	110.8636	7.327	99	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:N-2:H-1:	C-4:	C(CCHN)(F)3	C(CF3)(CCH)(NN)(H)	F(CCFF)	C(CCHN)(F)3	C(CF3)(CCH)(NN)(H)	F(CCFF)	112.5023	1.413	3	112.5023	1.996	3	112.5023	1.996	3	111.6076	0.878	35	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:O-2:H-1:	C-4:	C(CCHO)(F)3	C(CF3)(COO)(OH)(H)	F(CCFF)	C(CCHO)(F)3	C(CF3)(COO)(OH)(H)	F(CCFF)	111.6354	0.767	30	111.6354	0.589	30	111.6354	0.589	30	111.6076	0.878	35	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:2:1:	4:	C-4:F-1:F-1:H-1:	C-4:C-3:O-2:H-1:	C-4:	C(CCHO)(F)2(H)	C(CFFH)(COO)(OH)(H)	F(CCFH)	C(CCHO)(F)2(H)	C(CFFH)(COO)(OH)(H)	F(CCFH)	109.8480	0.382	2	109.8480	0.146	2	109.8480	0.146	2	111.6076	0.878	35	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:2:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:C-2:O-2:	C-4:	C(CCCO)(F)3	C(CF3)(COO)(CC)(OH)	F(CCFF)	C(CCCO)(F)3	C(CF3)(COO)(CC)(OH)	F(CCFF)	112.4137	0.246	3	112.4137	0.060	3	112.4137	0.060	3	112.0145	0.564	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:2:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:O-2:O-2:	C-4:	C(CCOO)(F)3	C(CF3)(CCH)(OH)2	F(CCFF)	C(CCOO)(F)3	C(CF3)(CCH)(OH)2	F(CCFF)	111.6153	0.934	3	111.6153	0.872	3	111.6153	0.872	3	112.0145	0.564	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:N-3:H-1:	C-4:	C(CCHN)(F)3	C(CF3)(CCH)(NHS)(H)	F(CCFF)	C(CCHN)(F)3	C(CF3)(CCH)(NHS)(H)	F(CCFF)	112.2477	1.299	3	112.2477	1.686	3	112.2477	1.686	3	112.2477	1.686	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:C-3:O-2:	C-4:	C(CCCO)(F)3	C(CF3)(CCH)(COO)(OH)	F(CCFF)	C(CCCO)(F)3	C(CF3)(CCH)(COO)(OH)	F(CCFF)	111.8975	1.273	6	111.8975	1.621	6	111.8975	1.621	6	111.8975	1.621	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:C-4:F-1:	C-4:	C(CCCF)(F)3	C(CC[6a]HN)(CN[5]O)(CF3)(F)	F(CCFF)	C(CCCF)(F)3	C(CC[6a]HN)(CN[5]O)(CF3)(F)	F(CCFF)	111.6830	1.407	3	111.6830	1.980	3	111.6830	1.980	3	112.2170	1.766	30	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:C-4:H-1:	C-4:	C(CCCH)(F)3	C(CC[6a]HN)(CC[6a]O)(CF3)(H)	F(CCFF)	C(CCCH)(F)3	C(CC[6a]HN)(CC[6a]O)(CF3)(H)	F(CCFF)	112.7937	0.742	3	112.7937	0.551	3	112.4179	2.078	21	112.2170	1.766	30	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:C-4:H-1:	C-4:	C(CCCH)(F)3	C(CC[6a]HN)(CN[5]O)(CF3)(H)	F(CCFF)	C(CCCH)(F)3	C(CC[6a]HN)(CN[5]O)(CF3)(H)	F(CCFF)	112.4190	1.665	12	112.4190	2.772	12	112.4179	2.078	21	112.2170	1.766	30	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-3:C-4:H-1:	C-4:	C(CCCH)(F)3	C(CC[6a]HO)(CN[5]O)(CF3)(H)	F(CCFF)	C(CCCH)(F)3	C(CC[6a]HO)(CN[5]O)(CF3)(H)	F(CCFF)	112.2278	1.365	6	112.2278	1.864	6	112.4179	2.078	21	112.2170	1.766	30	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:N-3:C-4:H-1:	C-4:	C(CCHN)(F)3	C(CC[6a]CH)(NC[5]H)(CF3)(H)	F(CCFF)	C(CCHN)(F)3	C(CC[6a]CH)(NC[5]H)(CF3)(H)	F(CCFF)	111.4873	0.645	3	111.4873	0.416	3	111.7810	0.569	6	112.2170	1.766	30	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:N-3:C-4:H-1:	C-4:	C(CCHN)(F)3	C(CC[6a]HN)(NC[6a]H)(CF3)(H)	F(CCFF)	C(CCHN)(F)3	C(CC[6a]HN)(NC[6a]H)(CF3)(H)	F(CCFF)	112.0747	0.865	3	112.0747	0.748	3	111.7810	0.569	6	112.2170	1.766	30	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:3:4:4:	4:	C-4:F-1:F-1:F-1:	C-4:O-3:C-4:C-4:	C-4:	C(CCCO)(F)3	C(CCHH)(OZn2)(CF3)2	F(CCFF)	C(CCCO)(F)3	C(CCHH)(OZn2)(CF3)2	F(CCFF)	111.8607	1.384	11	111.8607	1.916	11	111.8607	1.916	11	111.8607	1.916	11	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(Br)(F)2	C(CBrFF)(CCFF)(F)2	F(CBrCF)	C(CCFF)(Br)(F)2	C(CBrFF)(CCFF)(F)2	F(CBrCF)	109.7270	0.703	22	109.7270	0.494	22	109.7270	0.494	22	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:F-1:F-1:	C[5]-4:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(Br)(F)2	C(C[5]C[5]O[5]H)(CBrFF)(F)2	F(CBrCF)	C(CC[5]FF)(Br)(F)2	C(C[5]C[5]O[5]H)(CBrFF)(F)2	F(CBrCF)	109.4742	1.025	4	109.4742	1.051	4	109.4742	1.051	4	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(Cl)(F)2	C(CClFF)(CHHO)(F)2	F(CClCF)	C(CCFF)(Cl)(F)2	C(CClFF)(CHHO)(F)2	F(CClCF)	108.7320	0.147	2	108.7320	0.022	2	108.7320	0.022	2	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	B-4:C-4:F-1:F-1:	C-4:	C(CBFF)(F)3	C(BHHP)(CF3)(F)2	F(CCFF)	C(CBFF)(F)3	C(BHHP)(CF3)(F)2	F(CCFF)	111.8223	1.300	3	111.8223	1.690	3	111.6267	1.214	6	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	B-4:C-4:F-1:F-1:	C-4:	C(CBFF)(F)3	C(BN[6]HH)(CF3)(F)2	F(CCFF)	C(CBFF)(F)3	C(BN[6]HH)(CF3)(F)2	F(CCFF)	111.4310	1.110	3	111.4310	1.231	3	111.6267	1.214	6	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CBFF)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CBFF)(CF3)(F)2	F(CCFF)	110.7400	1.168	3	110.7400	1.365	3	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CCCF)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CCCF)(CF3)(F)2	F(CCFF)	110.5610	1.056	3	110.5610	1.116	3	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CCFF)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CCFF)(CF3)(F)2	F(CCFF)	110.6796	1.450	510	110.6796	2.101	510	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CCHH)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CCHH)(CF3)(F)2	F(CCFF)	110.8226	1.094	12	110.8226	1.198	12	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CC[5]CO)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CC[5]CO)(CF3)(F)2	F(CCFF)	110.9026	1.569	59	110.9026	2.461	59	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CC[5]FF)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CC[5]FF)(CF3)(F)2	F(CCFF)	110.5973	1.524	60	110.5973	2.323	60	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CC[5]HH)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CC[5]HH)(CF3)(F)2	F(CCFF)	110.6177	0.868	3	110.6177	0.754	3	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CC[5a]FF)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CC[5a]FF)(CF3)(F)2	F(CCFF)	110.3776	0.993	9	110.3776	0.985	9	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CC[6]FF)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CC[6]FF)(CF3)(F)2	F(CCFF)	110.9410	1.189	8	110.9410	1.415	8	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CC[6a]CO)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CC[6a]CO)(CF3)(F)2	F(CCFF)	110.9421	1.830	23	110.9421	3.349	23	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CC[6a]C[5]O)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CC[6a]C[5]O)(CF3)(F)2	F(CCFF)	111.3253	2.057	3	111.3253	4.231	3	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CC[6a]FF)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CC[6a]FF)(CF3)(F)2	F(CCFF)	110.5690	1.133	45	110.5690	1.283	45	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CFFI)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CFFI)(CF3)(F)2	F(CCFF)	110.9717	0.522	6	110.9717	0.273	6	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CHHO)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CHHO)(CF3)(F)2	F(CCFF)	110.9430	0.621	3	110.9430	0.386	3	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CIrCF)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CIrCF)(CF3)(F)2	F(CCFF)	111.7188	3.538	6	111.7188	12.515	6	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CIrFF)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CIrFF)(CF3)(F)2	F(CCFF)	110.7837	2.223	12	110.7837	4.942	12	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CIrFH)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CIrFH)(CF3)(F)2	F(CCFF)	111.2040	0.973	3	111.2040	0.947	3	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CMoFF)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CMoFF)(CF3)(F)2	F(CCFF)	111.3997	1.809	3	111.3997	3.273	3	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)3	C(CRhFF)(CF3)(F)2	F(CCFF)	C(CCFF)(F)3	C(CRhFF)(CF3)(F)2	F(CCFF)	111.3353	1.405	15	111.3353	1.974	15	110.7248	2.170	786	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:F-1:H-1:	C-4:	C(CCFH)(F)3	C(CNiFF)(CF3)(F)(H)	F(CCFF)	C(CCFH)(F)3	C(CNiFF)(CF3)(F)(H)	F(CCFF)	111.7577	2.014	3	111.7577	4.057	3	111.7577	4.057	3	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CCCH)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CCCH)(CF3)(H)2	F(CCFF)	112.9970	1.627	3	112.9970	2.646	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CCCS)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CCCS)(CF3)(H)2	F(CCFF)	113.1010	1.965	3	113.1010	3.863	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CCHH)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CCHH)(CF3)(H)2	F(CCFF)	112.9999	1.012	27	112.9999	1.024	27	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CCHN)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CCHN)(CF3)(H)2	F(CCFF)	113.1550	0.650	3	113.1550	0.423	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CCHS)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CCHS)(CF3)(H)2	F(CCFF)	113.2860	2.028	3	113.2860	4.114	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[3,5]CC)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[3,5]CC)(CF3)(H)2	F(CCFF)	113.1270	2.076	3	113.1270	4.310	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[3]CC)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[3]CC)(CF3)(H)2	F(CCFF)	113.1880	1.487	6	113.1880	2.211	6	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[5,6]CN)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[5,6]CN)(CF3)(H)2	F(CCFF)	112.5050	2.456	3	112.5050	6.032	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[5]CN)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[5]CN)(CF3)(H)2	F(CCFF)	112.4507	1.286	3	112.4507	1.654	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[5]HH)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[5]HH)(CF3)(H)2	F(CCFF)	112.6449	0.668	9	112.6449	0.447	9	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[5a]C[6a]H)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[5a]C[6a]H)(CF3)(H)2	F(CCFF)	112.7203	0.380	3	112.7203	0.144	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[6,6]ClH)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[6,6]ClH)(CF3)(H)2	F(CCFF)	112.0333	1.904	3	112.0333	3.624	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[6]CN)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[6]CN)(CF3)(H)2	F(CCFF)	112.0677	2.282	3	112.0677	5.207	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[6a]2C)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[6a]2C)(CF3)(H)2	F(CCFF)	113.0175	2.269	6	113.0175	5.148	6	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[6a]CC)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[6a]CC)(CF3)(H)2	F(CCFF)	113.2513	1.595	6	113.2513	2.544	6	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[6a]CH)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[6a]CH)(CF3)(H)2	F(CCFF)	112.6250	0.941	12	112.6250	0.885	12	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[6a]C[6]H)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[6a]C[6]H)(CF3)(H)2	F(CCFF)	112.7210	1.701	3	112.7210	2.895	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CC[6a]HN)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CC[6a]HN)(CF3)(H)2	F(CCFF)	112.7370	1.213	3	112.7370	1.471	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CGeHH)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CGeHH)(CF3)(H)2	F(CCFF)	112.8083	0.560	3	112.8083	0.314	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CHHS)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CHHS)(CF3)(H)2	F(CCFF)	111.7390	3.808	6	111.7390	14.501	6	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CSeCH)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CSeCH)(CF3)(H)2	F(CCFF)	112.5015	3.046	6	112.5015	9.276	6	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CSiHH)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CSiHH)(CF3)(H)2	F(CCFF)	112.8716	0.581	24	112.8716	0.338	24	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)3	C(CSnHH)(CF3)(H)2	F(CCFF)	C(CCHH)(F)3	C(CSnHH)(CF3)(H)2	F(CCFF)	113.2823	0.474	3	113.2823	0.225	3	112.8082	2.154	144	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:H-1:O-1:	C-4:	C(CCHO)(F)3	C(CF3)2(H)(O)	F(CCFF)	C(CCHO)(F)3	C(CF3)2(H)(O)	F(CCFF)	112.4908	1.792	23	112.4908	3.210	23	112.4908	3.210	23	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(F)3	C(CF3)(NH3)(H)2	F(CCFF)	C(CHHN)(F)3	C(CF3)(NH3)(H)2	F(CCFF)	112.4083	2.835	3	112.4083	8.038	3	112.4083	8.038	3	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C-4:P-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(CF3)(PO3)(F)2	F(CCFF)	C(CFFP)(F)3	C(CF3)(PO3)(F)2	F(CCFF)	111.3350	0.313	3	111.3350	0.098	3	111.3350	0.098	3	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[4]-4:C-4:F-1:F-1:	C-4:	C(CC[4]FF)(F)3	C(C[4]C[6a]C[4]O[4])(CF3)(F)2	F(CCFF)	C(CC[4]FF)(F)3	C(C[4]C[6a]C[4]O[4])(CF3)(F)2	F(CCFF)	110.8240	1.175	3	110.8240	1.382	3	110.8240	1.382	3	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5,5]-4:C-4:F-1:F-1:	C-4:	C(CC[5,5]FF)(F)3	C(C[5,5]C[5,5]O[5]2)(CF3)(F)2	F(CCFF)	C(CC[5,5]FF)(F)3	C(C[5,5]C[5,5]O[5]2)(CF3)(F)2	F(CCFF)	110.6253	0.834	3	110.6253	0.695	3	110.6253	0.695	3	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5,6,6]-4:C-4:F-1:F-1:	C-4:	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	F(CCFF)	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	F(CCFF)	110.6009	0.845	15	110.6009	0.714	15	110.6408	0.585	24	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5,6,6]-4:C-4:F-1:F-1:	C-4:	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5a,6,6])(CF3)(F)2	F(CCFF)	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5a,6,6])(CF3)(F)2	F(CCFF)	111.1427	0.779	3	111.1427	0.607	3	110.6408	0.585	24	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5,6,6]-4:C-4:F-1:F-1:	C-4:	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]C[5,6,6]2)(CF3)(F)2	F(CCFF)	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]C[5,6,6]2)(CF3)(F)2	F(CCFF)	110.4450	0.288	3	110.4450	0.083	3	110.6408	0.585	24	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5,6,6]-4:C-4:F-1:F-1:	C-4:	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]C[5a,6,6]C[5,6,6])(CF3)(F)2	F(CCFF)	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]C[5a,6,6]C[5,6,6])(CF3)(F)2	F(CCFF)	110.5340	0.756	3	110.5340	0.571	3	110.6408	0.585	24	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5,6]-4:C-4:H-1:H-1:	C-4:	C(CC[5,6]HH)(F)3	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(CF3)(H)2	F(CCFF)	C(CC[5,6]HH)(F)3	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(CF3)(H)2	F(CCFF)	113.4473	1.734	3	113.4473	3.007	3	113.4473	3.007	3	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(F)3	C(C[5]C[5,6a]N[5]H)(CF3)(F)2	F(CCFF)	C(CC[5]FF)(F)3	C(C[5]C[5,6a]N[5]H)(CF3)(F)2	F(CCFF)	110.7773	0.470	3	110.7773	0.221	3	111.0582	2.535	233	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(F)3	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	F(CCFF)	C(CC[5]FF)(F)3	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	F(CCFF)	111.0635	1.629	218	111.0635	2.655	218	111.0582	2.535	233	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(F)3	C(C[5]C[5]2C)(CF3)(F)2	F(CCFF)	C(CC[5]FF)(F)3	C(C[5]C[5]2C)(CF3)(F)2	F(CCFF)	111.2647	1.046	6	111.2647	1.095	6	111.0582	2.535	233	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(F)3	C(C[5]C[5]2H)(CF3)(F)2	F(CCFF)	C(CC[5]FF)(F)3	C(C[5]C[5]2H)(CF3)(F)2	F(CCFF)	110.6640	0.810	3	110.6640	0.656	3	111.0582	2.535	233	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(F)3	C(C[5]C[5]O[5]O)(CF3)(F)2	F(CCFF)	C(CC[5]FF)(F)3	C(C[5]C[5]O[5]O)(CF3)(F)2	F(CCFF)	110.9370	1.372	3	110.9370	1.884	3	111.0582	2.535	233	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(F)3	C(C[5]C[5,5]C[5]C)(CF3)(H)2	F(CCFF)	C(CC[5]HH)(F)3	C(C[5]C[5,5]C[5]C)(CF3)(H)2	F(CCFF)	112.7297	2.166	3	112.7297	4.692	3	112.8236	2.182	30	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(F)3	C(C[5]C[5,5a]C[5,6a]C[6a])(CF3)(H)2	F(CCFF)	C(CC[5]HH)(F)3	C(C[5]C[5,5a]C[5,6a]C[6a])(CF3)(H)2	F(CCFF)	112.3713	2.159	3	112.3713	4.660	3	112.8236	2.182	30	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(F)3	C(C[5]C[5,6a]C[5]H)(CF3)(H)2	F(CCFF)	C(CC[5]HH)(F)3	C(C[5]C[5,6a]C[5]H)(CF3)(H)2	F(CCFF)	112.9680	0.458	3	112.9680	0.210	3	112.8236	2.182	30	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(F)3	C(C[5]C[5]2Cl)(CF3)(H)2	F(CCFF)	C(CC[5]HH)(F)3	C(C[5]C[5]2Cl)(CF3)(H)2	F(CCFF)	112.5117	2.300	3	112.5117	5.288	3	112.8236	2.182	30	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(F)3	C(C[5]C[5]2H)(CF3)(H)2	F(CCFF)	C(CC[5]HH)(F)3	C(C[5]C[5]2H)(CF3)(H)2	F(CCFF)	112.9640	0.473	3	112.9640	0.224	3	112.8236	2.182	30	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(F)3	C(C[5]C[5]N[5]H)(CF3)(H)2	F(CCFF)	C(CC[5]HH)(F)3	C(C[5]C[5]N[5]H)(CF3)(H)2	F(CCFF)	113.0232	0.891	9	113.0232	0.794	9	112.8236	2.182	30	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(F)3	C(C[5]C[6a]C[5]N[5])(CF3)(H)2	F(CCFF)	C(CC[5]HH)(F)3	C(C[5]C[6a]C[5]N[5])(CF3)(H)2	F(CCFF)	112.8108	2.253	6	112.8108	5.076	6	112.8236	2.182	30	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6,6]-4:C-4:H-1:H-1:	C-4:	C(CC[6,6]HH)(F)3	C(C[6,6]C[4,6,6]C[6,6]N)(CF3)(H)2	F(CCFF)	C(CC[6,6]HH)(F)3	C(C[6,6]C[4,6,6]C[6,6]N)(CF3)(H)2	F(CCFF)	113.0915	1.447	6	113.0915	2.095	6	112.9423	2.981	9	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6,6]-4:C-4:H-1:H-1:	C-4:	C(CC[6,6]HH)(F)3	C(C[6,6]C[6,6]C[6]2)(CF3)(H)2	F(CCFF)	C(CC[6,6]HH)(F)3	C(C[6,6]C[6,6]C[6]2)(CF3)(H)2	F(CCFF)	112.6440	2.547	3	112.6440	6.486	3	112.9423	2.981	9	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6]-4:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(F)3	C(C[6]C[3,6]C[6]C)(CF3)(H)2	F(CCFF)	C(CC[6]HH)(F)3	C(C[6]C[3,6]C[6]C)(CF3)(H)2	F(CCFF)	112.9704	1.709	12	112.9704	2.922	12	112.8459	1.852	33	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6]-4:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(F)3	C(C[6]C[6,6a]C[6]C)(CF3)(H)2	F(CCFF)	C(CC[6]HH)(F)3	C(C[6]C[6,6a]C[6]C)(CF3)(H)2	F(CCFF)	112.8457	1.044	9	112.8457	1.090	9	112.8459	1.852	33	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6]-4:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(F)3	C(C[6]C[6,6a]C[6]H)(CF3)(H)2	F(CCFF)	C(CC[6]HH)(F)3	C(C[6]C[6,6a]C[6]H)(CF3)(H)2	F(CCFF)	112.8420	1.316	3	112.8420	1.731	3	112.8459	1.852	33	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6]-4:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(F)3	C(C[6]C[6,6a]O[6]C)(CF3)(H)2	F(CCFF)	C(CC[6]HH)(F)3	C(C[6]C[6,6a]O[6]C)(CF3)(H)2	F(CCFF)	112.5867	2.072	3	112.5867	4.294	3	112.8459	1.852	33	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6]-4:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(F)3	C(C[6]C[6]2C)(CF3)(H)2	F(CCFF)	C(CC[6]HH)(F)3	C(C[6]C[6]2C)(CF3)(H)2	F(CCFF)	112.6900	1.022	3	112.6900	1.045	3	112.8459	1.852	33	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	C[6]-4:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(F)3	C(C[6]C[6]2F)(CF3)(H)2	F(CCFF)	C(CC[6]HH)(F)3	C(C[6]C[6]2F)(CF3)(H)2	F(CCFF)	112.7673	1.373	3	112.7673	1.886	3	112.8459	1.852	33	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	N-4:C-4:H-1:H-1:	C-4:	C(CHHN)(F)3	C(NCCH)(CF3)(H)2	F(CCFF)	C(CHHN)(F)3	C(NCCH)(CF3)(H)2	F(CCFF)	111.4123	1.986	6	111.4123	3.945	6	111.9671	6.673	15	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	N-4:C-4:H-1:H-1:	C-4:	C(CHHN)(F)3	C(NNiCC)(CF3)(H)2	F(CCFF)	C(CHHN)(F)3	C(NNiCC)(CF3)(H)2	F(CCFF)	112.3370	2.971	9	112.3370	8.828	9	111.9671	6.673	15	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-4:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PC[6]CrC)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PC[6]CrC)(CF3)(F)2	F(CCFF)	110.7752	0.902	6	110.7752	0.813	6	110.6600	1.387	184	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-4:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PC[6a]2Cr)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PC[6a]2Cr)(CF3)(F)2	F(CCFF)	111.2900	0.178	3	111.2900	0.032	3	110.6600	1.387	184	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-4:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PC[6a]2Ir)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PC[6a]2Ir)(CF3)(F)2	F(CCFF)	111.6560	1.823	3	111.6560	3.322	3	110.6600	1.387	184	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-4:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PC[6a]2Pt)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PC[6a]2Pt)(CF3)(F)2	F(CCFF)	111.0293	2.127	3	111.0293	4.524	3	110.6600	1.387	184	