490	818	952	0:SP3_SP2_SP3	C	C[5]	S	3:4:1:1:	4:3:4:	3:4:1:1:	C[5]-3:S-4:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5,5]N[5])(SC[6a]OO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CHHS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]N[5])(SC[6a]OO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CHHS){1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(CC[5]HH)(O)2	113.5000	0.000	1	113.5000	0.000	1	113.5000	0.000	1	111.7540	6.097	2	111.3780	3.473	3	111.3780	3.473	3
490	818	952	0:SP3_SP2_SP3	C	C[5]	S	3:4:1:1:	4:3:4:	3:4:1:1:	C[5]-3:S-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5]2)(SC[6a]OO)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]H)(CHHS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2)(SC[6a]OO)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]H)(CHHS){2|C<3>}	S(C[6a]C[6a]2)(CC[5]HH)(O)2	110.0080	0.000	1	110.0080	0.000	1	110.0080	0.000	1	111.7540	6.097	2	111.3780	3.473	3	111.3780	3.473	3
490	818	952	0:SP3_SP2_SP3	C	C[5]	S	3:4:4:1:	3:3:4:	3:4:1:1:	C[5]-3:S-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5]N[5])(SC[6a]OO)(CCHH)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHS)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5]N[5])(SC[6a]OO)(CCHH)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHS){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(CC[5]CH)(O)2	110.6260	0.000	1	110.6260	0.000	1	110.6260	0.000	1	110.6260	0.000	1	111.3780	3.473	3	111.3780	3.473	3
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	2:2:4:	3:4:1:	C[5]-3:N-3:H-1:H-1:	C[5]-2:O[5]-2:C-4:	C[6]-3:C-4:H-1:	C(C[5]C[5]O[5])(NC[6]H)(H)2	C[5](C[5]C[5])(O[5]C[5])(CHHN)	N(C[6]C[5a,6]N[6])(CC[5]HH)(H)	C(C[5]C[5]O[5])(NC[6]H)(H)2	C[5](C[5]C[5])(O[5]C[5])(CHHN){2|H<1>}	N(C[6]C[5a,6]N[6])(CC[5]HH)(H)	111.0750	0.000	1	111.0750	0.000	1	111.0750	0.000	1	111.3885	0.197	2	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	2:2:4:	3:4:1:	C[5]-3:N-3:H-1:H-1:	C[5]-2:O[5]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5]O[5])(NC[6a]H)(H)2	C[5](C[5]C[5])(O[5]C[5])(CHHN)	N(C[6a]C[5,6a]N[6a])(CC[5]HH)(H)	C(C[5]C[5]O[5])(NC[6a]H)(H)2	C[5](C[5]C[5])(O[5]C[5])(CHHN){2|H<1>}	N(C[6a]C[5,6a]N[6a])(CC[5]HH)(H)	111.7020	0.000	1	111.7020	0.000	1	111.7020	0.000	1	111.3885	0.197	2	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	2:2:4:	4:3:1:	C[5]-3:N-3:H-1:H-1:	C[5]-2:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5])(NCH)(H)2	C[5](C[5]C[5])(O[5]C[5])(CHHN)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]O[5])(NCH)(H)2	C[5](C[5]C[5])(O[5]C[5])(CHHN){2|H<1>}	N(CC[5]HH)(CC[6a]O)(H)	113.1620	0.000	1	113.1620	0.000	1	113.1620	0.000	1	113.1620	0.000	1	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	2:2:4:	4:4:3:	C[5]-3:N-3:H-1:H-1:	N[5]-2:N[5]-2:C-4:	C-4:C-4:N-3:	C(C[5]N[5]2)(NCN)(H)2	C[5](N[5]N[5])2(CHHN)	N(CC[5]HH)2(NOO)	C(C[5]N[5]2)(NCN)(H)2	C[5](N[5]N[5])2(CHHN)	N(CC[5]HH)2(NOO)	112.9935	0.275	2	112.9935	0.076	2	112.9935	0.076	2	112.9935	0.076	2	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5]N[5]2)(NC[6a]H)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(CHHN)	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]N[5]2)(NC[6a]H)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(CHHN){1|H<1>,1|S<1>}	N(C[6a]C[6a]2)(CC[5]HH)(H)	110.6740	0.000	1	110.6740	0.000	1	110.6740	0.000	1	110.6740	0.000	1	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]N[5]2)(NCH)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(CHHN)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]N[5]2)(NCH)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(CHHN){1|H<1>,1|S<1>}	N(CC[5]HH)(CC[6a]O)(H)	111.8115	1.272	2	111.8115	1.618	2	111.8115	1.618	2	111.8115	1.618	2	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:3:4:	3:4:1:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C[6a]-3:C-4:H-1:	C(C[5]N[5]2)(NC[6a]H)(H)2	C[5](N[5]C[5,6a]H)2(CHHN)	N(C[6a]N[6a]2)(CC[5]HH)(H)	C(C[5]N[5]2)(NC[6a]H)(H)2	C[5](N[5]C[5,6a]H)2(CHHN){2|C<3>}	N(C[6a]N[6a]2)(CC[5]HH)(H)	113.8490	0.000	1	113.8490	0.000	1	113.8490	0.000	1	113.8490	0.000	1	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:3:4:	3:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C[6a]-3:C-4:C-4:	C(C[5]N[5]2)(NC[6a]C)(H)2	C[5](N[5]C[5,6a]Ag)(N[5]C[5,6a]C)(CHHN)	N(C[6a]C[6a]2)(CC[5]HH)2	C(C[5]N[5]2)(NC[6a]C)(H)2	C[5](N[5]C[5,6a]Ag)(N[5]C[5,6a]C)(CHHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5]HH)2	112.6635	2.577	4	112.6635	6.639	4	113.1010	3.981	9	113.1010	3.981	9	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:3:4:	3:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C[6a]-3:C-4:C-4:	C(C[5]N[5]2)(NC[6a]C)(H)2	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CC[5]HH)	C(C[5]N[5]2)(NC[6a]C)(H)2	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CHHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(CC[5]HH)	112.1820	0.000	1	112.1820	0.000	1	113.1010	3.981	9	113.1010	3.981	9	