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-4:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PC[6a]PtC)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PC[6a]PtC)(CF3)(F)2	F(CCFF)	110.4837	1.057	6	110.4837	1.118	6	110.6600	1.387	184	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-4:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PIrCC)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PIrCC)(CF3)(F)2	F(CCFF)	110.6943	1.119	61	110.6943	1.251	61	110.6600	1.387	184	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-4:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PN[6]2Mo)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PN[6]2Mo)(CF3)(F)2	F(CCFF)	111.2400	0.393	6	111.2400	0.155	6	110.6600	1.387	184	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-4:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PPtCC)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PPtCC)(CF3)(F)2	F(CCFF)	110.6140	1.519	36	110.6140	2.309	36	110.6600	1.387	184	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-4:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PPtCO)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PPtCO)(CF3)(F)2	F(CCFF)	110.4425	1.013	36	110.4425	1.026	36	110.6600	1.387	184	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-4:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PRhCO)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PRhCO)(CF3)(F)2	F(CCFF)	110.5721	0.950	12	110.5721	0.903	12	110.6600	1.387	184	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-4:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PRuCC)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PRuCC)(CF3)(F)2	F(CCFF)	110.6063	1.248	12	110.6063	1.558	12	110.6600	1.387	184	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	S-4:C-4:F-1:F-1:	C-4:	C(CFFS)(F)3	C(SNOO)(CF3)(F)2	F(CCFF)	C(CFFS)(F)3	C(SNOO)(CF3)(F)2	F(CCFF)	110.5762	1.384	6	110.5762	1.915	6	110.5762	1.915	6	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:F-1:	Si-4:C-4:F-1:F-1:	C-4:	C(CSiFF)(F)3	C(SiC3)(CF3)(F)2	F(CCFF)	C(CSiFF)(F)3	C(SiC3)(CF3)(F)2	F(CCFF)	110.6068	0.734	27	110.6068	0.538	27	110.6068	0.538	27	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:H-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)2(H)	C(CCFF)(CFFH)(F)2	F(CCFH)	C(CCFF)(F)2(H)	C(CCFF)(CFFH)(F)2	F(CCFH)	108.4450	0.791	4	108.4450	0.625	4	108.7996	0.814	14	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:H-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)2(H)	C(CFFH)(CHHO)(F)2	F(CCFH)	C(CCFF)(F)2(H)	C(CFFH)(CHHO)(F)2	F(CCFH)	108.9415	0.943	10	108.9415	0.890	10	108.7996	0.814	14	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)2(H)	C(CCHH)(CFFH)(H)2	F(CCFH)	C(CCHH)(F)2(H)	C(CCHH)(CFFH)(H)2	F(CCFH)	110.6285	0.059	2	110.6285	0.003	2	110.1691	0.996	10	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)2(H)	C(CCHS)(CFFH)(H)2	F(CCFH)	C(CCHH)(F)2(H)	C(CCHS)(CFFH)(H)2	F(CCFH)	109.5350	0.959	2	109.5350	0.919	2	110.1691	0.996	10	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)2(H)	C(CC[6a]CC)(CFFH)(H)2	F(CCFH)	C(CCHH)(F)2(H)	C(CC[6a]CC)(CFFH)(H)2	F(CCFH)	110.9845	2.112	2	110.9845	4.461	2	110.1691	0.996	10	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)2(H)	C(CC[6a]HN)(CFFH)(H)2	F(CCFH)	C(CCHH)(F)2(H)	C(CC[6a]HN)(CFFH)(H)2	F(CCFH)	109.8487	0.453	4	109.8487	0.205	4	110.1691	0.996	10	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(F)2(H)	C(CFFH)(NH3)(H)2	F(CCFH)	C(CHHN)(F)2(H)	C(CFFH)(NH3)(H)2	F(CCFH)	110.4025	1.944	4	110.4025	3.781	4	110.4025	3.781	4	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:H-1:	C-4:S-4:F-1:F-1:	C-4:	C(CFFS)(F)2(H)	C(CFFH)(SO3)(F)2	F(CCFH)	C(CFFS)(F)2(H)	C(CFFH)(SO3)(F)2	F(CCFH)	108.9805	0.675	2	108.9805	0.456	2	108.9805	0.456	2	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(F)2(H)	C(C[5]C[6a]C[5]O[5])(CFFH)(H)2	F(CCFH)	C(CC[5]HH)(F)2(H)	C(C[5]C[6a]C[5]O[5])(CFFH)(H)2	F(CCFH)	109.6995	2.275	2	109.6995	5.175	2	109.6995	5.175	2	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(F)2(H)	C(C[6]C[6,6a]C[6]C)(CFFH)(H)2	F(CCFH)	C(CC[6]HH)(F)2(H)	C(C[6]C[6,6a]C[6]C)(CFFH)(H)2	F(CCFH)	110.4910	1.330	4	110.4910	1.769	4	110.4910	1.769	4	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:I-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)2(I)	C(CCFF)(CFFI)(F)2	F(CCFI)	C(CCFF)(F)2(I)	C(CCFF)(CFFI)(F)2	F(CCFI)	108.8225	1.207	78	108.8225	1.456	78	108.8249	1.437	80	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:F-1:I-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(F)2(I)	C(CFFI)(CF3)(F)2	F(CCFI)	C(CCFF)(F)2(I)	C(CFFI)(CF3)(F)2	F(CCFI)	108.9190	1.201	2	108.9190	1.442	2	108.8249	1.437	80	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)(H)2	C(CCFH)(CFHH)(H)2	F(CCHH)	C(CCHH)(F)(H)2	C(CCFH)(CFHH)(H)2	F(CCHH)	109.8650	0.074	2	109.8650	0.005	2	109.9796	0.764	5	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)(H)2	C(CCHH)(CFHH)(H)2	F(CCHH)	C(CCHH)(F)(H)2	C(CCHH)(CFHH)(H)2	F(CCHH)	111.0730	0.000	1	111.0730	0.000	1	109.9796	0.764	5	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(F)(H)2	C(CFHH)(CHHP)(H)2	F(CCHH)	C(CCHH)(F)(H)2	C(CFHH)(CHHP)(H)2	F(CCHH)	109.5475	1.206	2	109.5475	1.454	2	109.9796	0.764	5	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(F)(H)2	C(CFHH)(NC3)(H)2	F(CCHH)	C(CHHN)(F)(H)2	C(CFHH)(NC3)(H)2	F(CCHH)	111.7770	0.000	1	111.7770	0.000	1	109.7578	3.378	13	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(F)(H)2	C(CFHH)(NCCH)(H)2	F(CCHH)	C(CHHN)(F)(H)2	C(CFHH)(NCCH)(H)2	F(CCHH)	109.0550	0.249	2	109.0550	0.062	2	109.7578	3.378	13	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(F)(H)2	C(CFHH)(NH3)(H)2	F(CCHH)	C(CHHN)(F)(H)2	C(CFHH)(NH3)(H)2	F(CCHH)	109.6964	1.982	10	109.6964	3.930	10	109.7578	3.378	13	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:H-1:H-1:	N[3x6]-4:C-4:H-1:H-1:	C-4:	C(CN[3x6]HH)(F)(H)2	C(N[3x6]C[6,6]3)(CFHH)(H)2	F(CCHH)	C(CN[3x6]HH)(F)(H)2	C(N[3x6]C[6,6]3)(CFHH)(H)2	F(CCHH)	111.7620	0.000	1	111.7620	0.000	1	111.7620	0.000	1	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	C-4:	C(CN[6]HH)(F)(H)2	C(N[6]C[6]2C)(CFHH)(H)2	F(CCHH)	C(CN[6]HH)(F)(H)2	C(N[6]C[6]2C)(CFHH)(H)2	F(CCHH)	111.1510	0.000	1	111.1510	0.000	1	111.1510	0.000	1	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:H-1:H-1:	S-4:C-4:H-1:H-1:	C-4:	C(CHHS)(F)(H)2	C(SC[6a]OO)(CFHH)(H)2	F(CCHH)	C(CHHS)(F)(H)2	C(SC[6a]OO)(CFHH)(H)2	F(CCHH)	109.5530	0.000	1	109.5530	0.000	1	109.5530	0.000	1	110.9340	2.878	1703	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-2:H-1:	C-4:	C(CCHN)(F)3	C(CCHH)(CF3)(NN)(H)	F(CCFF)	C(CCHN)(F)3	C(CCHH)(CF3)(NN)(H)	F(CCFF)	111.8963	0.659	3	111.8963	0.434	3	112.3693	0.868	6	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-2:H-1:	C-4:	C(CCHN)(F)3	C(CCHN)(CF3)(NS)(H)	F(CCFF)	C(CCHN)(F)3	C(CCHN)(CF3)(NS)(H)	F(CCFF)	112.8423	1.032	3	112.8423	1.065	3	112.3693	0.868	6	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)3	C(CCHH)(CF3)(OH)(H)	F(CCFF)	C(CCHO)(F)3	C(CCHH)(CF3)(OH)(H)	F(CCFF)	112.0858	0.335	9	112.0858	0.112	9	111.5088	2.817	454	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)3	C(CC[6a]CC)(CF3)(OC)(H)	F(CCFF)	C(CCHO)(F)3	C(CC[6a]CC)(CF3)(OC)(H)	F(CCFF)	112.0043	1.899	3	112.0043	3.606	3	111.5088	2.817	454	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)3	C(CC[6a]CH)(CF3)(OC)(H)	F(CCFF)	C(CCHO)(F)3	C(CC[6a]CH)(CF3)(OC)(H)	F(CCFF)	112.2573	0.752	3	112.2573	0.566	3	111.5088	2.817	454	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)3	C(CC[6a]CH)(CF3)(OH)(H)	F(CCFF)	C(CCHO)(F)3	C(CC[6a]CH)(CF3)(OH)(H)	F(CCFF)	112.3108	1.123	6	112.3108	1.261	6	111.5088	2.817	454	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)3	C(CF3)2(OB)(H)	F(CCFF)	C(CCHO)(F)3	C(CF3)2(OB)(H)	F(CCFF)	111.4945	1.326	47	111.4945	1.759	47	111.5088	2.817	454	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)3	C(CF3)2(OBi)(H)	F(CCFF)	C(CCHO)(F)3	C(CF3)2(OBi)(H)	F(CCFF)	111.8670	1.661	30	111.8670	2.759	30	111.5088	2.817	454	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)3	C(CF3)2(OC)(H)	F(CCFF)	C(CCHO)(F)3	C(CF3)2(OC)(H)	F(CCFF)	111.5378	1.433	70	111.5378	2.054	70	111.5088	2.817	454	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)3	C(CF3)2(OH)(H)	F(CCFF)	C(CCHO)(F)3	C(CF3)2(OH)(H)	F(CCFF)	111.7055	2.047	140	111.7055	4.192	140	111.5088	2.817	454	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)3	C(CF3)2(ONb)(H)	F(CCFF)	C(CCHO)(F)3	C(CF3)2(ONb)(H)	F(CCFF)	111.5295	1.608	11	111.5295	2.584	11	111.5088	2.817	454	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)3	C(CF3)2(OP)(H)	F(CCFF)	C(CCHO)(F)3	C(CF3)2(OP)(H)	F(CCFF)	111.0016	1.506	114	111.0016	2.267	114	111.5088	2.817	454	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)3	C(CF3)2(OZn)(H)	F(CCFF)	C(CCHO)(F)3	C(CF3)2(OZn)(H)	F(CCFF)	111.4536	1.783	12	111.4536	3.180	12	111.5088	2.817	454	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)3	C(CHHS)(CF3)(OH)(H)	F(CCFF)	C(CCHO)(F)3	C(CHHS)(CF3)(OH)(H)	F(CCFF)	112.0528	0.981	9	112.0528	0.962	9	111.5088	2.817	454	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:O-1:	C-4:	C(CCOO)(F)3	C(CF3)2(OH)(O)	F(CCFF)	C(CCOO)(F)3	C(CF3)2(OH)(O)	F(CCFF)	112.2512	2.200	6	112.2512	4.841	6	112.2512	4.841	6	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C[4]-4:C-4:O-2:H-1:	C-4:	C(CC[4]HO)(F)3	C(C[4]C[4]N[4]H)(CF3)(OH)(H)	F(CCFF)	C(CC[4]HO)(F)3	C(C[4]C[4]N[4]H)(CF3)(OH)(H)	F(CCFF)	111.9221	0.903	12	111.9221	0.815	12	111.9221	0.815	12	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:O-2:H-1:	C-4:	C(CC[5]HO)(F)3	C(C[5]C[5,6a]C[5]C)(CF3)(OH)(H)	F(CCFF)	C(CC[5]HO)(F)3	C(C[5]C[5,6a]C[5]C)(CF3)(OH)(H)	F(CCFF)	112.3730	1.134	3	112.3730	1.286	3	112.3730	1.286	3	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:F-1:	C[6]-4:C-4:O-2:H-1:	C-4:	C(CC[6]HO)(F)3	C(C[6]C[6]2H)(CF3)(OC)(H)	F(CCFF)	C(CC[6]HO)(F)3	C(C[6]C[6]2H)(CF3)(OC)(H)	F(CCFF)	112.0513	1.871	3	112.0513	3.501	3	112.0513	3.501	3	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:F-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)2(H)	C(CFFH)(CHHS)(OH)(H)	F(CCFH)	C(CCHO)(F)2(H)	C(CFFH)(CHHS)(OH)(H)	F(CCFH)	109.4065	0.760	4	109.4065	0.577	4	109.4065	0.577	4	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)(H)2	C(CCHO)(CFHH)(OH)(H)	F(CCHH)	C(CCHO)(F)(H)2	C(CCHO)(CFHH)(OH)(H)	F(CCHH)	109.0190	0.000	1	109.0190	0.000	1	109.5474	0.972	8	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)(H)2	C(CFHH)(CHHN)(OC)(H)	F(CCHH)	C(CCHO)(F)(H)2	C(CFHH)(CHHN)(OC)(H)	F(CCHH)	108.8170	0.000	1	108.8170	0.000	1	109.5474	0.972	8	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)(H)2	C(CFHH)(CHHS)(OH)(H)	F(CCHH)	C(CCHO)(F)(H)2	C(CFHH)(CHHS)(OH)(H)	F(CCHH)	109.5730	0.530	2	109.5730	0.281	2	109.5474	0.972	8	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:1:	4:	C-4:F-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(F)(H)2	C(CFHH)2(OC)(H)	F(CCHH)	C(CCHO)(F)(H)2	C(CFHH)2(OC)(H)	F(CCHH)	109.8492	1.334	4	109.8492	1.780	4	109.5474	0.972	8	111.4981	2.814	496	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-2:O-2:	C-4:	C(CCCO)(F)3	C(CCHN)(CF3)(CC)(OH)	F(CCFF)	C(CCCO)(F)3	C(CCHN)(CF3)(CC)(OH)	F(CCFF)	111.7912	0.274	6	111.7912	0.075	6	111.7912	0.075	6	111.9286	2.230	84	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:O-2:	C-4:	C(CCOO)(F)3	C(CCFF)(CF3)(OH)2	F(CCFF)	C(CCOO)(F)3	C(CCFF)(CF3)(OH)2	F(CCFF)	111.4557	1.535	3	111.4557	2.355	3	111.9594	2.448	74	111.9286	2.230	84	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:O-2:	C-4:	C(CCOO)(F)3	C(CCHH)(CF3)(OC)(OH)	F(CCFF)	C(CCOO)(F)3	C(CCHH)(CF3)(OC)(OH)	F(CCFF)	111.6277	0.428	3	111.6277	0.183	3	111.9594	2.448	74	111.9286	2.230	84	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:O-2:	C-4:	C(CCOO)(F)3	C(CCHN)(CF3)(OH)2	F(CCFF)	C(CCOO)(F)3	C(CCHN)(CF3)(OH)2	F(CCFF)	111.7217	1.184	3	111.7217	1.401	3	111.9594	2.448	74	111.9286	2.230	84	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:O-2:	C-4:	C(CCOO)(F)3	C(CC[6a]FF)(CF3)(OH)2	F(CCFF)	C(CCOO)(F)3	C(CC[6a]FF)(CF3)(OH)2	F(CCFF)	111.3760	1.551	6	111.3760	2.406	6	111.9594	2.448	74	111.9286	2.230	84	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:O-2:	C-4:	C(CCOO)(F)3	C(CF3)2(OCo)(OH)	F(CCFF)	C(CCOO)(F)3	C(CF3)2(OCo)(OH)	F(CCFF)	111.9678	1.684	23	111.9678	2.837	23	111.9594	2.448	74	111.9286	2.230	84	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:O-2:O-2:	C-4:	C(CCOO)(F)3	C(CF3)2(OCu)(OC)	F(CCFF)	C(CCOO)(F)3	C(CF3)2(OCu)(OC)	F(CCFF)	112.1407	1.621	36	112.1407	2.626	36	111.9594	2.448	74	111.9286	2.230	84	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:2:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:O-2:O-2:	C-4:	C(CC[5]OO)(F)3	C(C[5]C[5]O[5]H)(CF3)(OH)2	F(CCFF)	C(CC[5]OO)(F)3	C(C[5]C[5]O[5]H)(CF3)(OH)2	F(CCFF)	111.7970	1.520	3	111.7970	2.311	3	111.7970	2.311	3	111.9286	2.230	84	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:2:2:	4:	C-4:F-1:H-1:H-1:	C-4:C-4:O-2:O-2:	C-4:	C(CCOO)(F)(H)2	C(CFHH)(CHHO)(OH)2	F(CCHH)	C(CCOO)(F)(H)2	C(CFHH)(CHHO)(OH)2	F(CCHH)	110.8650	0.000	1	110.8650	0.000	1	110.8650	0.000	1	111.9286	2.230	84	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:H-1:	C-4:	C(CCCH)(F)3	C(CCCH)(CF3)(CCH)(H)	F(CCFF)	C(CCCH)(F)3	C(CCCH)(CF3)(CCH)(H)	F(CCFF)	112.3413	0.454	3	112.3413	0.206	3	112.7126	0.984	24	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:H-1:	C-4:	C(CCCH)(F)3	C(CCHH)(CF3)(CCH)(H)	F(CCFF)	C(CCCH)(F)3	C(CCHH)(CF3)(CCH)(H)	F(CCFF)	112.6117	0.302	3	112.6117	0.091	3	112.7126	0.984	24	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:H-1:	C-4:	C(CCCH)(F)3	C(CCHH)(CF3)(COO)(H)	F(CCFF)	C(CCCH)(F)3	C(CCHH)(CF3)(COO)(H)	F(CCFF)	112.6793	1.828	3	112.6793	3.342	3	112.7126	0.984	24	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:H-1:	C-4:	C(CCCH)(F)3	C(CC[5]HO)(CF3)(CCH)(H)	F(CCFF)	C(CCCH)(F)3	C(CC[5]HO)(CF3)(CCH)(H)	F(CCFF)	113.3360	0.942	3	113.3360	0.888	3	112.7126	0.984	24	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:H-1:	C-4:	C(CCCH)(F)3	C(CC[6a]HO)(CF3)(CCO)(H)	F(CCFF)	C(CCCH)(F)3	C(CC[6a]HO)(CF3)(CCO)(H)	F(CCFF)	113.0057	0.834	3	113.0057	0.695	3	112.7126	0.984	24	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:H-1:	C-4:	C(CCCH)(F)3	C(CHHN)(CF3)(CNO)(H)	F(CCFF)	C(CCCH)(F)3	C(CHHN)(CF3)(CNO)(H)	F(CCFF)	112.5757	1.126	9	112.5757	1.268	9	112.7126	0.984	24	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)3	C(CCCH)(CF3)(NHS)(H)	F(CCFF)	C(CCHN)(F)3	C(CCCH)(CF3)(NHS)(H)	F(CCFF)	112.3083	0.832	3	112.3083	0.693	3	112.1721	1.988	75	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)3	C(CCFF)(CF3)(NHS)(H)	F(CCFF)	C(CCHN)(F)3	C(CCFF)(CF3)(NHS)(H)	F(CCFF)	111.8710	2.785	3	111.8710	7.756	3	112.1721	1.988	75	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)3	C(CCHH)(CF3)(NCH)(H)	F(CCFF)	C(CCHN)(F)3	C(CCHH)(CF3)(NCH)(H)	F(CCFF)	112.1766	1.000	21	112.1766	1.000	21	112.1721	1.988	75	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)3	C(CCHH)(CF3)(NCO)(H)	F(CCFF)	C(CCHN)(F)3	C(CCHH)(CF3)(NCO)(H)	F(CCFF)	112.2830	1.245	3	112.2830	1.551	3	112.1721	1.988	75	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)3	C(CCHH)(CF3)(NHN)(H)	F(CCFF)	C(CCHN)(F)3	C(CCHH)(CF3)(NHN)(H)	F(CCFF)	113.3397	1.987	3	113.3397	3.949	3	112.1721	1.988	75	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)3	C(CCHH)(CF3)(NHS)(H)	F(CCFF)	C(CCHN)(F)3	C(CCHH)(CF3)(NHS)(H)	F(CCFF)	112.4493	1.101	6	112.4493	1.212	6	112.1721	1.988	75	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)3	C(CCHN)(CF3)(NHS)(H)	F(CCFF)	C(CCHN)(F)3	C(CCHN)(CF3)(NHS)(H)	F(CCFF)	112.1753	2.275	3	112.1753	5.177	3	112.1721	1.988	75	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)3	C(CCHO)(CF3)(NHS)(H)	F(CCFF)	C(CCHN)(F)3	C(CCHO)(CF3)(NHS)(H)	F(CCFF)	112.0013	1.348	12	112.0013	1.817	12	112.1721	1.988	75	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)3	C(CCHS)(CF3)(NCH)(H)	F(CCFF)	C(CCHN)(F)3	C(CCHS)(CF3)(NCH)(H)	F(CCFF)	113.0097	1.580	3	113.0097	2.497	3	112.1721	1.988	75	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)3	C(CC[6a]CH)(CF3)(NCC)(H)	F(CCFF)	C(CCHN)(F)3	C(CC[6a]CH)(CF3)(NCC)(H)	F(CCFF)	112.1513	1.234	3	112.1513	1.523	3	112.1721	1.988	75	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)3	C(CHHO)(CF3)(NCC)(H)	F(CCFF)	C(CCHN)(F)3	C(CHHO)(CF3)(NCC)(H)	F(CCFF)	111.7270	1.997	12	111.7270	3.987	12	112.1721	1.988	75	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)3	C(CHHP)(CF3)(NHS)(H)	F(CCFF)	C(CCHN)(F)3	C(CHHP)(CF3)(NHS)(H)	F(CCFF)	112.1157	0.751	3	112.1157	0.564	3	112.1721	1.988	75	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:C-3:H-1:	C-4:	C(CC[5]CH)(F)3	C(C[5]C[5]2C)(CF3)(CCH)(H)	F(CCFF)	C(CC[5]CH)(F)3	C(C[5]C[5]2C)(CF3)(CCH)(H)	F(CCFF)	112.5230	1.349	3	112.5230	1.819	3	112.2942	3.832	6	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:C-3:H-1:	C-4:	C(CC[5]CH)(F)3	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	F(CCFF)	C(CC[5]CH)(F)3	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	F(CCFF)	112.0653	2.757	3	112.0653	7.603	3	112.2942	3.832	6	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:N-3:H-1:	C-4:	C(CC[5]HN)(F)3	C(C[5]C[5]2H)(CF3)(NHS)(H)	F(CCFF)	C(CC[5]HN)(F)3	C(C[5]C[5]2H)(CF3)(NHS)(H)	F(CCFF)	112.4247	1.412	3	112.4247	1.992	3	112.1793	1.620	6	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:N-3:H-1:	C-4:	C(CC[5]HN)(F)3	C(C[5]C[5]O[5]H)(CF3)(NHS)(H)	F(CCFF)	C(CC[5]HN)(F)3	C(C[5]C[5]O[5]H)(CF3)(NHS)(H)	F(CCFF)	111.9340	1.370	3	111.9340	1.877	3	112.1793	1.620	6	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:F-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)2(H)	C(CCCH)(CFFH)(NHS)(H)	F(CCFH)	C(CCHN)(F)2(H)	C(CCCH)(CFFH)(NHS)(H)	F(CCFH)	110.8640	0.098	2	110.8640	0.010	2	110.8640	0.010	2	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:1:	4:	C-4:F-1:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(F)(H)2	C(CC[6a]FH)(CFHH)(NHS)(H)	F(CCHH)	C(CCHN)(F)(H)2	C(CC[6a]FH)(CFHH)(NHS)(H)	F(CCHH)	108.1410	0.570	2	108.1410	0.325	2	108.1410	0.325	2	112.1988	2.108	115	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(F)3	C(CCCO)(CF3)(COO)(OH)	F(CCFF)	C(CCCO)(F)3	C(CCCO)(CF3)(COO)(OH)	F(CCFF)	112.0805	2.382	6	112.0805	5.672	6	111.6189	3.023	60	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(F)3	C(CCHH)(CF3)(CCH)(OH)	F(CCFF)	C(CCCO)(F)3	C(CCHH)(CF3)(CCH)(OH)	F(CCFF)	111.9347	0.978	6	111.9347	0.956	6	111.6189	3.023	60	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(F)3	C(CCHH)(CF3)(CNO)(OC)	F(CCFF)	C(CCCO)(F)3	C(CCHH)(CF3)(CNO)(OC)	F(CCFF)	112.5460	0.610	3	112.5460	0.372	3	111.6189	3.023	60	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(F)3	C(CCHH)(CF3)(COO)(OH)	F(CCFF)	C(CCCO)(F)3	C(CCHH)(CF3)(COO)(OH)	F(CCFF)	111.6356	1.007	12	111.6356	1.015	12	111.6189	3.023	60	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(F)3	C(CC[5]HH)(CF3)(COO)(OH)	F(CCFF)	C(CCCO)(F)3	C(CC[5]HH)(CF3)(COO)(OH)	F(CCFF)	112.2630	1.292	3	112.2630	1.669	3	111.6189	3.023	60	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(F)3	C(CC[6]HH)(CF3)(COO)(OH)	F(CCFF)	C(CCCO)(F)3	C(CC[6]HH)(CF3)(COO)(OH)	F(CCFF)	111.5007	0.399	3	111.5007	0.159	3	111.6189	3.023	60	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(F)3	C(CCl3)(CF3)(CFF)(OAl)	F(CCFF)	C(CCCO)(F)3	C(CCl3)(CF3)(CFF)(OAl)	F(CCFF)	111.2640	0.943	3	111.2640	0.889	3	111.6189	3.023	60	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(F)3	C(CF3)(CH3)(COO)(OH)	F(CCFF)	C(CCCO)(F)3	C(CF3)(CH3)(COO)(OH)	F(CCFF)	111.6722	1.076	6	111.6722	1.158	6	111.6189	3.023	60	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(F)3	C(CF3)2(CCH)(OH)	F(CCFF)	C(CCCO)(F)3	C(CF3)2(CCH)(OH)	F(CCFF)	111.7038	1.054	6	111.7038	1.110	6	111.6189	3.023	60	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(F)3	C(CF3)2(CFF)(OAl)	F(CCFF)	C(CCCO)(F)3	C(CF3)2(CFF)(OAl)	F(CCFF)	110.8402	3.961	6	110.8402	15.690	6	111.6189	3.023	60	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(F)3	C(CF3)2(COO)(OH)	F(CCFF)	C(CCCO)(F)3	C(CF3)2(COO)(OH)	F(CCFF)	110.9000	2.243	6	110.9000	5.032	6	111.6189	3.023	60	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-3:C-2:	C-4:	C(CCCN)(F)3	C(CF3)(CH3)(NHS)(CN)	F(CCFF)	C(CCCN)(F)3	C(CF3)(CH3)(NHS)(CN)	F(CCFF)	111.6572	1.276	5	111.6572	1.627	5	111.6572	1.627	5	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C-4:P-4:N-3:C-2:	C-4:	C(CCNP)(F)3	C(CF3)(PO3)(NCH)(CC)	F(CCFF)	C(CCNP)(F)3	C(CF3)(PO3)(NCH)(CC)	F(CCFF)	111.5277	0.599	6	111.5277	0.358	6	111.5277	0.358	6	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C[6]-4:C-4:C-3:O-2:	C-4:	C(CC[6]CO)(F)3	C(C[6]C[5a,6]C[6]H)(CF3)(COO)(OH)	F(CCFF)	C(CC[6]CO)(F)3	C(C[6]C[5a,6]C[6]H)(CF3)(COO)(OH)	F(CCFF)	111.9763	1.266	3	111.9763	1.603	3	112.1553	1.846	18	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:F-1:	C[6]-4:C-4:C-3:O-2:	C-4:	C(CC[6]CO)(F)3	C(C[6]C[6]2H)(CF3)(COO)(OH)	F(CCFF)	C(CC[6]CO)(F)3	C(C[6]C[6]2H)(CF3)(COO)(OH)	F(CCFF)	112.1911	1.416	15	112.1911	2.004	15	112.1553	1.846	18	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:2:	4:	C-4:F-1:F-1:H-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(F)2(H)	C(CCHH)(CFFH)(COO)(OH)	F(CCFH)	C(CCCO)(F)2(H)	C(CCHH)(CFFH)(COO)(OH)	F(CCFH)	110.2435	0.733	2	110.2435	0.538	2	110.2435	0.538	2	111.6909	2.524	91	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:3:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:N-3:	C-4:	C(CCCN)(F)3	C(CCHH)(CF3)(COO)(NHH)	F(CCFF)	C(CCCN)(F)3	C(CCHH)(CF3)(COO)(NHH)	F(CCFF)	112.2760	2.974	3	112.2760	8.846	3	112.1239	2.381	15	112.1239	2.381	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:3:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:N-3:	C-4:	C(CCCN)(F)3	C(CC[6a]CH)(CF3)(COO)(NHH)	F(CCFF)	C(CCCN)(F)3	C(CC[6a]CH)(CF3)(COO)(NHH)	F(CCFF)	112.3310	1.569	6	112.3310	2.460	6	112.1239	2.381	15	112.1239	2.381	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:3:3:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-3:N-3:	C-4:	C(CCCN)(F)3	C(CHHN)(CF3)(CCH)(NHS)	F(CCFF)	C(CCCN)(F)3	C(CHHN)(CF3)(CCH)(NHS)	F(CCFF)	111.8407	0.712	6	111.8407	0.508	6	112.1239	2.381	15	112.1239	2.381	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:F-1:	C-4:	C(CCCF)(F)3	C(CCCH)(CF3)2(F)	F(CCFF)	C(CCCF)(F)3	C(CCCH)(CF3)2(F)	F(CCFF)	111.2236	1.003	12	111.2236	1.006	12	110.7640	2.482	50	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:F-1:	C-4:	C(CCCF)(F)3	C(CCFF)(CCHH)(CF3)(F)	F(CCFF)	C(CCCF)(F)3	C(CCFF)(CCHH)(CF3)(F)	F(CCFF)	111.4677	1.491	3	111.4677	2.223	3	110.7640	2.482	50	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:F-1:	C-4:	C(CCCF)(F)3	C(CCFF)(CF3)2(F)	F(CCFF)	C(CCCF)(F)3	C(CCFF)(CF3)2(F)	F(CCFF)	110.3239	1.864	24	110.3239	3.473	24	110.7640	2.482	50	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:F-1:	C-4:	C(CCCF)(F)3	C(CCHH)(CF3)2(F)	F(CCFF)	C(CCCF)(F)3	C(CCHH)(CF3)2(F)	F(CCFF)	111.0986	1.287	5	111.0986	1.656	5	110.7640	2.482	50	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:F-1:	C-4:	C(CCCF)(F)3	C(CC[5]HH)(CF3)2(F)	F(CCFF)	C(CCCF)(F)3	C(CC[5]HH)(CF3)2(F)	F(CCFF)	110.9748	1.420	6	110.9748	2.017	6	110.7640	2.482	50	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(F)3	C(CCCN)(CCHH)(CF3)(H)	F(CCFF)	C(CCCH)(F)3	C(CCCN)(CCHH)(CF3)(H)	F(CCFF)	112.7103	2.082	3	112.7103	4.335	3	112.5190	1.090	53	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(F)3	C(CCHH)(CCHN)(CF3)(H)	F(CCFF)	C(CCCH)(F)3	C(CCHH)(CCHN)(CF3)(H)	F(CCFF)	112.6942	0.824	6	112.6942	0.679	6	112.5190	1.090	53	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(F)3	C(CCHH)(CF3)(CH3)(H)	F(CCFF)	C(CCCH)(F)3	C(CCHH)(CF3)(CH3)(H)	F(CCFF)	112.4227	0.880	6	112.4227	0.775	6	112.5190	1.090	53	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(F)3	C(CCHH)(CHHN)(CF3)(H)	F(CCFF)	C(CCCH)(F)3	C(CCHH)(CHHN)(CF3)(H)	F(CCFF)	112.3349	0.680	9	112.3349	0.462	9	112.5190	1.090	53	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(F)3	C(CCHH)2(CF3)(H)	F(CCFF)	C(CCCH)(F)3	C(CCHH)2(CF3)(H)	F(CCFF)	112.7988	0.547	6	112.7988	0.299	6	112.5190	1.090	53	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(F)3	C(CCHN)(CF3)(CH3)(H)	F(CCFF)	C(CCCH)(F)3	C(CCHN)(CF3)(CH3)(H)	F(CCFF)	112.5677	1.711	3	112.5677	2.928	3	112.5190	1.090	53	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(F)3	C(CCHN)(CF3)2(H)	F(CCFF)	C(CCCH)(F)3	C(CCHN)(CF3)2(H)	F(CCFF)	112.6449	1.026	12	112.6449	1.053	12	112.5190	1.090	53	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(F)3	C(CC[5]HN)(CCHH)(CF3)(H)	F(CCFF)	C(CCCH)(F)3	C(CC[5]HN)(CCHH)(CF3)(H)	F(CCFF)	112.1517	1.317	3	112.1517	1.734	3	112.5190	1.090	53	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(F)3	C(CC[6a]CN)(CCHH)(CF3)(H)	F(CCFF)	C(CCCH)(F)3	C(CC[6a]CN)(CCHH)(CF3)(H)	F(CCFF)	112.1938	1.761	5	112.1938	3.101	5	112.5190	1.090	53	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-1:	C-4:	C(CCCO)(F)3	C(CHHP)(CF3)2(O)	F(CCFF)	C(CCCO)(F)3	C(CHHP)(CF3)2(O)	F(CCFF)	112.6472	1.854	6	112.6472	3.436	6	112.6472	3.436	6	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:N-4:H-1:	C-4:	C(CCHN)(F)3	C(CCHH)(CF3)(NH3)(H)	F(CCFF)	C(CCHN)(F)3	C(CCHH)(CF3)(NH3)(H)	F(CCFF)	111.2010	0.757	3	111.2010	0.573	3	111.2010	0.573	3	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[5,6,6]-4:C-4:C-4:F-1:	C-4:	C(CC[5,6,6]CF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)2(F)	F(CCFF)	C(CC[5,6,6]CF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)2(F)	F(CCFF)	111.2741	0.718	31	111.2741	0.515	31	111.2741	0.515	31	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:C-4:H-1:	C-4:	C(CC[5]CH)(F)3	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(CF3)(H)	F(CCFF)	C(CC[5]CH)(F)3	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(CF3)(H)	F(CCFF)	112.3433	1.763	3	112.3433	3.108	3	112.5283	1.401	36	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:C-4:H-1:	C-4:	C(CC[5]CH)(F)3	C(C[5]C[5]2C)(CCHH)(CF3)(H)	F(CCFF)	C(CC[5]CH)(F)3	C(C[5]C[5]2C)(CCHH)(CF3)(H)	F(CCFF)	112.6833	1.110	27	112.6833	1.231	27	112.5283	1.401	36	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:C-4:H-1:	C-4:	C(CC[5]CH)(F)3	C(C[5]C[5]N[5]H)(CF3)2(H)	F(CCFF)	C(CC[5]CH)(F)3	C(C[5]C[5]N[5]H)(CF3)2(H)	F(CCFF)	111.9237	1.255	6	111.9237	1.575	6	112.5283	1.401	36	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[5]-4:N-4:C-4:H-1:	C-4:	C(CC[5]HN)(F)3	C(C[5]C[5,6a]C[5]F)(NHHS)(CF3)(H)	F(CCFF)	C(CC[5]HN)(F)3	C(C[5]C[5,6a]C[5]F)(NHHS)(CF3)(H)	F(CCFF)	112.5470	0.829	6	112.5470	0.687	6	112.5470	0.687	6	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	C[6]-4:C-4:C-4:H-1:	C-4:	C(CC[6]CH)(F)3	C(C[6]C[6,6]C[6]N)(CHHO)(CF3)(H)	F(CCFF)	C(CC[6]CH)(F)3	C(C[6]C[6,6]C[6]N)(CHHO)(CF3)(H)	F(CCFF)	112.2770	1.904	3	112.2770	3.626	3	112.2770	3.626	3	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:F-1:F-1:	P-4:C-4:C-4:F-1:	C-4:	C(CCFP)(F)3	C(PC[6a]2Pt)(CF3)2(F)	F(CCFF)	C(CCFP)(F)3	C(PC[6a]2Pt)(CF3)2(F)	F(CCFF)	111.5473	1.101	6	111.5473	1.212	6	111.5473	1.212	6	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:1:	4:	C-4:F-1:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(F)(H)2	C(CCHH)(CFHH)(CH3)(H)	F(CCHH)	C(CCCH)(F)(H)2	C(CCHH)(CFHH)(CH3)(H)	F(CCHH)	109.8820	0.000	1	109.8820	0.000	1	109.8820	0.000	1	111.8102	2.062	195	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:N-2:	C-4:	C(CCCN)(F)3	C(CCCH)(CCHH)(CF3)(NC)	F(CCFF)	C(CCCN)(F)3	C(CCCH)(CCHH)(CF3)(NC)	F(CCFF)	112.6980	1.455	3	112.6980	2.118	3	112.4050	0.991	6	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:N-2:	C-4:	C(CCCN)(F)3	C(CCCH)(CF3)(CH3)(NS)	F(CCFF)	C(CCCN)(F)3	C(CCCH)(CF3)(CH3)(NS)	F(CCFF)	112.1120	0.319	3	112.1120	0.102	3	112.4050	0.991	6	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CC3)(CF3)2(OAl)	F(CCFF)	C(CCCO)(F)3	C(CC3)(CF3)2(OAl)	F(CCFF)	112.5215	2.363	12	112.5215	5.582	12	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CC3)(CF3)2(OH)	F(CCFF)	C(CCCO)(F)3	C(CC3)(CF3)2(OH)	F(CCFF)	112.4048	1.680	5	112.4048	2.823	5	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CCCO)(CF3)2(OCo)	F(CCFF)	C(CCCO)(F)3	C(CCCO)(CF3)2(OCo)	F(CCFF)	112.3521	1.323	22	112.3521	1.749	22	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CCCO)(CF3)2(OFe)	F(CCFF)	C(CCCO)(F)3	C(CCCO)(CF3)2(OFe)	F(CCFF)	112.4285	1.239	12	112.4285	1.534	12	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CCCO)(CF3)2(OSn)	F(CCFF)	C(CCCO)(F)3	C(CCCO)(CF3)2(OSn)	F(CCFF)	112.3872	1.245	46	112.3872	1.551	46	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CCHH)(CF3)2(OAl)	F(CCFF)	C(CCCO)(F)3	C(CCHH)(CF3)2(OAl)	F(CCFF)	111.9923	1.327	83	111.9923	1.761	83	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CCHH)(CF3)2(OC)	F(CCFF)	C(CCCO)(F)3	C(CCHH)(CF3)2(OC)	F(CCFF)	111.9117	1.072	12	111.9117	1.150	12	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CCHH)(CF3)2(OCu)	F(CCFF)	C(CCCO)(F)3	C(CCHH)(CF3)2(OCu)	F(CCFF)	112.0562	1.851	6	112.0562	3.426	6	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CCHH)(CF3)2(OH)	F(CCFF)	C(CCCO)(F)3	C(CCHH)(CF3)2(OH)	F(CCFF)	111.9900	1.461	64	111.9900	2.133	64	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CCHH)(CF3)2(OPd)	F(CCFF)	C(CCCO)(F)3	C(CCHH)(CF3)2(OPd)	F(CCFF)	112.0150	1.432	6	112.0150	2.051	6	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CCHH)(CF3)2(OZn)	F(CCFF)	C(CCCO)(F)3	C(CCHH)(CF3)2(OZn)	F(CCFF)	112.2045	1.406	30	112.2045	1.978	30	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CCHO)(CHHO)(CF3)(OH)	F(CCFF)	C(CCCO)(F)3	C(CCHO)(CHHO)(CF3)(OH)	F(CCFF)	111.3827	2.168	3	111.3827	4.700	3	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CC[5,6]HH)(CF3)2(OH)	F(CCFF)	C(CCCO)(F)3	C(CC[5,6]HH)(CF3)2(OH)	F(CCFF)	112.2022	0.956	24	112.2022	0.914	24	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CC[6]HH)(CF3)(CH3)(OH)	F(CCFF)	C(CCCO)(F)3	C(CC[6]HH)(CF3)(CH3)(OH)	F(CCFF)	112.3233	0.478	3	112.3233	0.228	3	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CCl3)(CF3)2(OAl)	F(CCFF)	C(CCCO)(F)3	C(CCl3)(CF3)2(OAl)	F(CCFF)	111.8017	1.848	18	111.8017	3.414	18	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CF3)(CH3)2(OC)	F(CCFF)	C(CCCO)(F)3	C(CF3)(CH3)2(OC)	F(CCFF)	111.6967	1.434	3	111.6967	2.056	3	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CF3)(CH3)2(OW)	F(CCFF)	C(CCCO)(F)3	C(CF3)(CH3)2(OW)	F(CCFF)	111.9980	0.693	6	111.9980	0.481	6	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CF3)2(CH3)(OAl)	F(CCFF)	C(CCCO)(F)3	C(CF3)2(CH3)(OAl)	F(CCFF)	109.9374	5.983	24	109.9374	35.793	24	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CF3)2(CH3)(OMo)	F(CCFF)	C(CCCO)(F)3	C(CF3)2(CH3)(OMo)	F(CCFF)	112.2707	1.179	24	112.2707	1.391	24	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CF3)2(CH3)(OW)	F(CCFF)	C(CCCO)(F)3	C(CF3)2(CH3)(OW)	F(CCFF)	111.9698	1.392	40	111.9698	1.937	40	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CF3)3(OAl)	F(CCFF)	C(CCCO)(F)3	C(CF3)3(OAl)	F(CCFF)	111.0085	2.146	1313	111.0085	4.604	1313	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CF3)3(OB)	F(CCFF)	C(CCCO)(F)3	C(CF3)3(OB)	F(CCFF)	110.7963	1.907	26	110.7963	3.638	26	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CF3)3(OC)	F(CCFF)	C(CCCO)(F)3	C(CF3)3(OC)	F(CCFF)	111.2817	0.845	54	111.2817	0.714	54	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CF3)3(OW)	F(CCFF)	C(CCCO)(F)3	C(CF3)3(OW)	F(CCFF)	110.9238	1.596	60	110.9238	2.546	60	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CHHN)(CF3)2(OCu)	F(CCFF)	C(CCCO)(F)3	C(CHHN)(CF3)2(OCu)	F(CCFF)	112.1091	1.663	18	112.1091	2.764	18	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CHHN)(CF3)2(OH)	F(CCFF)	C(CCCO)(F)3	C(CHHN)(CF3)2(OH)	F(CCFF)	111.6555	1.298	24	111.6555	1.686	24	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CHHN)(CF3)2(OMg)	F(CCFF)	C(CCCO)(F)3	C(CHHN)(CF3)2(OMg)	F(CCFF)	112.1758	1.667	6	112.1758	2.778	6	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CHHN)(CF3)2(ORu)	F(CCFF)	C(CCCO)(F)3	C(CHHN)(CF3)2(ORu)	F(CCFF)	112.1871	1.357	24	112.1871	1.841	24	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CHHN)(CF3)2(OSr)	F(CCFF)	C(CCCO)(F)3	C(CHHN)(CF3)2(OSr)	F(CCFF)	112.8140	1.266	6	112.8140	1.602	6	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CHHP)(CF3)2(OGe)	F(CCFF)	C(CCCO)(F)3	C(CHHP)(CF3)2(OGe)	F(CCFF)	112.2793	1.030	24	112.2793	1.061	24	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CHHP)(CF3)2(OH)	F(CCFF)	C(CCCO)(F)3	C(CHHP)(CF3)2(OH)	F(CCFF)	112.2373	1.839	24	112.2373	3.384	24	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CHHP)(CF3)2(OIr)	F(CCFF)	C(CCCO)(F)3	C(CHHP)(CF3)2(OIr)	F(CCFF)	112.4821	1.186	18	112.4821	1.407	18	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CHHP)(CF3)2(OPt)	F(CCFF)	C(CCCO)(F)3	C(CHHP)(CF3)2(OPt)	F(CCFF)	112.1395	1.292	12	112.1395	1.669	12	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CHHP)(CF3)2(OSn)	F(CCFF)	C(CCCO)(F)3	C(CHHP)(CF3)2(OSn)	F(CCFF)	112.2048	1.231	47	112.2048	1.514	47	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CN[5]HH)(CF3)2(OAl)	F(CCFF)	C(CCCO)(F)3	C(CN[5]HH)(CF3)2(OAl)	F(CCFF)	111.7888	1.801	6	111.7888	3.245	6	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CSeHH)(CF3)2(OSn)	F(CCFF)	C(CCCO)(F)3	C(CSeHH)(CF3)2(OSn)	F(CCFF)	112.2969	1.401	11	112.2969	1.963	11	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)3	C(CSeHH)(CF3)2(OZn)	F(CCFF)	C(CCCO)(F)3	C(CSeHH)(CF3)2(OZn)	F(CCFF)	112.0760	1.760	6	112.0760	3.097	6	111.3407	4.234	2122	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[3]-4:C-4:C-4:O-2:	C-4:	C(CC[3]CO)(F)3	C(C[3]C[6a]C[3]O[3])(CF3)2(OH)	F(CCFF)	C(CC[3]CO)(F)3	C(C[3]C[6a]C[3]O[3])(CF3)2(OH)	F(CCFF)	111.6767	2.091	6	111.6767	4.374	6	111.6767	4.374	6	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:C-4:N-2:	C-4:	C(CC[5]CN)(F)3	C(C[5]C[5]2H)(CF3)(CH3)(NC)	F(CCFF)	C(CC[5]CN)(F)3	C(C[5]C[5]2H)(CF3)(CH3)(NC)	F(CCFF)	112.6443	0.926	6	112.6443	0.858	6	112.6443	0.858	6	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:C-4:O-2:	C-4:	C(CC[5]CO)(F)3	C(C[5]C[5]2Fe)(CF3)2(OH)	F(CCFF)	C(CC[5]CO)(F)3	C(C[5]C[5]2Fe)(CF3)2(OH)	F(CCFF)	112.0917	1.145	24	112.0917	1.311	24	111.8109	1.778	65	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:F-1:	C[5]-4:C-4:C-4:O-2:	C-4:	C(CC[5]CO)(F)3	C(C[5]C[5]O[5]H)(CF3)2(OH)	F(CCFF)	C(CC[5]CO)(F)3	C(C[5]C[5]O[5]H)(CF3)2(OH)	F(CCFF)	111.6465	1.420	41	111.6465	2.017	41	111.8109	1.778	65	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:2:	4:	C-4:F-1:F-1:H-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(F)2(H)	C(CCHN)(CFFH)(CH3)(OH)	F(CCFH)	C(CCCO)(F)2(H)	C(CCHN)(CFFH)(CH3)(OH)	F(CCFH)	109.6665	0.295	2	109.6665	0.087	2	109.6665	0.087	2	111.3604	4.153	2207	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:3:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:C-3:	C-4:	C(CC3)(F)3	C(CF3)2(CH3)(CNO)	F(CCFF)	C(CC3)(F)3	C(CF3)2(CH3)(CNO)	F(CCFF)	111.8602	1.700	6	111.8602	2.892	6	111.8602	2.892	6	112.0226	1.061	32	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:3:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:N-3:	C-4:	C(CCCN)(F)3	C(CCCH)(CF3)(CH3)(NHS)	F(CCFF)	C(CCCN)(F)3	C(CCCH)(CF3)(CH3)(NHS)	F(CCFF)	112.1985	0.598	11	112.1985	0.358	11	112.2363	0.500	20	112.0226	1.061	32	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:3:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:N-3:	C-4:	C(CCCN)(F)3	C(CCHH)(CF3)(CH3)(NHS)	F(CCFF)	C(CCCN)(F)3	C(CCHH)(CF3)(CH3)(NHS)	F(CCFF)	112.0423	0.477	3	112.0423	0.227	3	112.2363	0.500	20	112.0226	1.061	32	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:3:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:N-3:	C-4:	C(CCCN)(F)3	C(CC[5a]HO)(CF3)(CH3)(NHO)	F(CCFF)	C(CCCN)(F)3	C(CC[5a]HO)(CF3)(CH3)(NHO)	F(CCFF)	112.6350	1.445	3	112.6350	2.088	3	112.2363	0.500	20	112.0226	1.061	32	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:3:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:N-3:	C-4:	C(CCCN)(F)3	C(CC[6a]CH)(CF3)(CH3)(NHS)	F(CCFF)	C(CCCN)(F)3	C(CC[6a]CH)(CF3)(CH3)(NHS)	F(CCFF)	112.1703	0.577	3	112.1703	0.333	3	112.2363	0.500	20	112.0226	1.061	32	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:3:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:P-4:N-3:	C-4:	C(CCNP)(F)3	C(CF3)2(PO3)(NHS)	F(CCFF)	C(CCNP)(F)3	C(CF3)2(PO3)(NHS)	F(CCFF)	111.4728	1.101	6	111.4728	1.212	6	111.4728	1.212	6	112.0226	1.061	32	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:4:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(F)3	C(CCHH)(CCHN)(CF3)(CH3)	F(CCFF)	C(CC3)(F)3	C(CCHH)(CCHN)(CF3)(CH3)	F(CCFF)	112.5160	2.003	3	112.5160	4.014	3	112.2703	1.242	18	112.2703	1.242	18	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:4:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(F)3	C(CCHH)(CF3)3	F(CCFF)	C(CC3)(F)3	C(CCHH)(CF3)3	F(CCFF)	111.9341	1.057	9	111.9341	1.117	9	112.2703	1.242	18	112.2703	1.242	18	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	4:4:4:4:	4:	C-4:F-1:F-1:F-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(F)3	C(CC[5]HH)(CF3)(CH3)2	F(CCFF)	C(CC3)(F)3	C(CC[5]HH)(CF3)(CH3)2	F(CCFF)	112.6518	0.644	6	112.6518	0.414	6	112.2703	1.242	18	112.2703	1.242	18	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	6:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-6:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PCCF3)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PCCF3)(CF3)(F)2	F(CCFF)	110.8436	1.492	5	110.8436	2.227	5	111.1389	1.050	17	111.1389	1.050	17	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	6:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-6:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PCF4)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PCF4)(CF3)(F)2	F(CCFF)	111.3945	0.753	6	111.3945	0.568	6	111.1389	1.050	17	111.1389	1.050	17	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:1:1:1:	6:4:1:1:	4:	C-4:F-1:F-1:F-1:	P-6:C-4:F-1:F-1:	C-4:	C(CFFP)(F)3	C(PC[5]F4)(CF3)(F)2	F(CCFF)	C(CFFP)(F)3	C(PC[5]F4)(CF3)(F)2	F(CCFF)	111.1295	0.919	6	111.1295	0.845	6	111.1389	1.050	17	111.1389	1.050	17	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:2:1:1:	3:4:1:1:	4:	C-4:N-2:F-1:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(NO)(F)2	C(C[6a]C[6a]2)(CFFN)(H)2	F(CCFN)	C(CC[6a]HH)(NO)(F)2	C(C[6a]C[6a]2)(CFFN)(H)2	F(CCFN)	112.7430	0.296	2	112.7430	0.087	2	112.7430	0.087	2	109.2976	8.404	10	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:2:1:1:	3:4:1:1:	4:	C-4:O-2:F-1:F-1:	N[5a]-3:C-4:F-1:F-1:	C-4:	C(CN[5a]FF)(OC[6a])(F)2	C(N[5a]C[5a]N[5a])(CFFO)(F)2	F(CCFO)	C(CN[5a]FF)(OC[6a])(F)2	C(N[5a]C[5a]N[5a])(CFFO)(F)2	F(CCFO)	107.5568	2.442	4	107.5568	5.961	4	107.5568	5.961	4	109.2976	8.404	10	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:2:1:1:	3:4:1:1:	4:	C-4:S-2:F-1:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(SC[6a])(F)2	C(C[6a]C[6a]2)(CFFS)(H)2	F(CCFS)	C(CC[6a]HH)(SC[6a])(F)2	C(C[6a]C[6a]2)(CFFS)(H)2	F(CCFS)	111.5540	0.190	2	111.5540	0.036	2	111.5540	0.036	2	109.2976	8.404	10	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:2:1:1:	3:4:1:1:	4:	C-4:S-2:F-1:F-1:	N[5a]-3:C-4:F-1:F-1:	C-4:	C(CN[5a]FF)(SC[6a])(F)2	C(N[5a]C[5a]N[5a])(CFFS)(F)2	F(CCFS)	C(CN[5a]FF)(SC[6a])(F)2	C(N[5a]C[5a]N[5a])(CFFS)(F)2	F(CCFS)	107.0775	1.312	2	107.0775	1.721	2	107.0775	1.721	2	109.2976	8.404	10	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:2:1:1:	3:4:4:4:	4:	C-4:F-2:F-1:F-1:	O-3:C-4:C-4:C-4:	C-4:	C(CCCO)(FBa)(F)2	C(OAlBa)(CF3)3	F(CCFF)	C(CCCO)(FBa)(F)2	C(OAlBa)(CF3)3	F(CCFF)	112.8178	1.737	4	112.8178	3.017	4	112.8178	3.017	4	112.8178	3.017	4	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:2:1:1:	4:2:1:1:	4:	C-4:O-2:F-1:F-1:	C-4:O-2:F-1:F-1:	C-4:	C(CFFO)(OC)(F)2	C(CFFO)(OC)(F)2	F(CCFO)	C(CFFO)(OC)(F)2	C(CFFO)(OC)(F)2	F(CCFO)	109.1470	0.510	4	109.1470	0.260	4	109.1470	0.260	4	110.1151	1.315	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:2:1:1:	4:2:1:1:	4:	C-4:O-2:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(OC)(F)2	C(CFFO)(OH)(H)2	F(CCFO)	C(CHHO)(OC)(F)2	C(CFFO)(OH)(H)2	F(CCFO)	111.0832	0.556	4	111.0832	0.309	4	111.0832	0.309	4	110.1151	1.315	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:2:1:1:	4:4:1:1:	4:	C-4:C-2:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CN)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)(CN)(F)2	C(CCFF)2(F)2	F(CCCF)	110.4640	0.815	2	110.4640	0.664	2	110.4640	0.664	2	110.2487	0.471	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:2:1:1:	4:4:1:1:	4:	C-4:C-2:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CN)(F)(H)	C(CCFH)(CCHN)(H)2	F(CCCH)	C(CCHH)(CN)(F)(H)	C(CCFH)(CCHN)(H)2	F(CCCH)	109.8180	0.000	1	109.8180	0.000	1	109.8180	0.000	1	110.2487	0.471	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:2:1:1:	4:4:4:1:	4:	C-4:C-2:F-1:F-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(CC)(F)2	C(CC[6a]HH)(CCFF)(CCHH)(H)	F(CCCF)	C(CCCH)(CC)(F)2	C(CC[6a]HH)(CCFF)(CCHH)(H)	F(CCCF)	109.9052	0.364	4	109.9052	0.132	4	109.9052	0.132	4	109.9052	0.132	4	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	2:4:1:1:	4:	C-4:C-3:F-1:H-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(CCH)(F)(H)	C(OC[6a])(CCFH)(H)2	F(CCCH)	C(CHHO)(CCH)(F)(H)	C(OC[6a])(CCFH)(H)2	F(CCCH)	108.6240	0.000	1	108.6240	0.000	1	108.6240	0.000	1	108.6240	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:3:4:1:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:C-3:C-4:H-1:	C-4:	C(CC[6a]CH)(CN[6]O)(F)2	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	F(CCCF)	C(CC[6a]CH)(CN[6]O)(F)2	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	F(CCCF)	109.8360	3.435	2	109.8360	11.800	2	109.8360	11.800	2	109.7333	3.171	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:3:4:1:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:	C(CC[6a]2H)(CN[6]O)(F)2	C(C[6a]C[6a]2)2(CCFF)(H)	F(CCCF)	C(CC[6a]2H)(CN[6]O)(F)2	C(C[6a]C[6a]2)2(CCFF)(H)	F(CCCF)	110.4475	2.114	2	110.4475	4.467	2	110.8237	2.319	4	109.7333	3.171	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:3:4:1:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:	C(CC[6a]2H)(COO)(F)2	C(C[6a]C[6a]2)2(CCFF)(H)	F(CCCF)	C(CC[6a]2H)(COO)(F)2	C(C[6a]C[6a]2)2(CCFF)(H)	F(CCCF)	111.2000	1.387	2	111.2000	1.925	2	110.8237	2.319	4	109.7333	3.171	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:3:4:1:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C(CC[6a]HN)(CCO)(F)2	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	F(CCCF)	C(CC[6a]HN)(CCO)(F)2	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	F(CCCF)	109.1560	0.044	2	109.1560	0.002	2	109.7180	0.609	4	109.7333	3.171	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:3:4:1:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	F(CCCF)	C(CC[6a]HN)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	F(CCCF)	110.2800	0.750	2	110.2800	0.562	2	109.7180	0.609	4	109.7333	3.171	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:3:4:1:	4:	C-4:C-3:F-1:F-1:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:	C(CC[6a]N[5]H)(COO)(F)2	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCFF)(H)	F(CCCF)	C(CC[6a]N[5]H)(COO)(F)2	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCFF)(H)	F(CCCF)	110.7720	1.503	2	110.7720	2.260	2	110.7720	2.260	2	109.7333	3.171	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:3:4:1:	4:	C-4:C-3:F-1:H-1:	C[6a]-3:C-3:C-4:H-1:	C-4:	C(CC[6a]CH)(CN[6]O)(F)(H)	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	F(CCCH)	C(CC[6a]CH)(CN[6]O)(F)(H)	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	F(CCCH)	107.7960	0.000	1	107.7960	0.000	1	107.7960	0.000	1	109.7333	3.171	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:3:4:1:	4:	C-4:C[6a]-3:F-1:H-1:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:	C(CC[6a]N[6]H)(C[6a]C[6a]2)(F)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]FH)(H)	F(CC[6a]CH)	C(CC[6a]N[6]H)(C[6a]C[6a]2)(F)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]FH)(H)	F(CC[6a]CH)	107.4100	0.245	2	107.4100	0.060	2	107.4100	0.060	2	109.7333	3.171	15	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:3:4:2:	4:	C-4:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]2O)(CC[6a]O)(F)(H)	C(C[6a]C[6a]2)2(CCFH)(OH)	F(CCCH)	C(CC[6a]2O)(CC[6a]O)(F)(H)	C(C[6a]C[6a]2)2(CCFH)(OH)	F(CCCH)	106.5520	0.000	1	106.5520	0.000	1	106.5520	0.000	1	106.5520	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:F-1:F-1:	C[5a]-3:C-4:H-1:H-1:	C-4:	C(CC[5a]HH)(COO)(F)2	C(C[5a]C[5a]O[5a])(CCFF)(H)2	F(CCCF)	C(CC[5a]HH)(COO)(F)2	C(C[5a]C[5a]O[5a])(CCFF)(H)2	F(CCCF)	110.4295	0.025	2	110.4295	0.001	2	110.4295	0.001	2	109.1898	2.682	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(CFF)(F)2	C(C[6a]C[6a]2)(CCFF)(F)2	F(CCCF)	C(CC[6a]FF)(CFF)(F)2	C(C[6a]C[6a]2)(CCFF)(F)2	F(CCCF)	107.1345	0.706	2	107.1345	0.499	2	107.1345	0.499	2	109.1898	2.682	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(COO)(F)2	C(C[6a]C[6a]2)(CCFF)(H)2	F(CCCF)	C(CC[6a]HH)(COO)(F)2	C(C[6a]C[6a]2)(CCFF)(H)2	F(CCCF)	110.0055	0.238	2	110.0055	0.057	2	110.0055	0.057	2	109.1898	2.682	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:2:1:	4:	C-4:C-3:Cl-1:F-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(COO)(Cl)(F)	C(C[6a]C[6a]2)(CClCF)(OC)(H)	F(CClCC)	C(CC[6a]HO)(COO)(Cl)(F)	C(C[6a]C[6a]2)(CClCF)(OC)(H)	F(CClCC)	110.1200	0.000	1	110.1200	0.000	1	110.1200	0.000	1	109.4546	0.732	5	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:2:1:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:N-2:H-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(CCFF)(NC)(H)	F(CCCF)	C(CC[6a]HN)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(CCFF)(NC)(H)	F(CCCF)	108.5570	0.380	2	108.5570	0.145	2	108.5570	0.145	2	109.4546	0.732	5	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:2:1:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CCO)(F)2	C(C[6a]C[6a]2)(CCFF)(OH)(H)	F(CCCF)	C(CC[6a]HO)(CCO)(F)2	C(C[6a]C[6a]2)(CCFF)(OH)(H)	F(CCCF)	110.0195	0.303	2	110.0195	0.092	2	110.0195	0.092	2	109.4546	0.732	5	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:3:1:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(CCFF)(NHN)(H)	F(CCCF)	C(CC[6a]HN)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(CCFF)(NHN)(H)	F(CCCF)	108.2165	2.273	2	108.2165	5.168	2	108.2165	5.168	2	108.4995	1.205	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:3:1:	4:	C-4:C-3:F-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CCH)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NCH)(H)	F(CCCH)	C(CC[6a]HN)(CCH)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NCH)(H)	F(CCCH)	108.7990	0.000	1	108.7990	0.000	1	108.5938	0.611	6	108.4995	1.205	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:3:1:	4:	C-4:C-3:F-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CCO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	F(CCCH)	C(CC[6a]HN)(CCO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	F(CCCH)	108.2410	1.044	3	108.2410	1.089	3	108.5938	0.611	6	108.4995	1.205	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:3:1:	4:	C-4:C-3:F-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(COO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	F(CCCH)	C(CC[6a]HN)(COO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	F(CCCH)	109.0205	0.312	2	109.0205	0.097	2	108.5938	0.611	6	108.4995	1.205	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:4:1:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(CC[6a]CH)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(CCFF)(CCHH)(H)	F(CCCF)	C(CC[6a]CH)(CC[6a]O)(F)2	C(C[6a]C[6a]2)(CCFF)(CCHH)(H)	F(CCCF)	110.3895	0.062	2	110.3895	0.004	2	110.3895	0.004	2	110.3895	0.004	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:4:2:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(CNO)(F)2	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	F(CCCF)	C(CC[6a]CO)(CNO)(F)2	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	F(CCCF)	109.4480	0.188	2	109.4480	0.035	2	109.8148	0.959	8	109.6687	0.939	10	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:4:2:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(CNO)(F)2	C(C[6a]C[6a]2)(CCFF)(CH3)(OH)	F(CCCF)	C(CC[6a]CO)(CNO)(F)2	C(C[6a]C[6a]2)(CCFF)(CH3)(OH)	F(CCCF)	109.8745	0.081	2	109.8745	0.007	2	109.8148	0.959	8	109.6687	0.939	10	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:4:2:	4:	C-4:C-3:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(COO)(F)2	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	F(CCCF)	C(CC[6a]CO)(COO)(F)2	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	F(CCCF)	109.9682	1.449	4	109.9682	2.101	4	109.8148	0.959	8	109.6687	0.939	10	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	3:4:4:2:	4:	C-4:C-3:F-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(CNO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(CH3)(OH)	F(CCCH)	C(CC[6a]CO)(CNO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(CH3)(OH)	F(CCCH)	109.0845	0.938	2	109.0845	0.880	2	109.0845	0.880	2	109.6687	0.939	10	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:Br-1:F-1:F-1:	C-4:	C(CBrFF)(CCH)(F)2	C(CCFF)(Br)(F)2	F(CCCF)	C(CBrFF)(CCH)(F)2	C(CCFF)(Br)(F)2	F(CCCF)	107.0315	0.479	2	107.0315	0.229	2	107.0315	0.229	2	106.8318	6.597	46	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CF3)(CCF)(F)2	C(CCFF)(F)3	F(CCCF)	C(CF3)(CCF)(F)2	C(CCFF)(F)3	F(CCCF)	106.0410	0.127	2	106.0410	0.016	2	106.7070	7.961	36	106.8318	6.597	46	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CF3)(CCO)(F)2	C(CCFF)(F)3	F(CCCF)	C(CF3)(CCO)(F)2	C(CCFF)(F)3	F(CCCF)	106.7478	0.587	6	106.7478	0.344	6	106.7070	7.961	36	106.8318	6.597	46	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CF3)(CNO)(F)2	C(CCFF)(F)3	F(CCCF)	C(CF3)(CNO)(F)2	C(CCFF)(F)3	F(CCCF)	107.4745	1.629	4	107.4745	2.654	4	106.7070	7.961	36	106.8318	6.597	46	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CF3)(COO)(F)2	C(CCFF)(F)3	F(CCCF)	C(CF3)(COO)(F)2	C(CCFF)(F)3	F(CCCF)	106.6244	3.398	24	106.6244	11.545	24	106.7070	7.961	36	106.8318	6.597	46	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:F-1:H-1:	C-4:F-1:F-1:F-1:	C-4:	C(CF3)(CNO)(F)(H)	C(CCFH)(F)3	F(CCCH)	C(CF3)(CNO)(F)(H)	C(CCFH)(F)3	F(CCCH)	106.1590	1.223	3	106.1590	1.495	3	106.1590	1.495	3	106.8318	6.597	46	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:F-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)(CNO)(F)(H)	C(CCFH)(H)3	F(CCCH)	C(CH3)(CNO)(F)(H)	C(CCFH)(H)3	F(CCCH)	108.5980	0.078	2	108.5980	0.006	2	108.6103	0.003	3	106.8318	6.597	46	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:F-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)(COS)(F)(H)	C(CCFH)(H)3	F(CCCH)	C(CH3)(COS)(F)(H)	C(CCFH)(H)3	F(CCCH)	108.6350	0.000	1	108.6350	0.000	1	108.6103	0.003	3	106.8318	6.597	46	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:1:1:1:	4:	C-4:P-3:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CF3)(PCC)(F)2	C(CFFP)(F)3	F(CCFP)	C(CF3)(PCC)(F)2	C(CFFP)(F)3	F(CCFP)	107.2200	1.792	2	107.2200	3.211	2	107.2200	3.211	2	106.8318	6.597	46	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:2:1:1:	4:	C-4:C-3:F-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(CCH)(F)(H)	C(CCFH)(OC)(H)2	F(CCCH)	C(CHHO)(CCH)(F)(H)	C(CCFH)(OC)(H)2	F(CCCH)	107.9553	0.618	7	107.9553	0.382	7	107.9553	0.382	7	107.9553	0.382	7	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:3:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(CCH)(F)2	C(CCFF)(CCH)(F)2	F(CCCF)	C(CCFF)(CCH)(F)2	C(CCFF)(CCH)(F)2	F(CCCF)	107.3675	0.567	8	107.3675	0.321	8	107.5720	0.827	44	107.8512	1.409	50	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:3:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(COO)(F)2	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(COO)(F)2	C(CCFF)(COO)(F)2	F(CCCF)	107.6174	0.969	36	107.6174	0.940	36	107.5720	0.827	44	107.8512	1.409	50	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:3:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)(COO)(F)2	C(CCFF)(CCC)(H)2	F(CCCF)	C(CCHH)(COO)(F)2	C(CCFF)(CCC)(H)2	F(CCCF)	109.8985	0.992	6	109.8985	0.984	6	109.8985	0.984	6	107.8512	1.409	50	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:3:2:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-3:O-2:H-1:	C-4:	C(CCHO)(CCO)(F)2	C(CCFF)(CCH)(OC)(H)	F(CCCF)	C(CCHO)(CCO)(F)2	C(CCFF)(CCH)(OC)(H)	F(CCCF)	110.1937	0.793	4	110.1937	0.628	4	109.7962	0.549	10	109.7962	0.549	10	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:3:2:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-3:O-2:H-1:	C-4:	C(CCHO)(CCO)(F)2	C(CCFF)(CCH)(OH)(H)	F(CCCF)	C(CCHO)(CCO)(F)2	C(CCFF)(CCH)(OH)(H)	F(CCCF)	109.5312	0.633	6	109.5312	0.401	6	109.7962	0.549	10	109.7962	0.549	10	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:Br-1:F-1:	C[5]-4:C-4:H-1:O-1:	C-4:	C(CC[5]HO)(COO)(Br)(F)	C(C[5]C[5]O[5]H)(CBrCF)(H)(O)	F(CBrCC)	C(CC[5]HO)(COO)(Br)(F)	C(C[5]C[5]O[5]H)(CBrCF)(H)(O)	F(CBrCC)	110.4440	0.000	1	110.4440	0.000	1	110.4440	0.000	1	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCC)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CCFF)(CCC)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	106.1240	0.893	4	106.1240	0.797	4	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCC)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)(CCC)(F)2	C(CCFF)2(F)2	F(CCCF)	106.0845	3.173	2	106.0845	10.067	2	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCF)(F)2	C(CCFF)(CCFH)(F)2	F(CCCF)	C(CCFF)(CCF)(F)2	C(CCFF)(CCFH)(F)2	F(CCCF)	107.4690	0.072	2	107.4690	0.005	2	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCF)(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CCCF)	C(CCFF)(CCF)(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CCCF)	107.7365	2.579	2	107.7365	6.650	2	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCF)(F)2	C(CClCH)(CCFF)(F)2	F(CCCF)	C(CCFF)(CCF)(F)2	C(CClCH)(CCFF)(F)2	F(CCCF)	107.0760	0.297	4	107.0760	0.089	4	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCH)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)(CCH)(F)2	C(CCFF)2(F)2	F(CCCF)	107.0635	0.548	4	107.0635	0.300	4	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCO)(F)2	C(CCFF)(CCFH)(F)2	F(CCCF)	C(CCFF)(CCO)(F)2	C(CCFF)(CCFH)(F)2	F(CCCF)	106.9690	0.793	2	106.9690	0.629	2	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCO)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CCFF)(CCO)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	107.7333	1.120	13	107.7333	1.255	13	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CClC)(F)2	C(CCFF)(CCFH)(F)2	F(CCCF)	C(CCFF)(CClC)(F)2	C(CCFF)(CCFH)(F)2	F(CCCF)	106.9470	0.150	2	106.9470	0.022	2	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CMoO)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CCFF)(CMoO)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	107.5120	0.828	4	107.5120	0.685	4	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CCFF)(CNN)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	107.1192	1.061	102	107.1192	1.125	102	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CNO)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CCFF)(CNO)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	108.2349	0.544	8	108.2349	0.296	8	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CNO)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)(CNO)(F)2	C(CCFF)2(F)2	F(CCCF)	108.9568	0.310	5	108.9568	0.096	5	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(COO)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CCFF)(COO)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	107.3863	1.423	12	107.3863	2.026	12	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(COO)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)(COO)(F)2	C(CCFF)2(F)2	F(CCCF)	108.4285	0.413	4	108.4285	0.170	4	107.3013	1.294	170	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCC)(F)2	C(CCFF)(CCHH)(H)2	F(CCCF)	C(CCHH)(CCC)(F)2	C(CCFF)(CCHH)(H)2	F(CCCF)	108.9385	0.936	4	108.9385	0.875	4	109.5235	1.439	8	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CNO)(F)2	C(CC[6a]CC)(CCFF)(H)2	F(CCCF)	C(CCHH)(CNO)(F)2	C(CC[6a]CC)(CCFF)(H)2	F(CCCF)	110.5580	0.494	2	110.5580	0.244	2	109.5235	1.439	8	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(COO)(F)2	C(CC[6a]2H)(CCFF)(H)2	F(CCCF)	C(CCHH)(COO)(F)2	C(CC[6a]2H)(CCFF)(H)2	F(CCCF)	109.6590	1.912	2	109.6590	3.656	2	109.5235	1.439	8	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(COO)(F)2	C(C[5]C[5,6a]2C[5])(CCFF)(H)2	F(CCCF)	C(CC[5]HH)(COO)(F)2	C(C[5]C[5,6a]2C[5])(CCFF)(H)2	F(CCCF)	108.8748	2.496	4	108.8748	6.230	4	109.8875	6.237	22	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(COO)(F)2	C(C[5]C[5,6a]O[5]H)(CCFF)(H)2	F(CCCF)	C(CC[5]HH)(COO)(F)2	C(C[5]C[5,6a]O[5]H)(CCFF)(H)2	F(CCCF)	110.7875	0.817	2	110.7875	0.667	2	109.8875	6.237	22	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(COO)(F)2	C(C[5]C[5]2C)(CCFF)(H)2	F(CCCF)	C(CC[5]HH)(COO)(F)2	C(C[5]C[5]2C)(CCFF)(H)2	F(CCCF)	110.1150	2.757	14	110.1150	7.603	14	109.8875	6.237	22	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(COO)(F)2	C(C[5]C[5]O[5]H)(CCFF)(H)2	F(CCCF)	C(CC[5]HH)(COO)(F)2	C(C[5]C[5]O[5]H)(CCFF)(H)2	F(CCCF)	109.4200	2.431	2	109.4200	5.910	2	109.8875	6.237	22	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C[6,6]-4:C-4:H-1:H-1:	C-4:	C(CC[6,6]HH)(COO)(F)2	C(C[6,6]C[6,6]C[6]2)(CCFF)(H)2	F(CCCF)	C(CC[6,6]HH)(COO)(F)2	C(C[6,6]C[6,6]C[6]2)(CCFF)(H)2	F(CCCF)	111.0395	0.105	2	111.0395	0.011	2	111.0395	0.011	2	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:F-1:	C[6]-4:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(COO)(F)2	C(C[6]C[6,6a]C[6]C)(CCFF)(H)2	F(CCCF)	C(CC[6]HH)(COO)(F)2	C(C[6]C[6,6a]C[6]C)(CCFF)(H)2	F(CCCF)	109.1550	2.193	2	109.1550	4.811	2	109.1550	4.811	2	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:H-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCO)(F)(H)	C(CCFF)(CCFH)(F)2	F(CCCH)	C(CCFF)(CCO)(F)(H)	C(CCFF)(CCFH)(F)2	F(CCCH)	107.4883	0.145	3	107.4883	0.021	3	107.4883	0.021	3	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCH)(F)(H)	C(CCFH)(CFHH)(H)2	F(CCCH)	C(CCHH)(CCH)(F)(H)	C(CCFH)(CFHH)(H)2	F(CCCH)	107.4380	0.096	2	107.4380	0.009	2	108.7242	0.917	8	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CNO)(F)(H)	C(CCFH)(CCHN)(H)2	F(CCCH)	C(CCHH)(CNO)(F)(H)	C(CCFH)(CCHN)(H)2	F(CCCH)	109.1530	0.633	6	109.1530	0.400	6	108.7242	0.917	8	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:1:1:	4:	C-4:S-3:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(SNO)(F)2	C(CCFF)(CFFS)(F)2	F(CCFS)	C(CCFF)(SNO)(F)2	C(CCFF)(CFFS)(F)2	F(CCFS)	108.5155	0.367	2	108.5155	0.135	2	108.5155	0.135	2	107.7755	2.639	218	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:2:2:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:O-2:O-2:	C-4:	C(CCOO)(CCO)(F)2	C(CCFF)(CF3)(OH)2	F(CCCF)	C(CCOO)(CCO)(F)2	C(CCFF)(CF3)(OH)2	F(CCCF)	109.7365	1.053	2	109.7365	1.109	2	109.7365	1.109	2	109.7365	1.109	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:3:1:	4:	C-4:C-3:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(COO)(F)2	C(CCFF)(CCHH)(NHS)(H)	F(CCCF)	C(CCHN)(COO)(F)2	C(CCFF)(CCHH)(NHS)(H)	F(CCCF)	109.9620	0.839	2	109.9620	0.703	2	109.9620	0.703	2	109.6144	0.762	11	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:3:1:	4:	C-4:C-3:F-1:F-1:	C[5]-4:C-4:N-3:H-1:	C-4:	C(CC[5]HN)(COO)(F)2	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	F(CCCF)	C(CC[5]HN)(COO)(F)2	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	F(CCCF)	109.2370	0.918	4	109.2370	0.843	4	109.2370	0.843	4	109.6144	0.762	11	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:3:1:	4:	C-4:C-3:F-1:F-1:	C[6]-4:C-4:N-3:H-1:	C-4:	C(CC[6]HN)(CNO)(F)2	C(C[6]C[6]2H)(CCFF)(NHS)(H)	F(CCCF)	C(CC[6]HN)(CNO)(F)2	C(C[6]C[6]2H)(CCFF)(NHS)(H)	F(CCCF)	109.6328	1.005	4	109.6328	1.010	4	109.6328	1.010	4	109.6144	0.762	11	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:1:1:	4:4:3:1:	4:	C-4:C-3:F-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(COO)(F)(H)	C(CCFH)(CCHH)(NCC)(H)	F(CCCH)	C(CCHN)(COO)(F)(H)	C(CCFH)(CCHH)(NCC)(H)	F(CCCH)	110.3550	0.000	1	110.3550	0.000	1	110.3550	0.000	1	109.6144	0.762	11	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:2:1:	3:4:1:1:	4:	C-4:C-3:S-2:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(COO)(SN)(F)	C(C[6a]C[6a]2)(CCFS)(H)2	F(CCCS)	C(CC[6a]HH)(COO)(SN)(F)	C(C[6a]C[6a]2)(CCFS)(H)2	F(CCCS)	108.9110	0.000	1	108.9110	0.000	1	108.9110	0.000	1	108.9110	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:3:1:	2:4:1:1:	4:	C-4:N-3:N-3:F-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(NOO)2(F)	C(OC[6a])(CFNN)(H)2	F(CCNN)	C(CHHO)(NOO)2(F)	C(OC[6a])(CFNN)(H)2	F(CCNN)	114.3473	0.868	3	114.3473	0.753	3	114.3473	0.753	3	114.3473	0.753	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:3:1:	3:4:1:1:	4:	C-4:N-3:N-3:F-1:	N-3:C-4:H-1:H-1:	C-4:	C(CHHN)(NOO)2(F)	C(NN[5a]H)(CFNN)(H)2	F(CCNN)	C(CHHN)(NOO)2(F)	C(NN[5a]H)(CFNN)(H)2	F(CCNN)	113.4300	0.000	1	113.4300	0.000	1	113.4300	0.000	1	114.0553	0.193	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:3:1:	3:4:1:1:	4:	C-4:N-3:N-3:F-1:	N[5a]-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(NOO)2(F)	C(N[5a]C[5a]2)(CFNN)(H)2	F(CCNN)	C(CN[5a]HH)(NOO)2(F)	C(N[5a]C[5a]2)(CFNN)(H)2	F(CCNN)	113.7130	0.000	1	113.7130	0.000	1	114.1804	0.123	5	114.0553	0.193	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:3:1:	3:4:1:1:	4:	C-4:N-3:N-3:F-1:	N[5a]-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(NOO)2(F)	C(N[5a]C[5a]N[5a])(CFNN)(H)2	F(CCNN)	C(CN[5a]HH)(NOO)2(F)	C(N[5a]C[5a]N[5a])(CFNN)(H)2	F(CCNN)	114.2973	0.271	4	114.2973	0.073	4	114.1804	0.123	5	114.0553	0.193	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:3:1:	3:4:3:1:	4:	C-4:C-3:C-3:F-1:	C[6a]-3:C-4:C-3:H-1:	C-4:	C(CC[6a]CH)(COO)2(F)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	F(CC3)	C(CC[6a]CH)(COO)2(F)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	F(CC3)	109.6313	0.257	3	109.6313	0.066	3	109.6313	0.066	3	109.6313	0.066	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:3:1:	3:4:4:1:	4:	C-4:C-3:C-3:F-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(CC[6a]CH)(COO)2(F)	C(C[6a]C[6a]2)(CCCF)(CHHN)(H)	F(CC3)	C(CC[6a]CH)(COO)2(F)	C(C[6a]C[6a]2)(CCCF)(CHHN)(H)	F(CC3)	110.1290	0.000	1	110.1290	0.000	1	110.1290	0.000	1	110.6740	0.594	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:3:1:	3:4:4:1:	4:	C-4:C-3:N-3:F-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(CC[6a]CH)(COO)(NOO)(F)	C(C[6a]C[6a]2)(CCFN)(CHHN)(H)	F(CCCN)	C(CC[6a]CH)(COO)(NOO)(F)	C(C[6a]C[6a]2)(CCFN)(CHHN)(H)	F(CCCN)	111.2190	0.000	1	111.2190	0.000	1	111.2190	0.000	1	110.6740	0.594	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:3:1:	4:1:1:1:	4:	C-4:C-3:C-3:F-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)(CCO)(COO)(F)	C(CCCF)(H)3	F(CC3)	C(CH3)(CCO)(COO)(F)	C(CCCF)(H)3	F(CC3)	108.7830	0.000	1	108.7830	0.000	1	108.7830	0.000	1	108.7830	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:3:1:	4:2:1:1:	4:	C-4:N-3:N-3:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(NOO)2(F)	C(CFNN)(OC)(H)2	F(CCNN)	C(CHHO)(NOO)2(F)	C(CFNN)(OC)(H)2	F(CCNN)	113.9230	0.547	3	113.9230	0.299	3	113.9230	0.299	3	113.9230	0.299	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:3:1:	4:3:1:1:	4:	C-4:N-3:N-3:F-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(NOO)2(F)	C(CFNN)(NCH)(H)2	F(CCNN)	C(CHHN)(NOO)2(F)	C(CFNN)(NCH)(H)2	F(CCNN)	113.2485	0.063	2	113.2485	0.004	2	113.2485	0.004	2	113.2485	0.004	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:3:1:	4:4:1:1:	4:	C-4:C-3:C-3:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(COO)2(F)	C(CCCF)(CCHH)(H)2	F(CC3)	C(CCHH)(COO)2(F)	C(CCCF)(CCHH)(H)2	F(CC3)	108.8450	0.000	1	108.8450	0.000	1	108.8030	0.004	2	108.8030	0.004	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:3:1:	4:4:1:1:	4:	C-4:C-3:C-3:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(COO)2(F)	C(CCCF)(CHHN)(H)2	F(CC3)	C(CCHH)(COO)2(F)	C(CCCF)(CHHN)(H)2	F(CC3)	108.7610	0.000	1	108.7610	0.000	1	108.8030	0.004	2	108.8030	0.004	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:4:1:	3:4:3:1:	4:	C-4:C-3:C-4:F-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CN[5]O)(CF3)(F)	C(C[6a]C[6a]2)(CCCF)(NCH)(H)	F(CC3)	C(CC[6a]HN)(CN[5]O)(CF3)(F)	C(C[6a]C[6a]2)(CCCF)(NCH)(H)	F(CC3)	109.1370	0.000	1	109.1370	0.000	1	109.1370	0.000	1	109.1370	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:4:1:	4:1:1:1:	4:	C-4:C-3:C-4:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CC[6a]HN)(CN[5]O)(CF3)(F)	C(CCCF)(F)3	F(CC3)	C(CC[6a]HN)(CN[5]O)(CF3)(F)	C(CCCF)(F)3	F(CC3)	104.6310	0.000	1	104.6310	0.000	1	104.6310	0.000	1	106.4292	1.438	4	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:3:4:1:	4:1:1:1:	4:	C[5]-4:C[6a]-3:C-4:F-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C(CC[6a]C[5]F)(H)3	F(CC[6a]C[5]C)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C(CC[6a]C[5]F)(H)3	F(CC[6a]C[5]C)	107.0287	0.036	3	107.0287	0.001	3	107.0287	0.001	3	106.4292	1.438	4	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	2:4:1:1:	4:	C-4:C-4:F-1:F-1:	I-2:C-4:F-1:F-1:	C-4:	C(CFFI)(CF3)(F)2	C(IC[6a])(CCFF)(F)2	F(CCCF)	C(CFFI)(CF3)(F)2	C(IC[6a])(CCFF)(F)2	F(CCCF)	108.5180	0.552	2	108.5180	0.304	2	108.5180	0.304	2	108.4906	1.808	70	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	2:4:1:1:	4:	C-4:C-4:F-1:F-1:	N-2:C-4:H-1:H-1:	C-4:	C(CCFF)(CHHN)(F)2	C(NC[6a])(CCFF)(H)2	F(CCCF)	C(CCFF)(CHHN)(F)2	C(NC[6a])(CCFF)(H)2	F(CCCF)	110.8160	0.909	2	110.8160	0.827	2	110.8160	0.827	2	108.4906	1.808	70	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	2:4:1:1:	4:	C-4:C-4:F-1:F-1:	O-2:C-4:H-1:H-1:	C-4:	C(CCFF)(CHHO)(F)2	C(OB[6])(CCFF)(H)2	F(CCCF)	C(CCFF)(CHHO)(F)2	C(OB[6])(CCFF)(H)2	F(CCCF)	109.4410	1.397	4	109.4410	1.951	4	108.4193	1.730	66	108.4906	1.808	70	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	2:4:1:1:	4:	C-4:C-4:F-1:F-1:	O-2:C-4:H-1:H-1:	C-4:	C(CCFF)(CHHO)(F)2	C(OC[6a])(CCFF)(H)2	F(CCCF)	C(CCFF)(CHHO)(F)2	C(OC[6a])(CCFF)(H)2	F(CCCF)	108.7730	0.442	4	108.7730	0.196	4	108.4193	1.730	66	108.4906	1.808	70	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	2:4:1:1:	4:	C-4:C-4:F-1:F-1:	O-2:C-4:H-1:H-1:	C-4:	C(CCFF)(CHHO)(F)2	C(OP[6])(CCFF)(H)2	F(CCCF)	C(CCFF)(CHHO)(F)2	C(OP[6])(CCFF)(H)2	F(CCCF)	108.3245	1.330	58	108.3245	1.768	58	108.4193	1.730	66	108.4906	1.808	70	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:3:4:1:	4:	C-4:P-4:F-1:F-1:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:	C(CC[6a]C[6]H)(PC[6a]3)(F)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CFFP)(H)	F(CCFP)	C(CC[6a]C[6]H)(PC[6a]3)(F)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CFFP)(H)	F(CCFP)	110.6990	3.424	2	110.6990	11.722	2	110.6990	11.722	2	110.6990	11.722	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:3:4:2:	4:	C-4:C-4:F-1:H-1:	N[5a]-3:C[6a]-3:C-4:C-2:	C-4:	C(CC[6a]N[5a]C)(CH3)(F)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCFH)(CN)	F(CCCH)	C(CC[6a]N[5a]C)(CH3)(F)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCFH)(CN)	F(CCCH)	107.3090	0.000	1	107.3090	0.000	1	107.3090	0.000	1	107.3090	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-3:C-4:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CC[5]O)(CCFF)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CC[5]O)(CCFF)(F)2	F(CCCF)	110.2090	1.635	2	110.2090	2.673	2	109.0862	1.931	12	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-3:C-4:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CC[5a]C[5])(CCFF)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CC[5a]C[5])(CCFF)(F)2	F(CCCF)	109.6448	1.226	4	109.6448	1.504	4	109.0862	1.931	12	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-3:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CC[5a]C)(CCFF)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CC[5a]C)(CCFF)(F)2	F(CCCF)	108.5925	0.983	4	108.5925	0.967	4	109.0862	1.931	12	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-3:C-4:F-1:F-1:	C-4:	C(CC[5]FH)(CCFF)(F)2	C(CC[5]O)(CCFF)(F)2	F(CCCF)	C(CC[5]FH)(CCFF)(F)2	C(CC[5]O)(CCFF)(F)2	F(CCCF)	107.8335	1.808	2	107.8335	3.269	2	109.0862	1.931	12	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5]-3:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(CCFF)(F)2	C(C[5]N[5]2)(CCFF)(F)2	F(CCCF)	C(CC[5]FF)(CCFF)(F)2	C(C[5]N[5]2)(CCFF)(F)2	F(CCCF)	107.9095	0.459	2	107.9095	0.211	2	107.4947	0.415	4	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5]-3:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(CCFF)(F)2	C(C[5]N[5]S[5])(CCFF)(F)2	F(CCCF)	C(CC[5]FF)(CCFF)(F)2	C(C[5]N[5]S[5])(CCFF)(F)2	F(CCCF)	107.0800	0.588	2	107.0800	0.346	2	107.4947	0.415	4	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5a]-3:C-4:F-1:F-1:	C-4:	C(CC[5a]FF)(CCFF)(F)2	C(C[5a]C[5a,6a]C[5a])(CCFF)(F)2	F(CCCF)	C(CC[5a]FF)(CCFF)(F)2	C(C[5a]C[5a,6a]C[5a])(CCFF)(F)2	F(CCCF)	107.7900	0.686	6	107.7900	0.470	6	107.9766	0.380	28	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5a]-3:C-4:F-1:F-1:	C-4:	C(CC[5a]FF)(CCFF)(F)2	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	F(CCCF)	C(CC[5a]FF)(CCFF)(F)2	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	F(CCCF)	107.4535	0.603	4	107.4535	0.363	4	107.9766	0.380	28	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5a]-3:C-4:F-1:F-1:	C-4:	C(CC[5a]FF)(CCFF)(F)2	C(C[5a]C[5a]2)(CCFF)(F)2	F(CCCF)	C(CC[5a]FF)(CCFF)(F)2	C(C[5a]C[5a]2)(CCFF)(F)2	F(CCCF)	108.3525	0.511	8	108.3525	0.261	8	107.9766	0.380	28	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5a]-3:C-4:F-1:F-1:	C-4:	C(CC[5a]FF)(CCFF)(F)2	C(C[5a]N[5a]2)(CCFF)(F)2	F(CCCF)	C(CC[5a]FF)(CCFF)(F)2	C(C[5a]N[5a]2)(CCFF)(F)2	F(CCCF)	107.8462	0.751	4	107.8462	0.565	4	107.9766	0.380	28	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5a]-3:C-4:F-1:F-1:	C-4:	C(CC[5a]FF)(CF3)(F)2	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	F(CCCF)	C(CC[5a]FF)(CF3)(F)2	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	F(CCCF)	107.9095	0.253	4	107.9095	0.064	4	107.9766	0.380	28	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5a]-3:C-4:F-1:F-1:	C-4:	C(CC[5a]FF)(CF3)(F)2	C(C[5a]N[5a]2)(CCFF)(F)2	F(CCCF)	C(CC[5a]FF)(CF3)(F)2	C(C[5a]N[5a]2)(CCFF)(F)2	F(CCCF)	108.4735	0.301	2	108.4735	0.090	2	107.9766	0.380	28	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[6]-3:C-4:F-1:F-1:	C-4:	C(CC[6]FF)(CF3)(F)2	C(C[6]C[5a,6]2)(CCFF)(F)2	F(CCCF)	C(CC[6]FF)(CF3)(F)2	C(C[6]C[5a,6]2)(CCFF)(F)2	F(CCCF)	109.3320	0.738	4	109.3320	0.545	4	109.3320	0.545	4	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(CCFF)(F)2	C(C[6a]C[6a,6a]C[6,6a])(CCFF)(F)2	F(CCCF)	C(CC[6a]FF)(CCFF)(F)2	C(C[6a]C[6a,6a]C[6,6a])(CCFF)(F)2	F(CCCF)	108.7110	0.139	2	108.7110	0.019	2	108.2012	0.724	90	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(CCFF)(F)2	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	F(CCCF)	C(CC[6a]FF)(CCFF)(F)2	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	F(CCCF)	108.2869	1.247	10	108.2869	1.554	10	108.2012	0.724	90	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(CCFF)(F)2	C(C[6a]C[6a]2)(CCFF)(F)2	F(CCCF)	C(CC[6a]FF)(CCFF)(F)2	C(C[6a]C[6a]2)(CCFF)(F)2	F(CCCF)	107.9313	0.740	46	107.9313	0.548	46	108.2012	0.724	90	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(CCFF)(F)2	C(C[6a]C[6a]N[6a])(CCFF)(F)2	F(CCCF)	C(CC[6a]FF)(CCFF)(F)2	C(C[6a]C[6a]N[6a])(CCFF)(F)2	F(CCCF)	107.2620	0.529	2	107.2620	0.280	2	108.2012	0.724	90	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(CF3)(F)2	C(C[6a]C[6,6a]N[6a])(CCFF)(F)2	F(CCCF)	C(CC[6a]FF)(CF3)(F)2	C(C[6a]C[6,6a]N[6a])(CCFF)(F)2	F(CCCF)	108.4260	0.201	2	108.4260	0.040	2	108.2012	0.724	90	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(CF3)(F)2	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	F(CCCF)	C(CC[6a]FF)(CF3)(F)2	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	F(CCCF)	109.3610	0.960	2	109.3610	0.922	2	108.2012	0.724	90	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(CF3)(F)2	C(C[6a]C[6a]2)(CCFF)(F)2	F(CCCF)	C(CC[6a]FF)(CF3)(F)2	C(C[6a]C[6a]2)(CCFF)(F)2	F(CCCF)	108.9785	1.200	4	108.9785	1.439	4	108.2012	0.724	90	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(CF3)(F)2	C(C[6a]N[6a]2)(CCFF)(F)2	F(CCCF)	C(CC[6a]FF)(CF3)(F)2	C(C[6a]N[6a]2)(CCFF)(F)2	F(CCCF)	108.4984	0.593	22	108.4984	0.352	22	108.2012	0.724	90	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CBrHH)(F)2	C(C[6a]C[6a]2)(CCFF)(H)2	F(CCCF)	C(CC[6a]HH)(CBrHH)(F)2	C(C[6a]C[6a]2)(CCFF)(H)2	F(CCCF)	110.0445	0.100	2	110.0445	0.010	2	110.6892	1.319	6	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CCFF)(F)2	C(C[6a]C[6a]2)(CCFF)(H)2	F(CCCF)	C(CC[6a]HH)(CCFF)(F)2	C(C[6a]C[6a]2)(CCFF)(H)2	F(CCCF)	111.0115	1.334	4	111.0115	1.779	4	110.6892	1.319	6	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	N[6]-3:C-4:H-1:H-1:	C-4:	C(CN[6]HH)(CCFF)(F)2	C(N[6]C[6]2)(CCFF)(H)2	F(CCCF)	C(CN[6]HH)(CCFF)(F)2	C(N[6]C[6]2)(CCFF)(H)2	F(CCCF)	111.0455	0.741	12	111.0455	0.549	12	111.0455	0.549	12	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:F-1:	N[6a]-3:C-4:H-1:H-1:	C-4:	C(CN[6a]HH)(CCFF)(F)2	C(N[6a]C[6a]2)(CCFF)(H)2	F(CCCF)	C(CN[6a]HH)(CCFF)(F)2	C(N[6a]C[6a]2)(CCFF)(H)2	F(CCCF)	110.5090	0.432	10	110.5090	0.187	10	110.5090	0.187	10	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-3:C-4:H-1:H-1:	C-4:	C(CCHH)(CH3)(F)(H)	C(CC[6a]O)(CCFH)(H)2	F(CCCH)	C(CCHH)(CH3)(F)(H)	C(CC[6a]O)(CCFH)(H)2	F(CCCH)	106.0350	0.000	1	106.0350	0.000	1	106.0350	0.000	1	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:H-1:	C[6a]-3:C-4:F-1:H-1:	C-4:	C(CC[6a]FH)(CCFH)(F)(H)	C(C[6a]C[6a]2)(CCFH)(F)(H)	F(CCCH)	C(CC[6a]FH)(CCFH)(F)(H)	C(C[6a]C[6a]2)(CCFH)(F)(H)	F(CCCH)	106.4123	0.675	3	106.4123	0.455	3	106.4123	0.455	3	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CHHN)(F)(H)	C(C[6a]C[6a]2)(CCFH)(H)2	F(CCCH)	C(CC[6a]HH)(CHHN)(F)(H)	C(C[6a]C[6a]2)(CCFH)(H)2	F(CCCH)	108.1570	0.000	1	108.1570	0.000	1	108.5705	0.342	2	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CHHO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(H)2	F(CCCH)	C(CC[6a]HH)(CHHO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(H)2	F(CCCH)	108.9840	0.000	1	108.9840	0.000	1	108.5705	0.342	2	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:H-1:	N-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(CHHN)(F)(H)	C(NC[6a]H)(CCFH)(H)2	F(CCCH)	C(CN[5a]HH)(CHHN)(F)(H)	C(NC[6a]H)(CCFH)(H)2	F(CCCH)	108.7920	0.000	1	108.7920	0.000	1	108.7920	0.000	1	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:	C(CN[5]HH)(CCFH)(F)(H)	C(N[5]C[5]2)(CCFH)(H)2	F(CCCH)	C(CN[5]HH)(CCFH)(F)(H)	C(N[5]C[5]2)(CCFH)(H)2	F(CCCH)	108.2277	0.348	3	108.2277	0.121	3	108.2277	0.121	3	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:F-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(CHHN)(F)(H)	C(N[5a]C[5a,6a]2)(CCFH)(H)2	F(CCCH)	C(CN[5a]HH)(CHHN)(F)(H)	C(N[5a]C[5a,6a]2)(CCFH)(H)2	F(CCCH)	107.4520	0.000	1	107.4520	0.000	1	107.4520	0.000	1	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C-4:S-4:F-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(SC[6a]NO)(F)(H)	C(C[6a]C[6a]2)(CFHS)(H)2	F(CCHS)	C(CC[6a]HH)(SC[6a]NO)(F)(H)	C(C[6a]C[6a]2)(CFHS)(H)2	F(CCHS)	110.3190	0.000	1	110.3190	0.000	1	110.3190	0.000	1	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:1:1:	4:	C[6]-4:C-4:F-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(C[6]C[6]N[6]H)(CC[6a]HH)(F)(H)	C(C[6a]C[6a]2)(CC[6]FH)(H)2	F(CC[6]CH)	C(C[6]C[6]N[6]H)(CC[6a]HH)(F)(H)	C(C[6a]C[6a]2)(CC[6]FH)(H)2	F(CC[6]CH)	108.8660	0.000	1	108.8660	0.000	1	108.8660	0.000	1	108.6150	1.740	179	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:2:1:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]CO)(CC[6a]HO)(F)2	C(C[6a]C[6a]2)(CCFF)(OH)(H)	F(CCCF)	C(CC[6a]CO)(CC[6a]HO)(F)2	C(C[6a]C[6a]2)(CCFF)(OH)(H)	F(CCCF)	108.8615	0.470	2	108.8615	0.221	2	108.8615	0.221	2	108.6438	6.120	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:2:1:	4:	C-4:C-4:F-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CCHO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(OSi)(H)	F(CCCH)	C(CC[6a]HO)(CCHO)(F)(H)	C(C[6a]C[6a]2)(CCFH)(OSi)(H)	F(CCCH)	107.3230	0.000	1	107.3230	0.000	1	106.1570	2.719	2	108.6438	6.120	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:2:1:	4:	C-4:C-4:F-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CH3)(F)(H)	C(C[6a]C[6a]N[6a])(CCFH)(OC)(H)	F(CCCH)	C(CC[6a]HO)(CH3)(F)(H)	C(C[6a]C[6a]N[6a])(CCFH)(OC)(H)	F(CCCH)	104.9910	0.000	1	104.9910	0.000	1	106.1570	2.719	2	108.6438	6.120	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:2:1:	4:	C-4:S-4:F-1:F-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(SC[6a]NO)(F)2	C(C[6a]C[6a]2)(CFFS)(OH)(H)	F(CCFS)	C(CC[6a]HO)(SC[6a]NO)(F)2	C(C[6a]C[6a]2)(CFFS)(OH)(H)	F(CCFS)	110.9130	2.213	2	110.9130	4.898	2	110.9130	4.898	2	108.6438	6.120	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:3:1:	4:	C-4:C-4:F-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CH3)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NSS)(H)	F(CCCH)	C(CC[6a]HN)(CH3)(F)(H)	C(C[6a]C[6a]2)(CCFH)(NSS)(H)	F(CCCH)	105.0760	1.913	2	105.0760	3.661	2	105.0760	3.661	2	106.7523	10.261	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:3:1:	4:	C-4:S-4:F-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:	C(CC[6a]CH)(SC[6a]OO)(F)(H)	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	F(CCHS)	C(CC[6a]CH)(SC[6a]OO)(F)(H)	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	F(CCHS)	110.1050	0.000	1	110.1050	0.000	1	110.1050	0.000	1	106.7523	10.261	3	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:4:1:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:C-4:O-1:	C-4:	C(CC[6a]CO)(CF3)(F)2	C(C[6a]C[5,6a]C[6a])(CCFF)2(O)	F(CCCF)	C(CC[6a]CO)(CF3)(F)2	C(C[6a]C[5,6a]C[6a])(CCFF)2(O)	F(CCCF)	110.1347	1.457	12	110.1347	2.124	12	110.1347	2.124	12	110.3302	2.058	14	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:4:1:	4:	S-4:C-4:F-1:F-1:	N-3:C-4:C-4:H-1:	C-4:	C(SC[6a]OO)(CCHN)(F)2	C(NC[6a]H)(CClCH)(CFFS)(H)	F(CCFS)	C(SC[6a]OO)(CCHN)(F)2	C(NC[6a]H)(CClCH)(CFFS)(H)	F(CCFS)	111.5030	0.430	2	111.5030	0.185	2	111.5030	0.185	2	110.3302	2.058	14	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:4:2:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(CCFF)(F)2	C(C[6a]C[6a]2)(CC[6a]CH)(CCFF)(OH)	F(CCCF)	C(CC[6a]CO)(CCFF)(F)2	C(C[6a]C[6a]2)(CC[6a]CH)(CCFF)(OH)	F(CCCF)	109.8565	1.036	4	109.8565	1.073	4	110.1230	1.474	10	110.1930	1.260	12	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:4:2:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(CC[6a]HO)(F)2	C(C[6a]C[6a]2)(CCFF)(CF3)(OH)	F(CCCF)	C(CC[6a]CO)(CC[6a]HO)(F)2	C(C[6a]C[6a]2)(CCFF)(CF3)(OH)	F(CCCF)	109.2945	1.537	2	109.2945	2.361	2	110.1230	1.474	10	110.1930	1.260	12	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:4:2:	4:	C-4:C-4:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(CF3)(F)2	C(C[6a]C[5,6a]C[6a])(CCFF)2(OLi)	F(CCCF)	C(CC[6a]CO)(CF3)(F)2	C(C[6a]C[5,6a]C[6a])(CCFF)2(OLi)	F(CCCF)	110.8038	1.180	4	110.8038	1.393	4	110.1230	1.474	10	110.1930	1.260	12	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	3:4:4:2:	4:	C-4:S-4:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(SC[6a]NO)(F)2	C(C[6a]C[6a]2)(CFFS)(CH3)(OH)	F(CCFS)	C(CC[6a]CO)(SC[6a]NO)(F)2	C(C[6a]C[6a]2)(CFFS)(CH3)(OH)	F(CCFS)	110.5430	0.547	2	110.5430	0.300	2	110.5430	0.300	2	110.1930	1.260	12	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	B-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(BHHP)(CF3)(F)2	C(CBFF)(F)3	F(CBCF)	C(BHHP)(CF3)(F)2	C(CBFF)(F)3	F(CBCF)	105.0025	0.016	2	105.0025	0.000	2	104.9200	0.014	4	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	B-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(BN[6]HH)(CF3)(F)2	C(CBFF)(F)3	F(CBCF)	C(BN[6]HH)(CF3)(F)2	C(CBFF)(F)3	F(CBCF)	104.8375	0.115	2	104.8375	0.013	2	104.9200	0.014	4	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:Br-1:F-1:F-1:	C-4:	C(CBrFF)(CCFF)(F)2	C(CCFF)(Br)(F)2	F(CCCF)	C(CBrFF)(CCFF)(F)2	C(CCFF)(Br)(F)2	F(CCCF)	107.6634	0.587	22	107.6634	0.344	22	107.6634	0.344	22	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:Br-1:H-1:H-1:	C-4:	C(CC[6a]HH)(CBrHH)(F)2	C(CCFF)(Br)(H)2	F(CCCF)	C(CC[6a]HH)(CBrHH)(F)2	C(CCFF)(Br)(H)2	F(CCCF)	109.6865	0.479	2	109.6865	0.229	2	109.6865	0.229	2	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:Cl-1:F-1:F-1:	C-4:	C(CClFF)(CHHO)(F)2	C(CCFF)(Cl)(F)2	F(CCCF)	C(CClFF)(CHHO)(F)2	C(CCFF)(Cl)(F)2	F(CCCF)	107.3245	0.221	2	107.3245	0.049	2	107.3245	0.049	2	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CBFF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CBFF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	106.5605	0.429	2	106.5605	0.184	2	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CCCF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CCCF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	106.2325	1.095	2	106.2325	1.200	2	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CCFF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	107.0827	1.155	341	107.0827	1.334	341	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CCHH)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CCHH)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	106.3708	0.604	8	106.3708	0.364	8	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CC[5]CO)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CC[5]CO)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	105.1473	1.464	40	105.1473	2.144	40	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CC[5]FF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CC[5]FF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	106.8440	1.099	40	106.8440	1.208	40	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CC[5]HH)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CC[5]HH)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	106.1565	0.077	2	106.1565	0.006	2	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CC[5a]FF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CC[5a]FF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	107.3992	0.400	6	107.3992	0.160	6	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CC[6]FF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CC[6]FF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	107.1277	0.524	6	107.1277	0.274	6	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CC[6a]CO)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CC[6a]CO)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	106.1863	1.139	16	106.1863	1.298	16	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CC[6a]C[5]O)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CC[6a]C[5]O)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	104.9750	1.028	2	104.9750	1.057	2	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CC[6a]FF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CC[6a]FF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	106.9535	0.649	30	106.9535	0.422	30	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CFFI)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CFFI)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	107.1068	0.708	4	107.1068	0.502	4	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CHHO)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CHHO)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	106.6795	0.363	2	106.6795	0.132	2	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CIrCF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CIrCF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	105.3630	1.155	4	105.3630	1.335	4	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CIrFF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CIrFF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	105.6388	0.663	8	105.6388	0.439	8	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CIrFH)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CIrFH)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	105.0670	1.372	2	105.0670	1.882	2	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CMoFF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CMoFF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	105.1615	0.006	2	105.1615	0.000	2	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CRhFF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	C(CRhFF)(CF3)(F)2	C(CCFF)(F)3	F(CCCF)	105.5667	0.832	10	105.5667	0.693	10	106.7796	1.600	527	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:H-1:	C-4:	C(CCFF)(CFFH)(F)2	C(CCFF)(F)2(H)	F(CCCF)	C(CCFF)(CFFH)(F)2	C(CCFF)(F)2(H)	F(CCCF)	108.5447	1.276	4	108.5447	1.628	4	108.4475	1.137	14	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:H-1:	C-4:	C(CFFH)(CHHO)(F)2	C(CCFF)(F)2(H)	F(CCCF)	C(CFFH)(CHHO)(F)2	C(CCFF)(F)2(H)	F(CCCF)	108.4086	1.046	10	108.4086	1.093	10	108.4475	1.137	14	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:I-1:	C-4:	C(CCFF)(CFFI)(F)2	C(CCFF)(F)2(I)	F(CCCF)	C(CCFF)(CFFI)(F)2	C(CCFF)(F)2(I)	F(CCCF)	107.8253	1.189	78	107.8253	1.415	78	107.8441	1.404	80	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:F-1:F-1:I-1:	C-4:	C(CFFI)(CF3)(F)2	C(CCFF)(F)2(I)	F(CCCF)	C(CFFI)(CF3)(F)2	C(CCFF)(F)2(I)	F(CCCF)	108.5770	0.943	2	108.5770	0.890	2	107.8441	1.404	80	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:F-1:F-1:F-1:	C-4:	C(CNiFF)(CF3)(F)(H)	C(CCFH)(F)3	F(CCCH)	C(CNiFF)(CF3)(F)(H)	C(CCFH)(F)3	F(CCCH)	104.7280	0.000	1	104.7280	0.000	1	104.7280	0.000	1	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCHH)(CH3)(F)(H)	C(CCFH)(H)3	F(CCCH)	C(CCHH)(CH3)(F)(H)	C(CCFH)(H)3	F(CCCH)	106.7698	0.673	4	106.7698	0.452	4	107.9084	1.066	11	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCHN)(CH3)(F)(H)	C(CCFH)(H)3	F(CCCH)	C(CCHN)(CH3)(F)(H)	C(CCFH)(H)3	F(CCCH)	108.5420	0.612	2	108.5420	0.375	2	107.9084	1.066	11	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCHO)(CH3)(F)(H)	C(CCFH)(H)3	F(CCCH)	C(CCHO)(CH3)(F)(H)	C(CCFH)(H)3	F(CCCH)	108.5510	0.000	1	108.5510	0.000	1	107.9084	1.066	11	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[6a]HN)(CH3)(F)(H)	C(CCFH)(H)3	F(CCCH)	C(CC[6a]HN)(CH3)(F)(H)	C(CCFH)(H)3	F(CCCH)	108.1410	0.081	2	108.1410	0.006	2	107.9084	1.066	11	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[6a]HO)(CH3)(F)(H)	C(CCFH)(H)3	F(CCCH)	C(CC[6a]HO)(CH3)(F)(H)	C(CCFH)(H)3	F(CCCH)	108.8670	0.000	1	108.8670	0.000	1	107.9084	1.066	11	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[6a]N[5a]C)(CH3)(F)(H)	C(CCFH)(H)3	F(CCCH)	C(CC[6a]N[5a]C)(CH3)(F)(H)	C(CCFH)(H)3	F(CCCH)	109.1290	0.000	1	109.1290	0.000	1	107.9084	1.066	11	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:P-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CF3)(PO3)(F)2	C(CFFP)(F)3	F(CCFP)	C(CF3)(PO3)(F)2	C(CFFP)(F)3	F(CCFP)	106.0920	0.132	2	106.0920	0.017	2	106.0920	0.017	2	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C-4:S-4:F-1:F-1:	C-4:F-1:F-1:H-1:	C-4:	C(CFFH)(SO3)(F)2	C(CFFS)(F)2(H)	F(CCFS)	C(CFFH)(SO3)(F)2	C(CFFS)(F)2(H)	F(CCFS)	108.6870	2.046	2	108.6870	4.188	2	108.6870	4.188	2	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C[4]-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[4]C[6a]C[4]O[4])(CF3)(F)2	C(CC[4]FF)(F)3	F(CC[4]CF)	C(C[4]C[6a]C[4]O[4])(CF3)(F)2	C(CC[4]FF)(F)3	F(CC[4]CF)	106.6940	0.785	2	106.6940	0.616	2	106.6940	0.616	2	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C[5,5]-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5,5]C[5,5]O[5]2)(CF3)(F)2	C(CC[5,5]FF)(F)3	F(CC[5,5]CF)	C(C[5,5]C[5,5]O[5]2)(CF3)(F)2	C(CC[5,5]FF)(F)3	F(CC[5,5]CF)	106.8690	0.197	2	106.8690	0.039	2	106.8690	0.039	2	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C[5,6,6]-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	C(CC[5,6,6]FF)(F)3	F(CC[5,6,6]CF)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	C(CC[5,6,6]FF)(F)3	F(CC[5,6,6]CF)	106.3611	0.840	10	106.3611	0.705	10	106.5152	0.627	16	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C[5,6,6]-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5,6,6]C[5,6,6a]2C[5a,6,6])(CF3)(F)2	C(CC[5,6,6]FF)(F)3	F(CC[5,6,6]CF)	C(C[5,6,6]C[5,6,6a]2C[5a,6,6])(CF3)(F)2	C(CC[5,6,6]FF)(F)3	F(CC[5,6,6]CF)	106.6685	0.916	2	106.6685	0.839	2	106.5152	0.627	16	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C[5,6,6]-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5,6,6]C[5,6,6a]C[5,6,6]2)(CF3)(F)2	C(CC[5,6,6]FF)(F)3	F(CC[5,6,6]CF)	C(C[5,6,6]C[5,6,6a]C[5,6,6]2)(CF3)(F)2	C(CC[5,6,6]FF)(F)3	F(CC[5,6,6]CF)	107.3140	0.461	2	107.3140	0.213	2	106.5152	0.627	16	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C[5,6,6]-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5,6,6]C[5,6,6a]C[5a,6,6]C[5,6,6])(CF3)(F)2	C(CC[5,6,6]FF)(F)3	F(CC[5,6,6]CF)	C(C[5,6,6]C[5,6,6a]C[5a,6,6]C[5,6,6])(CF3)(F)2	C(CC[5,6,6]FF)(F)3	F(CC[5,6,6]CF)	106.3335	0.623	2	106.3335	0.388	2	106.5152	0.627	16	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:F-1:F-1:	C-4:Br-1:F-1:F-1:	C-4:	C(C[5]C[5]O[5]H)(CBrFF)(F)2	C(CC[5]FF)(Br)(F)2	F(CC[5]CF)	C(C[5]C[5]O[5]H)(CBrFF)(F)2	C(CC[5]FF)(Br)(F)2	F(CC[5]CF)	106.8667	0.648	4	106.8667	0.420	4	106.8667	0.420	4	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5]C[5,6a]N[5]H)(CF3)(F)2	C(CC[5]FF)(F)3	F(CC[5]CF)	C(C[5]C[5,6a]N[5]H)(CF3)(F)2	C(CC[5]FF)(F)3	F(CC[5]CF)	105.9270	0.528	2	105.9270	0.278	2	105.7006	0.714	153	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C(CC[5]FF)(F)3	F(CC[5]CF)	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C(CC[5]FF)(F)3	F(CC[5]CF)	105.7096	0.848	143	105.7096	0.718	143	105.7006	0.714	153	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5]C[5]2C)(CF3)(F)2	C(CC[5]FF)(F)3	F(CC[5]CF)	C(C[5]C[5]2C)(CF3)(F)2	C(CC[5]FF)(F)3	F(CC[5]CF)	104.8370	0.729	4	104.8370	0.531	4	105.7006	0.714	153	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5]C[5]2H)(CF3)(F)2	C(CC[5]FF)(F)3	F(CC[5]CF)	C(C[5]C[5]2H)(CF3)(F)2	C(CC[5]FF)(F)3	F(CC[5]CF)	106.1750	0.823	2	106.1750	0.677	2	105.7006	0.714	153	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5]C[5]O[5]O)(CF3)(F)2	C(CC[5]FF)(F)3	F(CC[5]CF)	C(C[5]C[5]O[5]O)(CF3)(F)2	C(CC[5]FF)(F)3	F(CC[5]CF)	106.0775	0.317	2	106.0775	0.101	2	105.7006	0.714	153	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:F-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[5]C[5]O[5]C)(CH3)(F)(H)	C(CC[5]FH)(H)3	F(CC[5]CH)	C(C[5]C[5]O[5]C)(CH3)(F)(H)	C(CC[5]FH)(H)3	F(CC[5]CH)	109.7375	0.439	2	109.7375	0.193	2	109.7375	0.193	2	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	P-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PC[6]CrC)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PC[6]CrC)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	105.7410	0.612	4	105.7410	0.374	4	106.3605	1.667	124	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	P-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PC[6a]2Cr)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PC[6a]2Cr)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	105.5165	0.142	2	105.5165	0.020	2	106.3605	1.667	124	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	P-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PC[6a]2Ir)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PC[6a]2Ir)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	106.5915	1.372	2	106.5915	1.884	2	106.3605	1.667	124	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	P-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PC[6a]2Pt)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PC[6a]2Pt)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	107.3980	1.131	2	107.3980	1.280	2	106.3605	1.667	124	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	P-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PC[6a]PtC)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PC[6a]PtC)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	106.9762	1.916	4	106.9762	3.672	4	106.3605	1.667	124	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	P-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PIrCC)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PIrCC)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	105.8013	0.973	42	105.8013	0.947	42	106.3605	1.667	124	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	P-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PN[6]2Mo)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PN[6]2Mo)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	105.3210	0.511	4	105.3210	0.261	4	106.3605	1.667	124	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	P-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PPtCC)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PPtCC)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	106.8805	1.352	24	106.8805	1.828	24	106.3605	1.667	124	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	P-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PPtCO)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PPtCO)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	106.9297	1.457	24	106.9297	2.124	24	106.3605	1.667	124	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	P-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PRhCO)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PRhCO)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	106.8177	1.028	8	106.8177	1.057	8	106.3605	1.667	124	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	P-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PRuCC)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PRuCC)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	105.9864	1.226	8	105.9864	1.502	8	106.3605	1.667	124	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	S-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(SNOO)(CF3)(F)2	C(CFFS)(F)3	F(CCFS)	C(SNOO)(CF3)(F)2	C(CFFS)(F)3	F(CCFS)	107.5747	0.135	4	107.5747	0.018	4	107.5747	0.018	4	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	S-4:C-4:F-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(SC[6a]NO)(CH3)(F)(H)	C(CFHS)(H)3	F(CCHS)	C(SC[6a]NO)(CH3)(F)(H)	C(CFHS)(H)3	F(CCHS)	110.3405	0.112	2	110.3405	0.013	2	110.3405	0.013	2	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:1:1:1:	4:	Si-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(SiC3)(CF3)(F)2	C(CSiFF)(F)3	F(CSiCF)	C(SiC3)(CF3)(F)2	C(CSiFF)(F)3	F(CSiCF)	106.3212	0.667	18	106.3212	0.445	18	106.3212	0.445	18	106.7064	1.784	994	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-2:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)(CN)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)(CN)(F)2	F(CCCF)	106.9505	0.269	2	106.9505	0.073	2	106.9505	0.073	2	109.5456	1.697	72	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CCFF)(CHHO)(F)2	C(CCFF)(OC)(H)2	F(CCCF)	C(CCFF)(CHHO)(F)2	C(CCFF)(OC)(H)2	F(CCCF)	110.5532	0.128	4	110.5532	0.016	4	109.8741	0.918	60	109.5456	1.697	72	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CCFF)(CHHO)(F)2	C(CCFF)(OH)(H)2	F(CCCF)	C(CCFF)(CHHO)(F)2	C(CCFF)(OH)(H)2	F(CCCF)	110.0072	0.870	36	110.0072	0.756	36	109.8741	0.918	60	109.5456	1.697	72	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CCFF)(CHHO)(F)2	C(CCFF)(ON)(H)2	F(CCCF)	C(CCFF)(CHHO)(F)2	C(CCFF)(ON)(H)2	F(CCCF)	110.2730	1.096	2	110.2730	1.201	2	109.8741	0.918	60	109.5456	1.697	72	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CCFF)(CHHO)(F)2	C(CCFF)(OP)(H)2	F(CCCF)	C(CCFF)(CHHO)(F)2	C(CCFF)(OP)(H)2	F(CCCF)	108.7258	0.781	4	108.7258	0.610	4	109.8741	0.918	60	109.5456	1.697	72	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CClFF)(CHHO)(F)2	C(CCFF)(OC)(H)2	F(CCCF)	C(CClFF)(CHHO)(F)2	C(CCFF)(OC)(H)2	F(CCCF)	110.4690	0.416	2	110.4690	0.173	2	109.8741	0.918	60	109.5456	1.697	72	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CFFH)(CHHO)(F)2	C(CCFF)(OC)(H)2	F(CCCF)	C(CFFH)(CHHO)(F)2	C(CCFF)(OC)(H)2	F(CCCF)	109.4318	0.964	10	109.4318	0.929	10	109.8741	0.918	60	109.5456	1.697	72	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(CF3)(F)2	C(CCFF)(OC)(H)2	F(CCCF)	C(CHHO)(CF3)(F)2	C(CCFF)(OC)(H)2	F(CCCF)	109.6330	2.278	2	109.6330	5.191	2	109.8741	0.918	60	109.5456	1.697	72	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:S-2:H-1:H-1:	C-4:	C(CHHS)2(F)2	C(CCFF)(SC)(H)2	F(CCCF)	C(CHHS)2(F)2	C(CCFF)(SC)(H)2	F(CCCF)	108.0643	1.867	8	108.0643	3.484	8	108.0643	3.484	8	109.5456	1.697	72	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CCFH)(CHHO)(F)(H)	C(CCFH)(OS)(H)2	F(CCCH)	C(CCFH)(CHHO)(F)(H)	C(CCFH)(OS)(H)2	F(CCCH)	108.8540	0.000	1	108.8540	0.000	1	108.2125	0.823	2	109.5456	1.697	72	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CC[6a]HH)(CHHO)(F)(H)	C(CCFH)(OH)(H)2	F(CCCH)	C(CC[6a]HH)(CHHO)(F)(H)	C(CCFH)(OH)(H)2	F(CCCH)	107.5710	0.000	1	107.5710	0.000	1	108.2125	0.823	2	109.5456	1.697	72	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:2:2:1:	4:	C-4:P-4:F-1:F-1:	C-4:O-2:O-2:H-1:	C-4:	C(CHOO)(PO3)(F)2	C(CFFP)(OH)2(H)	F(CCFP)	C(CHOO)(PO3)(F)2	C(CFFP)(OH)2(H)	F(CCFP)	108.5450	1.086	2	108.5450	1.180	2	108.5450	1.180	2	108.5450	1.180	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:Cl-1:H-1:	C-4:	C(CClCH)(CCFF)(F)2	C(CCFF)(CCO)(Cl)(H)	F(CCCF)	C(CClCH)(CCFF)(F)2	C(CCFF)(CCO)(Cl)(H)	F(CCCF)	111.1020	1.614	4	111.1020	2.605	4	111.1020	2.605	4	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(CCFH)(F)2	C(CCFF)(CCF)(F)2	F(CCCF)	C(CCFF)(CCFH)(F)2	C(CCFF)(CCF)(F)2	F(CCCF)	107.7395	0.098	2	107.7395	0.010	2	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(CCFH)(F)2	C(CCFF)(CCO)(F)2	F(CCCF)	C(CCFF)(CCFH)(F)2	C(CCFF)(CCO)(F)2	F(CCCF)	107.9635	0.633	2	107.9635	0.401	2	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(CCFH)(F)2	C(CCFF)(CClC)(F)2	F(CCCF)	C(CCFF)(CCFH)(F)2	C(CCFF)(CClC)(F)2	F(CCCF)	107.9230	0.940	2	107.9230	0.884	2	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CCFF)(CCC)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CCFF)(CCC)(F)2	F(CCCF)	109.6785	0.796	4	109.6785	0.634	4	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CCFF)(CCO)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CCFF)(CCO)(F)2	F(CCCF)	108.4761	0.765	14	108.4761	0.585	14	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CCFF)(CMoO)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CCFF)(CMoO)(F)2	F(CCCF)	108.9175	0.991	4	108.9175	0.983	4	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CCFF)(CNN)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CCFF)(CNN)(F)2	F(CCCF)	109.5836	1.220	101	109.5836	1.489	101	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CCFF)(CNO)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CCFF)(CNO)(F)2	F(CCCF)	108.6225	0.598	8	108.6225	0.357	8	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CCFF)(COO)(F)2	F(CCCF)	108.7979	0.860	12	108.7979	0.739	12	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)(CCC)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)(CCC)(F)2	F(CCCF)	110.2310	2.792	2	110.2310	7.793	2	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)(CCH)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)(CCH)(F)2	F(CCCF)	108.1647	0.482	4	108.1647	0.232	4	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)(CNO)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)(CNO)(F)2	F(CCCF)	107.4572	0.449	6	107.4572	0.201	6	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)(COO)(F)2	F(CCCF)	108.0865	0.632	4	108.0865	0.399	4	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CC[5a]FF)(CCFF)(F)2	C(CCFF)(CCF)(F)2	F(CCCF)	C(CC[5a]FF)(CCFF)(F)2	C(CCFF)(CCF)(F)2	F(CCCF)	108.7420	1.131	2	108.7420	1.280	2	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CClCH)(CCFF)(F)2	C(CCFF)(CCF)(F)2	F(CCCF)	C(CClCH)(CCFF)(F)2	C(CCFF)(CCF)(F)2	F(CCCF)	107.6765	0.324	4	107.6765	0.105	4	109.1298	1.545	171	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:F-1:H-1:	C-4:	C(CCFF)(CCFH)(F)2	C(CCFF)(CCO)(F)(H)	F(CCCF)	C(CCFF)(CCFH)(F)2	C(CCFF)(CCO)(F)(H)	F(CCCF)	108.2997	0.369	6	108.2997	0.136	6	108.2997	0.136	6	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCFF)(CCHH)(F)2	C(CCFF)(COO)(H)2	F(CCCF)	C(CCFF)(CCHH)(F)2	C(CCFF)(COO)(H)2	F(CCCF)	111.1835	0.326	2	111.1835	0.106	2	109.5632	2.045	6	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)(CCHN)(F)2	C(CCFF)(CCH)(H)2	F(CCCF)	C(CCHH)(CCHN)(F)2	C(CCFF)(CCH)(H)2	F(CCCF)	108.2690	0.436	2	108.2690	0.190	2	109.5632	2.045	6	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)(CHHN)(F)2	C(CCFF)(COO)(H)2	F(CCCF)	C(CCHH)(CHHN)(F)2	C(CCFF)(COO)(H)2	F(CCCF)	109.2370	1.056	2	109.2370	1.116	2	109.5632	2.045	6	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:S-3:F-1:F-1:	C-4:	C(CCFF)(CFFS)(F)2	C(CCFF)(SNO)(F)2	F(CCCF)	C(CCFF)(CFFS)(F)2	C(CCFF)(SNO)(F)2	F(CCCF)	108.5875	0.811	2	108.5875	0.658	2	108.5875	0.658	2	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CC[6a]HH)(CHHN)(F)(H)	C(CCFH)(NHS)(H)2	F(CCCH)	C(CC[6a]HH)(CHHN)(F)(H)	C(CCFH)(NHS)(H)2	F(CCCH)	107.3690	0.000	1	107.3690	0.000	1	107.3690	0.000	1	109.1438	1.622	190	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:2:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-3:O-2:H-1:	C-4:	C(CCHO)2(F)2	C(CCFF)(CCH)(OH)(H)	F(CCCF)	C(CCHO)2(F)2	C(CCFF)(CCH)(OH)(H)	F(CCCF)	108.0298	1.228	4	108.0298	1.507	4	108.0298	1.507	4	108.6012	1.799	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:2:1:	4:	C-4:P-4:F-1:F-1:	C-4:C-3:O-2:H-1:	C-4:	C(CCHO)(PO3)(F)2	C(CFFP)(CCH)(OH)(H)	F(CCFP)	C(CCHO)(PO3)(F)2	C(CFFP)(CCH)(OH)(H)	F(CCFP)	109.7440	0.745	2	109.7440	0.555	2	109.7440	0.555	2	108.6012	1.799	6	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:3:4:2:	4:	C-4:C-4:F-1:F-1:	C[5]-4:C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]C[5]O)(CF3)(F)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCFF)(OH)	F(CCCF)	C(CC[6a]C[5]O)(CF3)(F)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCFF)(OH)	F(CCCF)	111.2385	1.975	2	111.2385	3.900	2	111.2385	3.900	2	111.2385	3.900	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	B-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(BFFO)(CCFF)(F)2	C(CBFF)(CF3)(F)2	F(CBCF)	C(BFFO)(CCFF)(F)2	C(CBFF)(CF3)(F)2	F(CBCF)	106.7615	0.459	2	106.7615	0.211	2	106.7615	0.211	2	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	B-4:C-4:F-1:F-1:	C-4:	C(CBFF)(CF3)(F)2	C(BFFO)(CCFF)(F)2	F(CCCF)	C(CBFF)(CF3)(F)2	C(BFFO)(CCFF)(F)2	F(CCCF)	108.7840	0.030	2	108.7840	0.001	2	108.7840	0.001	2	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CBrFF)(CCFF)(F)2	C(CBrFF)(CCFF)(F)2	F(CCCF)	C(CBrFF)(CCFF)(F)2	C(CBrFF)(CCFF)(F)2	F(CCCF)	108.1930	0.665	4	108.1930	0.442	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CBrFF)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CBrFF)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	108.7312	0.253	12	108.7312	0.064	12	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CBrFF)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CCCF)	C(CBrFF)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CCCF)	108.6942	0.187	4	108.6942	0.035	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CBrFF)(CCFF)(F)2	C(CCuFF)(CCFF)(F)2	F(CCCF)	C(CBrFF)(CCFF)(F)2	C(CCuFF)(CCFF)(F)2	F(CCCF)	108.3195	0.377	2	108.3195	0.142	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCCF)(CCFF)(F)2	C(CCFF)(CCHH)(F)2	F(CCCF)	C(CCCF)(CCFF)(F)2	C(CCFF)(CCHH)(F)2	F(CCCF)	107.6757	1.681	8	107.6757	2.825	8	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCHH)(F)2	C(CCCF)(CCFF)(F)2	F(CCCF)	C(CCFF)(CCHH)(F)2	C(CCCF)(CCFF)(F)2	F(CCCF)	106.9664	2.822	8	106.9664	7.966	8	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCHH)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)(CCHH)(F)2	C(CCFF)2(F)2	F(CCCF)	107.3625	0.745	32	107.3625	0.556	32	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCHO)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)(CCHO)(F)2	C(CCFF)2(F)2	F(CCCF)	107.5345	0.053	2	107.5345	0.003	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CCFF)(CFFS)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CCFF)(CFFS)(F)2	F(CCCF)	109.1149	1.281	16	109.1149	1.640	16	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CCFF)(CHHN)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CCFF)(CHHN)(F)2	F(CCCF)	108.5260	0.744	2	108.5260	0.553	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CCFF)2(F)2	F(CCCF)	109.0105	1.336	124	109.0105	1.785	124	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CCCF)	108.4545	1.409	6	108.4545	1.985	6	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CCCF)	109.2052	1.639	20	109.2052	2.685	20	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CN[6]HH)(CCFF)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CN[6]HH)(CCFF)(F)2	F(CCCF)	108.2748	1.387	6	108.2748	1.925	6	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CN[6a]HH)(CCFF)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CN[6a]HH)(CCFF)(F)2	F(CCCF)	108.1412	0.468	10	108.1412	0.219	10	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CPtFF)(CCFF)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CPtFF)(CCFF)(F)2	F(CCCF)	109.3317	3.779	4	109.3317	14.281	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CF3)(F)2	C(CRhFF)(CCFF)(F)2	F(CCCF)	C(CCFF)(CF3)(F)2	C(CRhFF)(CCFF)(F)2	F(CCCF)	109.6900	0.687	2	109.6900	0.472	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CFFH)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)(CFFH)(F)2	C(CCFF)2(F)2	F(CCCF)	108.2103	1.375	4	108.2103	1.890	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CFFI)(F)2	C(CCFF)(CFFI)(F)2	F(CCCF)	C(CCFF)(CFFI)(F)2	C(CCFF)(CFFI)(F)2	F(CCCF)	108.3394	0.975	42	108.3394	0.951	42	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CFFI)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)(CFFI)(F)2	C(CCFF)2(F)2	F(CCCF)	108.4184	0.591	36	108.4184	0.350	36	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CFFP)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)(CFFP)(F)2	C(CCFF)2(F)2	F(CCCF)	108.9036	0.419	10	108.9036	0.176	10	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CFFS)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CCFF)(CFFS)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	107.8109	0.939	16	107.8109	0.882	16	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CFFS)(F)2	C(CCFF)(CFFS)(F)2	F(CCCF)	C(CCFF)(CFFS)(F)2	C(CCFF)(CFFS)(F)2	F(CCCF)	109.4605	1.115	2	109.4605	1.243	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CFFS)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)(CFFS)(F)2	C(CCFF)2(F)2	F(CCCF)	109.3355	0.098	2	109.3355	0.010	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CHHN)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CCFF)(CHHN)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	108.9585	1.473	2	108.9585	2.169	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CHHO)(F)2	C(CCFF)(CHHO)(F)2	F(CCCF)	C(CCFF)(CHHO)(F)2	C(CCFF)(CHHO)(F)2	F(CCCF)	107.6214	0.659	29	107.6214	0.434	29	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CHHO)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)(CHHO)(F)2	C(CCFF)2(F)2	F(CCCF)	107.1898	1.560	81	107.1898	2.432	81	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CBrFF)(CCFF)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CBrFF)(CCFF)(F)2	F(CCCF)	108.2275	0.525	12	108.2275	0.276	12	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)(CCHH)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)(CCHH)(F)2	F(CCCF)	107.7723	0.717	32	107.7723	0.515	32	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)(CCHO)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)(CCHO)(F)2	F(CCCF)	108.6615	0.517	2	108.6615	0.267	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	108.0084	0.986	125	108.0084	0.972	125	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)(CFFH)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)(CFFH)(F)2	F(CCCF)	107.2590	0.506	4	107.2590	0.257	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)(CFFI)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)(CFFI)(F)2	F(CCCF)	108.3511	0.759	36	108.3511	0.577	36	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)(CFFP)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)(CFFP)(F)2	F(CCCF)	108.3022	0.454	10	108.3022	0.206	10	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)(CFFS)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)(CFFS)(F)2	F(CCCF)	108.4760	0.007	2	108.4760	0.000	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)(CHHO)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)(CHHO)(F)2	F(CCCF)	107.6030	1.117	82	107.6030	1.248	82	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CCFF)2(F)2	F(CCCF)	C(CCFF)2(F)2	C(CCFF)2(F)2	F(CCCF)	108.4091	0.765	556	108.4091	0.586	556	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CC[5]FF)(CCFF)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CC[5]FF)(CCFF)(F)2	F(CCCF)	109.0725	0.462	6	109.0725	0.213	6	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CC[5]HH)(CCFF)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CC[5]HH)(CCFF)(F)2	F(CCCF)	108.1270	0.834	2	108.1270	0.696	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CC[5]HO)(CCFF)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CC[5]HO)(CCFF)(F)2	F(CCCF)	109.0665	1.315	2	109.0665	1.728	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CC[5a]FF)(CCFF)(F)2	F(CCCF)	108.8095	0.636	13	108.8095	0.405	13	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CC[6a]CO)(CCFF)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CC[6a]CO)(CCFF)(F)2	F(CCCF)	109.3720	1.239	4	109.3720	1.536	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CC[6a]FF)(CCFF)(F)2	F(CCCF)	108.5930	0.850	36	108.5930	0.722	36	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CC[6a]HH)(CCFF)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CC[6a]HH)(CCFF)(F)2	F(CCCF)	108.1688	0.910	4	108.1688	0.829	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CIrFF)(CCFF)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CIrFF)(CCFF)(F)2	F(CCCF)	107.3850	2.257	2	107.3850	5.094	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)2(F)2	C(CN[6]HH)(CCFF)(F)2	F(CCCF)	C(CCFF)2(F)2	C(CN[6]HH)(CCFF)(F)2	F(CCCF)	107.8018	0.564	6	107.8018	0.318	6	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CC[5]FF)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	107.9007	0.364	6	107.9007	0.133	6	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	F(CCCF)	C(CC[5]FF)(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	F(CCCF)	109.1055	1.039	2	109.1055	1.079	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(CCFF)(F)2	C(CC[5]FH)(CCFF)(F)2	F(CCCF)	C(CC[5]FF)(CCFF)(F)2	C(CC[5]FH)(CCFF)(F)2	F(CCCF)	107.2502	0.889	4	107.2502	0.789	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[5]FH)(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	F(CCCF)	C(CC[5]FH)(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	F(CCCF)	107.4428	1.994	4	107.4428	3.974	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[5]HH)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CC[5]HH)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	106.8200	0.605	2	106.8200	0.366	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[5]HO)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CC[5]HO)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	105.8145	0.069	2	105.8145	0.005	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[5a]FF)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CC[5a]FF)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	107.4708	1.196	6	107.4708	1.430	6	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[5a]FF)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CC[5a]FF)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	108.1429	0.657	14	108.1429	0.432	14	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[6a]CO)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CC[6a]CO)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	106.3480	0.704	4	106.3480	0.495	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(CCFF)(F)2	C(CBrFF)(CCFF)(F)2	F(CCCF)	C(CC[6a]FF)(CCFF)(F)2	C(CBrFF)(CCFF)(F)2	F(CCCF)	108.3233	0.503	4	108.3233	0.253	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CC[6a]FF)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	108.0984	1.087	20	108.0984	1.183	20	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CC[6a]FF)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	108.0280	0.927	36	108.0280	0.859	36	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CC[6a]HH)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CC[6a]HH)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	106.9917	0.869	4	106.9917	0.755	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCuFF)(CCFF)(F)2	C(CBrFF)(CCFF)(F)2	F(CCCF)	C(CCuFF)(CCFF)(F)2	C(CBrFF)(CCFF)(F)2	F(CCCF)	107.3785	0.506	2	107.3785	0.256	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCuFF)(CCFF)(F)2	C(CCuFF)(CCFF)(F)2	F(CCCF)	C(CCuFF)(CCFF)(F)2	C(CCuFF)(CCFF)(F)2	F(CCCF)	106.8736	1.098	8	106.8736	1.205	8	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CIrFF)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CIrFF)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	105.0625	3.079	2	105.0625	9.483	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CN[6]HH)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CN[6]HH)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	107.8447	0.838	6	107.8447	0.702	6	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CN[6]HH)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	C(CN[6]HH)(CCFF)(F)2	C(CCFF)2(F)2	F(CCCF)	107.4647	1.380	6	107.4647	1.905	6	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CN[6a]HH)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CN[6a]HH)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	107.9251	0.642	10	107.9251	0.413	10	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CNiFF)(CCFF)(F)2	C(CNiFF)(CCFF)(F)2	F(CCCF)	C(CNiFF)(CCFF)(F)2	C(CNiFF)(CCFF)(F)2	F(CCCF)	109.9241	2.448	58	109.9241	5.992	58	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CNiFF)(CCFF)(F)2	C(CNiFP)(CCFF)(F)2	F(CCCF)	C(CNiFF)(CCFF)(F)2	C(CNiFP)(CCFF)(F)2	F(CCCF)	109.3705	1.935	2	109.3705	3.746	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CNiFP)(CCFF)(F)2	C(CNiFF)(CCFF)(F)2	F(CCCF)	C(CNiFP)(CCFF)(F)2	C(CNiFF)(CCFF)(F)2	F(CCCF)	108.8250	2.219	2	108.8250	4.924	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CPtFF)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CPtFF)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	106.7060	1.453	4	106.7060	2.110	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CRhFF)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	C(CRhFF)(CCFF)(F)2	C(CCFF)(CF3)(F)2	F(CCCF)	106.4260	1.069	2	106.4260	1.143	2	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CZnFF)(CCFF)(F)2	C(CZnFF)(CCFF)(F)2	F(CCCF)	C(CZnFF)(CCFF)(F)2	C(CZnFF)(CCFF)(F)2	F(CCCF)	107.7060	0.459	4	107.7060	0.211	4	108.2745	1.525	1636	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCFF)(CCHH)(F)2	C(CCFF)(CCHH)(H)2	F(CCCF)	C(CCFF)(CCHH)(F)2	C(CCFF)(CCHH)(H)2	F(CCCF)	110.8811	0.490	10	110.8811	0.240	10	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCFF)(CCHH)(F)2	C(CCFF)(CCHO)(H)2	F(CCCF)	C(CCFF)(CCHH)(F)2	C(CCFF)(CCHO)(H)2	F(CCCF)	111.3760	1.093	2	111.3760	1.195	2	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCFF)(CCHH)(F)2	C(CCFF)(CHHS)(H)2	F(CCCF)	C(CCFF)(CCHH)(F)2	C(CCFF)(CHHS)(H)2	F(CCCF)	110.0803	1.690	10	110.0803	2.855	10	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCFF)(CCHH)(F)2	C(CC[5]HH)(CCFF)(H)2	F(CCCF)	C(CCFF)(CCHH)(F)2	C(CC[5]HH)(CCFF)(H)2	F(CCCF)	110.7470	0.527	4	110.7470	0.278	4	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCFF)(CCHH)(F)2	C(CC[6a]CC)(CCFF)(H)2	F(CCCF)	C(CCFF)(CCHH)(F)2	C(CC[6a]CC)(CCFF)(H)2	F(CCCF)	112.1716	2.376	8	112.1716	5.644	8	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCFF)(CCHH)(F)2	C(CC[6a]CH)(CCFF)(H)2	F(CCCF)	C(CCFF)(CCHH)(F)2	C(CC[6a]CH)(CCFF)(H)2	F(CCCF)	111.3630	0.431	2	111.3630	0.186	2	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCFF)(CCHH)(F)2	C(CN[5]HH)(CCFF)(H)2	F(CCCF)	C(CCFF)(CCHH)(F)2	C(CN[5]HH)(CCFF)(H)2	F(CCCF)	110.6720	0.396	2	110.6720	0.157	2	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CF3)(F)2	C(CCFF)(CCHH)(H)2	F(CCCF)	C(CCHH)(CF3)(F)2	C(CCFF)(CCHH)(H)2	F(CCCF)	111.3290	0.569	6	111.3290	0.324	6	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CF3)(F)2	C(CN[5a]HH)(CCFF)(H)2	F(CCCF)	C(CCHH)(CF3)(F)2	C(CN[5a]HH)(CCFF)(H)2	F(CCCF)	110.8940	0.731	2	110.8940	0.535	2	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)2(F)2	C(CCFF)(CCHH)(H)2	F(CCCF)	C(CCHH)2(F)2	C(CCFF)(CCHH)(H)2	F(CCCF)	108.2527	1.732	62	108.2527	2.999	62	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)2(F)2	C(CCFF)(CHHN)(H)2	F(CCCF)	C(CCHH)2(F)2	C(CCFF)(CHHN)(H)2	F(CCCF)	108.4547	4.078	4	108.4547	16.627	4	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CNiFF)(CCHH)(F)2	C(CC[4]HH)(CCFF)(H)2	F(CCCF)	C(CNiFF)(CCHH)(F)2	C(CC[4]HH)(CCFF)(H)2	F(CCCF)	107.8218	1.159	4	107.8218	1.343	4	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CNiFF)(CCHH)(F)2	C(CC[6a]CH)(CCFF)(H)2	F(CCCF)	C(CNiFF)(CCHH)(F)2	C(CC[6a]CH)(CCFF)(H)2	F(CCCF)	110.3660	2.749	2	110.3660	7.558	2	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CNiFF)(CCHH)(F)2	C(CNiHH)(CCFF)(H)2	F(CCCF)	C(CNiFF)(CCHH)(F)2	C(CNiHH)(CCFF)(H)2	F(CCCF)	112.7535	2.306	2	112.7535	5.317	2	109.4131	4.890	120	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:N-4:H-1:H-1:	C-4:	C(CCHH)(CHHN)(F)2	C(CCFF)(NH3)(H)2	F(CCCF)	C(CCHH)(CHHN)(F)2	C(CCFF)(NH3)(H)2	F(CCCF)	108.9655	0.384	2	108.9655	0.147	2	108.9655	0.147	2	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:P-4:F-1:F-1:	C-4:	C(CCFF)(CFFP)(F)2	C(CCFF)(PCOO)(F)2	F(CCCF)	C(CCFF)(CFFP)(F)2	C(CCFF)(PCOO)(F)2	F(CCCF)	107.5268	0.623	8	107.5268	0.389	8	107.7242	0.492	10	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:P-4:F-1:F-1:	C-4:	C(CCFF)(CFFP)(F)2	C(CCFF)(PO3)(F)2	F(CCCF)	C(CCFF)(CFFP)(F)2	C(CCFF)(PO3)(F)2	F(CCCF)	108.5140	0.383	2	108.5140	0.147	2	107.7242	0.492	10	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:S-4:F-1:F-1:	C-4:	C(CCFF)(CFFS)(F)2	C(CCFF)(SCOO)(F)2	F(CCCF)	C(CCFF)(CFFS)(F)2	C(CCFF)(SCOO)(F)2	F(CCCF)	108.9342	1.028	6	108.9342	1.058	6	108.8972	0.526	14	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:S-4:F-1:F-1:	C-4:	C(CCFF)(CFFS)(F)2	C(CCFF)(SNOO)(F)2	F(CCCF)	C(CCFF)(CFFS)(F)2	C(CCFF)(SNOO)(F)2	F(CCCF)	108.7735	0.619	2	108.7735	0.383	2	108.8972	0.526	14	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C-4:S-4:F-1:F-1:	C-4:	C(CCFF)(CFFS)(F)2	C(CCFF)(SO3)(F)2	F(CCCF)	C(CCFF)(CFFS)(F)2	C(CCFF)(SO3)(F)2	F(CCCF)	108.9015	0.476	6	108.9015	0.226	6	108.8972	0.526	14	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5]-4:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(CCFF)(F)2	C(C[5]C[5]2C)(CCFF)(F)2	F(CCCF)	C(CC[5]FF)(CCFF)(F)2	C(C[5]C[5]2C)(CCFF)(F)2	F(CCCF)	109.4393	0.602	4	109.4393	0.362	4	109.7678	1.925	47	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5]-4:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(CCFF)(F)2	C(C[5]C[5]2Fe)(CCFF)(F)2	F(CCCF)	C(CC[5]FF)(CCFF)(F)2	C(C[5]C[5]2Fe)(CCFF)(F)2	F(CCCF)	107.1800	1.027	4	107.1800	1.055	4	109.7678	1.925	47	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5]-4:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(CF3)(F)2	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	F(CCCF)	C(CC[5]FF)(CF3)(F)2	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	F(CCCF)	110.0669	1.188	39	110.0669	1.410	39	109.7678	1.925	47	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5]-4:C-4:F-1:H-1:	C-4:	C(CC[5]FH)(CCFF)(F)2	C(C[5]C[5]2Fe)(CCFF)(F)(H)	F(CCCF)	C(CC[5]FH)(CCFF)(F)2	C(C[5]C[5]2Fe)(CCFF)(F)(H)	F(CCCF)	109.1363	1.665	6	109.1363	2.774	6	109.1363	2.774	6	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(CCFF)(F)2	C(C[5]C[5]2H)(CCFF)(H)2	F(CCCF)	C(CC[5]HH)(CCFF)(F)2	C(C[5]C[5]2H)(CCFF)(H)2	F(CCCF)	111.2690	0.238	2	111.2690	0.056	2	111.5602	0.397	4	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(CF3)(F)2	C(C[5]C[5]N[5]H)(CCFF)(H)2	F(CCCF)	C(CC[5]HH)(CF3)(F)2	C(C[5]C[5]N[5]H)(CCFF)(H)2	F(CCCF)	111.8515	0.892	2	111.8515	0.795	2	111.5602	0.397	4	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	C[6]-4:C-4:F-1:F-1:	C-4:	C(CC[6]FF)(CF3)(F)2	C(C[6]C[6,6a]O[6]O)(CCFF)(F)2	F(CCCF)	C(CC[6]FF)(CF3)(F)2	C(C[6]C[6,6a]O[6]O)(CCFF)(F)2	F(CCCF)	109.9680	2.606	2	109.9680	6.793	2	109.9680	6.793	2	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:F-1:	S-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CFFS)(F)2	C(SClOO)(CCFF)(F)2	F(CCCF)	C(CCFF)(CFFS)(F)2	C(SClOO)(CCFF)(F)2	F(CCCF)	107.7265	0.728	4	107.7265	0.531	4	107.7265	0.531	4	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:F-1:H-1:	C-4:	C(CCFH)(CCHH)(F)(H)	C(CC[6]FH)(CCFH)(F)(H)	F(CCCH)	C(CCFH)(CCHH)(F)(H)	C(CC[6]FH)(CCFH)(F)(H)	F(CCCH)	106.7720	0.031	2	106.7720	0.001	2	108.4125	0.947	13	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:F-1:H-1:	C-4:	C(CCFH)(CHHO)(F)(H)	C(CCFH)2(F)(H)	F(CCCH)	C(CCFH)(CHHO)(F)(H)	C(CCFH)2(F)(H)	F(CCCH)	109.6050	0.000	1	109.6050	0.000	1	108.4125	0.947	13	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:F-1:H-1:	C-4:	C(CCFH)2(F)(H)	C(CCFH)(CHHO)(F)(H)	F(CCCH)	C(CCFH)2(F)(H)	C(CCFH)(CHHO)(F)(H)	F(CCCH)	109.0390	0.000	1	109.0390	0.000	1	108.4125	0.947	13	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:F-1:H-1:	C-4:	C(CCFH)2(F)(H)	C(CCFH)2(F)(H)	F(CCCH)	C(CCFH)2(F)(H)	C(CCFH)2(F)(H)	F(CCCH)	107.6190	0.000	1	107.6190	0.000	1	108.4125	0.947	13	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:F-1:H-1:	C-4:	C(CC[6]FH)(CCFH)(F)(H)	C(CCFH)(CCHH)(F)(H)	F(CCCH)	C(CC[6]FH)(CCFH)(F)(H)	C(CCFH)(CCHH)(F)(H)	F(CCCH)	107.8500	0.683	2	107.8500	0.467	2	108.4125	0.947	13	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:F-1:H-1:	C-4:	C(CC[6a]FH)(CCFH)(F)(H)	C(CN[5]HH)(CCFH)(F)(H)	F(CCCH)	C(CC[6a]FH)(CCFH)(F)(H)	C(CN[5]HH)(CCFH)(F)(H)	F(CCCH)	109.1197	0.249	3	109.1197	0.062	3	108.4125	0.947	13	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:F-1:H-1:	C-4:	C(CN[5]HH)(CCFH)(F)(H)	C(CC[6a]FH)(CCFH)(F)(H)	F(CCCH)	C(CN[5]HH)(CCFH)(F)(H)	C(CC[6a]FH)(CCFH)(F)(H)	F(CCCH)	108.8323	0.380	3	108.8323	0.145	3	108.4125	0.947	13	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCFH)(CCHH)(F)(H)	C(CCFH)(CCHH)(H)2	F(CCCH)	C(CCFH)(CCHH)(F)(H)	C(CCFH)(CCHH)(H)2	F(CCCH)	108.8700	0.100	2	108.8700	0.010	2	107.6917	1.336	16	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCHN)(F)(H)	C(CCFH)(CCHH)(H)2	F(CCCH)	C(CCHH)(CCHN)(F)(H)	C(CCFH)(CCHH)(H)2	F(CCCH)	107.3410	0.185	2	107.3410	0.034	2	107.6917	1.336	16	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCHN)(F)(H)	C(CCFH)(CHHO)(H)2	F(CCCH)	C(CCHH)(CCHN)(F)(H)	C(CCFH)(CHHO)(H)2	F(CCCH)	108.9270	0.000	1	108.9270	0.000	1	107.6917	1.336	16	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCHO)(F)(H)	C(CCFH)(CCHH)(H)2	F(CCCH)	C(CCHH)(CCHO)(F)(H)	C(CCFH)(CCHH)(H)2	F(CCCH)	108.1357	0.380	6	108.1357	0.145	6	107.6917	1.336	16	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CH3)(F)(H)	C(CC[6a]HO)(CCFH)(H)2	F(CCCH)	C(CCHH)(CH3)(F)(H)	C(CC[6a]HO)(CCFH)(H)2	F(CCCH)	105.6973	0.829	3	105.6973	0.688	3	107.6917	1.336	16	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)2(F)(H)	C(CCFH)(CCHH)(H)2	F(CCCH)	C(CCHH)2(F)(H)	C(CCFH)(CCHH)(H)2	F(CCCH)	108.1760	0.000	1	108.1760	0.000	1	107.6917	1.336	16	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)2(F)(H)	C(CC[6a]CH)(CCFH)(H)2	F(CCCH)	C(CCHH)2(F)(H)	C(CC[6a]CH)(CCFH)(H)2	F(CCCH)	107.6360	0.000	1	107.6360	0.000	1	107.6917	1.336	16	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)2(F)(H)	C(CCFH)(NCHH)(H)2	F(CCCH)	C(CHHN)2(F)(H)	C(CCFH)(NCHH)(H)2	F(CCCH)	107.0255	0.019	2	107.0255	0.000	2	107.0255	0.000	2	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:F-1:H-1:	C[6]-4:C-4:F-1:H-1:	C-4:	C(CC[6]FH)(CCFH)(F)(H)	C(C[6]C[6]2H)(CCFH)(F)(H)	F(CCCH)	C(CC[6]FH)(CCFH)(F)(H)	C(C[6]C[6]2H)(CCFH)(F)(H)	F(CCCH)	109.1565	0.906	2	109.1565	0.820	2	109.1565	0.820	2	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:P-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(PCOO)(F)2	C(CCFF)(CFFP)(F)2	F(CCFP)	C(CCFF)(PCOO)(F)2	C(CCFF)(CFFP)(F)2	F(CCFP)	108.3496	0.301	7	108.3496	0.091	7	108.1858	0.223	9	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:P-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(PO3)(F)2	C(CCFF)(CFFP)(F)2	F(CCFP)	C(CCFF)(PO3)(F)2	C(CCFF)(CFFP)(F)2	F(CCFP)	107.6125	0.629	2	107.6125	0.395	2	108.1858	0.223	9	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:S-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(SCOO)(F)2	C(CCFF)(CFFS)(F)2	F(CCFS)	C(CCFF)(SCOO)(F)2	C(CCFF)(CFFS)(F)2	F(CCFS)	108.6205	0.667	6	108.6205	0.445	6	108.5611	0.505	14	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:S-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(SNOO)(F)2	C(CCFF)(CFFS)(F)2	F(CCFS)	C(CCFF)(SNOO)(F)2	C(CCFF)(CFFS)(F)2	F(CCFS)	107.9410	0.339	2	107.9410	0.115	2	108.5611	0.505	14	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:S-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(SO3)(F)2	C(CCFF)(CFFS)(F)2	F(CCFS)	C(CCFF)(SO3)(F)2	C(CCFF)(CFFS)(F)2	F(CCFS)	108.7083	0.813	6	108.7083	0.661	6	108.5611	0.505	14	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C-4:Si-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(SiC3)(F)2	C(CSiFF)(CCHH)(H)2	F(CSiCF)	C(CCHH)(SiC3)(F)2	C(CSiFF)(CCHH)(H)2	F(CSiCF)	108.2700	0.160	2	108.2700	0.026	2	108.2700	0.026	2	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	C(CC[5]FF)(CF3)(F)2	F(CC[5]CF)	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	C(CC[5]FF)(CF3)(F)2	F(CC[5]CF)	106.2879	0.955	38	106.2879	0.913	38	106.3500	1.147	46	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[5]C[5]2C)(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	F(CC[5]CF)	C(C[5]C[5]2C)(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	F(CC[5]CF)	107.5333	0.960	4	107.5333	0.922	4	106.3500	1.147	46	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[5]C[5]2Fe)(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	F(CC[5]CF)	C(C[5]C[5]2Fe)(CCFF)(F)2	C(CC[5]FF)(CCFF)(F)2	F(CC[5]CF)	105.7575	1.627	4	105.7575	2.648	4	106.3500	1.147	46	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[5]C[5]O[5]O)(CCHH)(F)2	C(CC[5]FF)(CCHH)(H)2	F(CC[5]CF)	C(C[5]C[5]O[5]O)(CCHH)(F)2	C(CC[5]FF)(CCHH)(H)2	F(CC[5]CF)	108.2325	0.282	4	108.2325	0.079	4	108.2325	0.079	4	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:F-1:H-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[5]C[5]2Fe)(CCFF)(F)(H)	C(CC[5]FH)(CCFF)(F)2	F(CC[5]CH)	C(C[5]C[5]2Fe)(CCFF)(F)(H)	C(CC[5]FH)(CCFF)(F)2	F(CC[5]CH)	107.3433	2.042	3	107.3433	4.170	3	107.3433	4.170	3	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(C[6]C[6,6a]O[6]O)(CCFF)(F)2	C(CC[6]FF)(CF3)(F)2	F(CC[6]CF)	C(C[6]C[6,6a]O[6]O)(CCFF)(F)2	C(CC[6]FF)(CF3)(F)2	F(CC[6]CF)	106.5360	0.762	2	106.5360	0.581	2	106.5360	0.581	2	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[6]C[6,6a]C[6a]O[6])(CCHH)(F)2	C(CC[6]FF)(CHHN)(H)2	F(CC[6]CF)	C(C[6]C[6,6a]C[6a]O[6])(CCHH)(F)2	C(CC[6]FF)(CHHN)(H)2	F(CC[6]CF)	109.1420	0.157	2	109.1420	0.025	2	109.1420	0.025	2	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C-4:F-1:H-1:	C-4:C-4:F-1:H-1:	C-4:	C(C[6]C[6]2H)(CCFH)(F)(H)	C(CC[6]FH)(CCFH)(F)(H)	F(CC[6]CH)	C(C[6]C[6]2H)(CCFH)(F)(H)	C(CC[6]FH)(CCFH)(F)(H)	F(CC[6]CH)	107.3235	1.811	2	107.3235	3.279	2	107.3235	3.279	2	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:1:1:	4:	S-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(SClOO)(CCFF)(F)2	C(CCFF)(CFFS)(F)2	F(CCFS)	C(SClOO)(CCFF)(F)2	C(CCFF)(CFFS)(F)2	F(CCFS)	110.1003	1.010	4	110.1003	1.019	4	110.1003	1.019	4	108.3435	1.947	1970	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCFF)(CCHO)(F)2	C(CCFF)(CCHH)(OH)(H)	F(CCCF)	C(CCFF)(CCHO)(F)2	C(CCFF)(CCHH)(OH)(H)	F(CCCF)	109.7315	0.687	2	109.7315	0.471	2	108.6816	4.746	10	108.2910	3.860	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)2(F)2	C(CCFF)(CCHO)(OC)(H)	F(CCCF)	C(CCHO)2(F)2	C(CCFF)(CCHO)(OC)(H)	F(CCCF)	107.5145	2.074	2	107.5145	4.301	2	108.6816	4.746	10	108.2910	3.860	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)2(F)2	C(CCFF)(CCHO)(OH)(H)	F(CCCF)	C(CCHO)2(F)2	C(CCFF)(CCHO)(OH)(H)	F(CCCF)	109.1145	3.053	2	109.1145	9.318	2	108.6816	4.746	10	108.2910	3.860	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)2(F)2	C(CCFF)(CHHO)(OC)(H)	F(CCCF)	C(CCHO)2(F)2	C(CCFF)(CHHO)(OC)(H)	F(CCCF)	108.1205	2.894	2	108.1205	8.376	2	108.6816	4.746	10	108.2910	3.860	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)2(F)2	C(CC[6a]HO)(CCFF)(OC)(H)	F(CCCF)	C(CCHO)2(F)2	C(CC[6a]HO)(CCFF)(OC)(H)	F(CCCF)	108.9270	3.767	2	108.9270	14.194	2	108.6816	4.746	10	108.2910	3.860	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:F-1:F-1:	C[5]-4:C-4:O-2:H-1:	C-4:	C(CC[5]HO)(CCFF)(F)2	C(C[5]C[5]N[5]H)(CCFF)(OH)(H)	F(CCCF)	C(CC[5]HO)(CCFF)(F)2	C(C[5]C[5]N[5]H)(CCFF)(OH)(H)	F(CCCF)	110.6170	0.440	2	110.6170	0.193	2	110.6170	0.193	2	108.2910	3.860	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHH)(CCHO)(F)(H)	C(CCFH)(CCHH)(OS)(H)	F(CCCH)	C(CCHH)(CCHO)(F)(H)	C(CCFH)(CCHH)(OS)(H)	F(CCCH)	105.1920	0.000	1	105.1920	0.000	1	106.8730	1.346	8	108.2910	3.860	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHH)(CCHO)(F)(H)	C(CCFH)(CCHN)(OH)(H)	F(CCCH)	C(CCHH)(CCHO)(F)(H)	C(CCFH)(CCHN)(OH)(H)	F(CCCH)	105.9000	0.000	1	105.9000	0.000	1	106.8730	1.346	8	108.2910	3.860	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHH)(CCHO)(F)(H)	C(CCFH)(CHHN)(OC)(H)	F(CCCH)	C(CCHH)(CCHO)(F)(H)	C(CCFH)(CHHN)(OC)(H)	F(CCCH)	107.7340	0.868	4	107.7340	0.754	4	106.8730	1.346	8	108.2910	3.860	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(CH3)(F)(H)	C(CC[6a]HN)(CCFH)(OH)(H)	F(CCCH)	C(CCHO)(CH3)(F)(H)	C(CC[6a]HN)(CCFH)(OH)(H)	F(CCCH)	106.7110	0.000	1	106.7110	0.000	1	106.8730	1.346	8	108.2910	3.860	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CCHO)(F)(H)	C(CBrCH)(CCFH)(OSi)(H)	F(CCCH)	C(CC[6a]HO)(CCHO)(F)(H)	C(CBrCH)(CCFH)(OSi)(H)	F(CCCH)	106.2450	0.000	1	106.2450	0.000	1	106.8730	1.346	8	108.2910	3.860	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:2:1:	4:	C[5]-4:C-4:F-1:F-1:	C[6]-4:C-4:O-2:H-1:	C-4:	C(C[5]N[5]O[5]C)(CC[6]HO)(F)2	C(C[6]C[6]2H)(CC[5]FF)(OH)(H)	F(CC[5]CF)	C(C[5]N[5]O[5]C)(CC[6]HO)(F)2	C(C[6]C[6]2H)(CC[5]FF)(OH)(H)	F(CC[5]CF)	108.9875	1.423	4	108.9875	2.026	4	108.9875	2.026	4	108.2910	3.860	24	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:3:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHH)(CCHN)(F)2	C(CCFF)(CHHO)(NCH)(H)	F(CCCF)	C(CCHH)(CCHN)(F)2	C(CCFF)(CHHO)(NCH)(H)	F(CCCF)	107.6905	0.750	2	107.6905	0.563	2	107.6905	0.563	2	108.5076	4.530	11	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:3:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHH)(CCHN)(F)(H)	C(CCFH)(CCHH)(NCS)(H)	F(CCCH)	C(CCHH)(CCHN)(F)(H)	C(CCFH)(CCHH)(NCS)(H)	F(CCCH)	106.2590	0.000	1	106.2590	0.000	1	106.9434	0.446	5	108.5076	4.530	11	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:3:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHH)(CCHN)(F)(H)	C(CCFH)(CH3)(NSS)(H)	F(CCCH)	C(CCHH)(CCHN)(F)(H)	C(CCFH)(CH3)(NSS)(H)	F(CCCH)	106.6400	0.000	1	106.6400	0.000	1	106.9434	0.446	5	108.5076	4.530	11	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:3:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHH)(CCHN)(F)(H)	C(CCFH)(CHHO)(NHH)(H)	F(CCCH)	C(CCHH)(CCHN)(F)(H)	C(CCFH)(CHHO)(NHH)(H)	F(CCCH)	108.0090	0.000	1	108.0090	0.000	1	106.9434	0.446	5	108.5076	4.530	11	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:3:1:	4:	C-4:C-4:F-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(CH3)(F)(H)	C(CC[6a]FH)(CCFH)(NHS)(H)	F(CCCH)	C(CCHN)(CH3)(F)(H)	C(CC[6a]FH)(CCFH)(NHS)(H)	F(CCCH)	106.9045	0.293	2	106.9045	0.086	2	106.9434	0.446	5	108.5076	4.530	11	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:3:1:	4:	S-4:C-4:F-1:F-1:	C-4:C-4:N-3:H-1:	C-4:	C(SC[6a]OO)(CCHN)(F)2	C(CCHN)(CFFS)(NHS)(H)	F(CCFS)	C(SC[6a]OO)(CCHN)(F)2	C(CCHN)(CFFS)(NHS)(H)	F(CCFS)	110.8715	1.531	4	110.8715	2.344	4	110.8715	2.344	4	108.5076	4.530	11	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:C-4:F-1:	C-4:	C(CCCF)(CCFF)(F)2	C(CCFF)(CF3)2(F)	F(CCCF)	C(CCCF)(CCFF)(F)2	C(CCFF)(CF3)2(F)	F(CCCF)	107.5667	1.539	8	107.5667	2.367	8	107.9353	2.462	10	109.3866	4.868	17	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:C-4:F-1:	C-4:	C(CCCF)(CF3)(F)2	C(CCFF)(CCHH)(CF3)(F)	F(CCCF)	C(CCCF)(CF3)(F)2	C(CCFF)(CCHH)(CF3)(F)	F(CCCF)	109.4095	0.398	2	109.4095	0.158	2	107.9353	2.462	10	109.3866	4.868	17	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:F-1:F-1:	C-4:C-4:C-4:H-1:	C-4:	C(CNiFF)(CCCH)(F)2	C(CNiCH)(CCFF)(CH3)(H)	F(CCCF)	C(CNiFF)(CCCH)(F)2	C(CNiCH)(CCFF)(CH3)(H)	F(CCCF)	111.2185	1.585	2	111.2185	2.511	2	111.2185	2.511	2	109.3866	4.868	17	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:F-1:F-1:	C[5]-4:C-4:C-4:O-1:	C-4:	C(CC[5]CO)(CF3)(F)2	C(C[5]C[5]O[5]H)(CCFF)2(O)	F(CCCF)	C(CC[5]CO)(CF3)(F)2	C(C[5]C[5]O[5]H)(CCFF)2(O)	F(CCCF)	111.7652	0.585	4	111.7652	0.342	4	111.7652	0.342	4	109.3866	4.868	17	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:4:1:	4:	C-4:P-4:F-1:H-1:	C-4:C-4:N-4:H-1:	C-4:	C(CCHN)(PO3)(F)(H)	C(CCHH)(CFHP)(NH3)(H)	F(CCHP)	C(CCHN)(PO3)(F)(H)	C(CCHH)(CFHP)(NH3)(H)	F(CCHP)	110.7210	0.000	1	110.7210	0.000	1	110.7210	0.000	1	109.3866	4.868	17	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:4:4:2:	4:	C-4:C-4:F-1:F-1:	C[5]-4:C-4:C-4:O-2:	C-4:	C(CC[5]CO)(CF3)(F)2	C(C[5]C[5]O[5]H)(CCFF)2(OH)	F(CCCF)	C(CC[5]CO)(CF3)(F)2	C(C[5]C[5]O[5]H)(CCFF)2(OH)	F(CCCF)	109.8411	1.843	36	109.8411	3.398	36	109.8411	3.398	36	109.8411	3.398	36	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:1:1:	4:6:1:1:	4:	C-4:S-4:F-1:F-1:	C-4:S-6:H-1:H-1:	C-4:	C(CHHS)(SO3)(F)2	C(CFFS)(SF5)(H)2	F(CCFS)	C(CHHS)(SO3)(F)2	C(CFFS)(SF5)(H)2	F(CCFS)	111.8545	0.172	2	111.8545	0.030	2	111.8545	0.030	2	111.8545	0.030	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:2:1:	3:4:1:1:	4:	C-4:C-4:C-2:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CCHH)(CC)(F)	C(C[6a]C[6a]2)(CCCF)(H)2	F(CC3)	C(CC[6a]HH)(CCHH)(CC)(F)	C(C[6a]C[6a]2)(CCCF)(H)2	F(CC3)	106.8700	0.000	1	106.8700	0.000	1	106.8700	0.000	1	106.8700	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:2:1:	4:4:1:1:	4:	C-4:C-4:C-2:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CCHH)(CC)(F)	C(CCCF)(CCHH)(H)2	F(CC3)	C(CC[6a]HH)(CCHH)(CC)(F)	C(CCCF)(CCHH)(H)2	F(CC3)	106.8850	0.000	1	106.8850	0.000	1	106.8850	0.000	1	106.8850	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:3:1:	3:4:1:1:	4:	C-4:C-4:C-3:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	C(C[6a]C[6a]2)(CCCF)(H)2	F(CC3)	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	C(C[6a]C[6a]2)(CCCF)(H)2	F(CC3)	109.0480	0.000	1	109.0480	0.000	1	109.0480	0.000	1	109.0480	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:3:1:	3:4:3:1:	4:	C-4:C-4:C-3:F-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	C(C[6a]C[6a]2)(CCCF)(NHS)(H)	F(CC3)	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	C(C[6a]C[6a]2)(CCCF)(NHS)(H)	F(CC3)	108.0230	0.000	1	108.0230	0.000	1	108.0230	0.000	1	109.1480	2.531	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:3:1:	3:4:3:1:	4:	C-4:S-4:C-3:F-1:	C[6a]-3:C-4:C-3:H-1:	C-4:	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	F(CCCS)	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	F(CCCS)	110.2730	0.000	1	110.2730	0.000	1	110.2730	0.000	1	109.1480	2.531	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:3:1:	4:1:1:1:	4:	C-4:C-4:C-3:F-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCCH)(CH3)(CNO)(F)	C(CCCF)(H)3	F(CC3)	C(CCCH)(CH3)(CNO)(F)	C(CCCF)(H)3	F(CC3)	105.8990	0.000	1	105.8990	0.000	1	105.8990	0.000	1	105.8990	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:3:1:	4:4:1:1:	4:	C-4:C-4:C-3:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCSS)(COO)(F)	C(CCCF)(CCHN)(H)2	F(CC3)	C(CCHH)(CCSS)(COO)(F)	C(CCCF)(CCHN)(H)2	F(CC3)	109.0160	0.000	1	109.0160	0.000	1	109.0160	0.000	1	109.0160	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:3:1:	4:4:2:1:	4:	C-4:C-4:C-3:F-1:	C-4:C-4:S-2:S-1:	C-4:	C(CCHH)(CCSS)(COO)(F)	C(CCCF)(CH3)(SC)(S)	F(CC3)	C(CCHH)(CCSS)(COO)(F)	C(CCCF)(CH3)(SC)(S)	F(CC3)	106.5800	0.000	1	106.5800	0.000	1	106.5800	0.000	1	106.5800	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:3:1:	4:4:4:1:	4:	C-4:C-4:C-3:F-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(CH3)(CNO)(F)	C(CCCF)(CH3)2(H)	F(CC3)	C(CCCH)(CH3)(CNO)(F)	C(CCCF)(CH3)2(H)	F(CC3)	107.5190	0.000	1	107.5190	0.000	1	107.5190	0.000	1	107.5190	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	3:4:1:1:	4:	C-4:C-4:C-4:F-1:	N-3:C-4:H-1:H-1:	C-4:	C(CHHN)(CH3)2(F)	C(NC[6a]2)(CCCF)(H)2	F(CC3)	C(CHHN)(CH3)2(F)	C(NC[6a]2)(CCCF)(H)2	F(CC3)	106.5125	1.217	2	106.5125	1.481	2	106.5125	1.481	2	106.5125	1.481	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	3:4:3:1:	4:	C-4:S-4:S-4:F-1:	C[6a]-3:C-4:C-3:H-1:	C-4:	C(CC[6a]CH)(SC[6a]OO)2(F)	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	F(CCSS)	C(CC[6a]CH)(SC[6a]OO)2(F)	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	F(CCSS)	109.2360	0.000	1	109.2360	0.000	1	109.2360	0.000	1	109.2360	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	3:4:4:1:	4:	C-4:C-4:C-4:F-1:	C-3:C-4:C-4:H-1:	C-4:	C(CCCH)(CF3)2(F)	C(CN[5]O)(CCCF)(CH3)(H)	F(CC3)	C(CCCH)(CF3)2(F)	C(CN[5]O)(CCCF)(CH3)(H)	F(CC3)	109.9035	3.504	2	109.9035	12.276	2	109.9035	12.276	2	109.9035	12.276	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CCCH)(CF3)2(F)	C(CCCF)(F)3	F(CC3)	C(CCCH)(CF3)2(F)	C(CCCF)(F)3	F(CC3)	105.1820	0.685	4	105.1820	0.469	4	105.4386	2.138	17	105.6709	1.265	51	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CCFF)(CCHH)(CF3)(F)	C(CCCF)(F)3	F(CC3)	C(CCFF)(CCHH)(CF3)(F)	C(CCCF)(F)3	F(CC3)	106.3770	0.000	1	106.3770	0.000	1	105.4386	2.138	17	105.6709	1.265	51	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CCFF)(CF3)2(F)	C(CCCF)(F)3	F(CC3)	C(CCFF)(CF3)2(F)	C(CCCF)(F)3	F(CC3)	106.0660	1.643	8	106.0660	2.700	8	105.4386	2.138	17	105.6709	1.265	51	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CCHH)(CF3)2(F)	C(CCCF)(F)3	F(CC3)	C(CCHH)(CF3)2(F)	C(CCCF)(F)3	F(CC3)	104.4730	1.598	2	104.4730	2.554	2	105.4386	2.138	17	105.6709	1.265	51	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(CC[5]HH)(CF3)2(F)	C(CCCF)(F)3	F(CC3)	C(CC[5]HH)(CF3)2(F)	C(CCCF)(F)3	F(CC3)	103.9385	0.835	2	103.9385	0.697	2	105.4386	2.138	17	105.6709	1.265	51	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:F-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCCH)(CH3)2(F)	C(CCCF)(H)3	F(CC3)	C(CCCH)(CH3)2(F)	C(CCCF)(H)3	F(CC3)	105.9270	0.427	2	105.9270	0.182	2	105.9819	0.732	10	105.6709	1.265	51	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:F-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCHO)(CH3)2(F)	C(CCCF)(H)3	F(CC3)	C(CCHO)(CH3)2(F)	C(CCCF)(H)3	F(CC3)	105.1770	0.212	4	105.1770	0.045	4	105.9819	0.732	10	105.6709	1.265	51	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:F-1:	C-4:H-1:H-1:H-1:	C-4:	C(CHHN)(CH3)2(F)	C(CCCF)(H)3	F(CC3)	C(CHHN)(CH3)2(F)	C(CCCF)(H)3	F(CC3)	106.8143	0.548	4	106.8143	0.300	4	105.9819	0.732	10	105.6709	1.265	51	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:1:1:1:	4:	C[5,6,6]-4:C-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)2(F)	C(CC[5,6,6]CF)(F)3	F(CC[5,6,6]CC)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)2(F)	C(CC[5,6,6]CF)(F)3	F(CC[5,6,6]CC)	105.6755	0.441	12	105.6755	0.195	12	105.6755	0.195	12	105.6709	1.265	51	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:1:1:1:	4:	C[5]-4:C-4:C-4:F-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[5]C[5,5]C[5]H)(CH3)2(F)	C(CC[5]CF)(H)3	F(CC[5]CC)	C(C[5]C[5,5]C[5]H)(CH3)2(F)	C(CC[5]CF)(H)3	F(CC[5]CC)	106.2993	0.195	4	106.2993	0.038	4	106.2993	0.038	4	105.6709	1.265	51	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:1:1:1:	4:	C[6]-4:C-4:C-4:F-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6]C[6]2H)(CH3)2(F)	C(CC[6]CF)(H)3	F(CC[6]CC)	C(C[6]C[6]2H)(CH3)2(F)	C(CC[6]CF)(H)3	F(CC[6]CC)	105.1520	0.452	4	105.1520	0.204	4	105.5575	0.517	6	105.6709	1.265	51	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:1:1:1:	4:	C[6]-4:C-4:C-4:F-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6]N[6]2H)(CH3)2(F)	C(CC[6]CF)(H)3	F(CC[6]CC)	C(C[6]N[6]2H)(CH3)2(F)	C(CC[6]CF)(H)3	F(CC[6]CC)	106.3685	0.018	2	106.3685	0.000	2	105.5575	0.517	6	105.6709	1.265	51	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:1:1:1:	4:	P-4:C-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PC[6a]2Pt)(CF3)2(F)	C(CCFP)(F)3	F(CCCP)	C(PC[6a]2Pt)(CF3)2(F)	C(CCFP)(F)3	F(CCCP)	105.1470	3.680	2	105.1470	13.541	2	105.1470	13.541	2	105.6709	1.265	51	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCHH)(CF3)(F)	C(CCCF)(CF3)(F)2	F(CC3)	C(CCFF)(CCHH)(CF3)(F)	C(CCCF)(CF3)(F)2	F(CC3)	105.3100	0.000	1	105.3100	0.000	1	106.9968	5.801	5	108.1386	7.402	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CF3)2(F)	C(CCCF)(CCFF)(F)2	F(CC3)	C(CCFF)(CF3)2(F)	C(CCCF)(CCFF)(F)2	F(CC3)	107.4185	2.559	4	107.4185	6.550	4	106.9968	5.801	5	108.1386	7.402	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCFF)(CCHH)(CF3)(F)	C(CRhHH)(CCCF)(H)2	F(CC3)	C(CCFF)(CCHH)(CF3)(F)	C(CRhHH)(CCCF)(H)2	F(CC3)	110.6760	0.000	1	110.6760	0.000	1	109.0480	5.301	2	108.1386	7.402	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:F-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CF3)2(F)	C(CIrHH)(CCCF)(H)2	F(CC3)	C(CCHH)(CF3)2(F)	C(CIrHH)(CCCF)(H)2	F(CC3)	107.4200	0.000	1	107.4200	0.000	1	109.0480	5.301	2	108.1386	7.402	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:F-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(CF3)2(F)	C(C[5]C[5,6a]C[5]C)(CCCF)(H)2	F(CC3)	C(CC[5]HH)(CF3)2(F)	C(C[5]C[5,6a]C[5]C)(CCCF)(H)2	F(CC3)	112.0290	0.000	1	112.0290	0.000	1	112.0290	0.000	1	108.1386	7.402	8	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:4:2:1:	4:	C-4:C-4:C-4:F-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(CH3)2(F)	C(CC[6a]HN)(CCCF)(OH)(H)	F(CC3)	C(CCHO)(CH3)2(F)	C(CC[6a]HN)(CCCF)(OH)(H)	F(CC3)	104.5760	0.000	2	104.5760	0.000	2	104.5760	0.000	2	104.5760	0.000	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:4:4:1:	4:4:4:1:	4:	C-4:C-4:C-4:F-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(CH3)2(F)	C(CCCF)(CCHH)2(H)	F(CC3)	C(CCCH)(CH3)2(F)	C(CCCF)(CCHH)2(H)	F(CC3)	105.2040	0.000	1	105.2040	0.000	1	105.2040	0.000	1	105.2040	0.000	1	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	4:6:1:1:	3:4:1:1:	4:	C-4:S-6:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C-4:	C(CC[6a]FF)(SF5)(F)2	C(C[6a]C[6a]2)(CFFS)(F)2	F(CCFS)	C(CC[6a]FF)(SF5)(F)2	C(C[6a]C[6a]2)(CFFS)(F)2	F(CCFS)	108.3060	0.594	2	108.3060	0.353	2	108.3060	0.353	2	108.3060	0.353	2	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	6:4:1:1:	4:1:1:1:	4:	P-6:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PCCF3)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PCCF3)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	105.0833	0.197	3	105.0833	0.039	3	104.9744	0.112	10	104.9744	0.112	10	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	6:4:1:1:	4:1:1:1:	4:	P-6:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PCF4)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PCF4)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	105.0695	0.470	4	105.0695	0.221	4	104.9744	0.112	10	104.9744	0.112	10	110.0916	6.187	11643	110.0916	6.187	11643
490	490	830	0:SP3_SP-NON_SP3	C	C	F	6:4:1:1:	4:1:1:1:	4:	P-6:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C-4:	C(PC[5]F4)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	C(PC[5]F4)(CF3)(F)2	C(CFFP)(F)3	F(CCFP)	104.7387	0.117	3	104.7387	0.014	3	104.9744	0.112	10	104.9744	0.112	10	110.0916	6.187	11643	110.0916	6.187	11643