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:3:4:	3:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C[6a]-3:C-4:C-4:	C(C[5]N[5]2)(NC[6a]C)(H)2	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CHHN)	N(C[6a]C[6a]2)(CC[5]HH)2	C(C[5]N[5]2)(NC[6a]C)(H)2	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CHHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5]HH)2	113.0535	2.119	2	113.0535	4.491	2	113.1010	3.981	9	113.1010	3.981	9	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:3:4:	3:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C[6a]-3:C-4:C-4:	C(C[5]N[5]2)(NC[6a]C)(H)2	C[5](N[5]C[5]Zn)(N[5]C[5]H)(CHHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]HH)	C(C[5]N[5]2)(NC[6a]C)(H)2	C[5](N[5]C[5]Zn)(N[5]C[5]H)(CHHN){4|H<1>}	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]HH)	114.4830	1.416	2	114.4830	2.004	2	113.1010	3.981	9	113.1010	3.981	9	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:3:4:	4:3:1:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5])(NCH)(H)2	C[5](C[5]N[5]H)(N[5]N[5]C)(CHHN)	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]N[5])(NCH)(H)2	C[5](C[5]N[5]H)(N[5]N[5]C)(CHHN){1|C<3>}	N(CC[5]HH)(CC[5]O)(H)	111.2360	0.000	1	111.2360	0.000	1	111.2360	0.000	1	111.9838	0.588	8	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:3:4:	4:3:1:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-3:H-1:	C(C[5]N[5]2)(NCH)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CHHN)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]N[5]2)(NCH)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CHHN){2|C<3>}	N(CC[5]HH)(CC[6a]O)(H)	112.3715	0.466	4	112.3715	0.217	4	112.0906	0.579	7	111.9838	0.588	8	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:3:4:	4:3:1:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-3:H-1:	C(C[5]N[5]2)(NCH)(H)2	C[5](N[5]C[5,6a]H)2(CHHN)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]N[5]2)(NCH)(H)2	C[5](N[5]C[5,6a]H)2(CHHN){2|C<3>}	N(CC[5]HH)(CC[6a]O)(H)	111.8040	1.428	2	111.8040	2.040	2	112.0906	0.579	7	111.9838	0.588	8	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:3:4:	4:3:1:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-3:H-1:	C(C[5]N[5]2)(NCH)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(CHHN)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]N[5]2)(NCH)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(CHHN){2|H<1>}	N(CC[5]HH)(CC[6a]O)(H)	111.5400	0.000	1	111.5400	0.000	1	112.0906	0.579	7	111.9838	0.588	8	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:3:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:C-3:	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CHHN)	N(CC[5]HH)2(CHO)	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CHHN){2|H<1>}	N(CC[5]HH)2(CHO)	111.8460	0.221	2	111.8460	0.049	2	111.8460	0.049	2	111.8460	0.049	2	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:S-4:	C(C[5]N[5]2)(NCS)(H)2	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]C)(CHHN)	N(CC[5]HH)2(SCOO)	C(C[5]N[5]2)(NCS)(H)2	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]C)(CHHN){2|C<3>}	N(CC[5]HH)2(SCOO)	112.9955	0.551	2	112.9955	0.303	2	112.9955	0.303	2	112.9955	0.303	2	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	3:4:4:	4:4:1:	C[5]-3:N-3:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:	S-4:C-4:H-1:	C(C[5]C[5,6]C[5])(NHS)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CC)(CHHN)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5,6]C[5])(NHS)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CC)(CHHN){2|C<4>,3|H<1>}	N(SC[6a]OO)(CC[5]HH)(H)	110.3940	0.000	1	110.3940	0.000	1	110.3940	0.000	1	110.3940	0.000	1	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	4:3:4:	3:3:4:	C[5]-3:N-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2)(NC[6a]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CHHN)	N(C[6a]C[6a]2)2(CC[5]HH)	C(C[5]C[5]2)(NC[6a]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CHHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)2(CC[5]HH)	114.9970	0.000	1	114.9970	0.000	1	114.9970	0.000	1	114.9970	0.000	1	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2)(NCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CHHN)	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2)(NCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CHHN){2|C<4>,2|H<1>}	N(CC[5]HH)(COO)(H)	110.0555	0.247	2	110.0555	0.061	2	110.0555	0.061	2	110.0555	0.061	2	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:3:1:	2:2:4:	4:1:1:	C[5]-3:N-3:N-3:F-1:	N[5]-2:N[5]-2:C-4:	C-4:O-1:O-1:	C(C[5]N[5]2)(NOO)2(F)	C[5](N[5]N[5])2(CFNN)	N(CC[5]FN)(O)2	C(C[5]N[5]2)(NOO)2(F)	C[5](N[5]N[5])2(CFNN)	N(CC[5]FN)(O)2	112.6210	1.417	6	112.6210	2.007	6	112.6210	2.007	6	112.6210	2.007	6	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:3:1:	3:3:4:	3:4:1:	C[5]-3:N-3:C-3:H-1:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	C[5](C[5]C[5]N)(C[5]C[5]O)(CCHN)	N(C[6a]C[6a]2)(CC[5]CH)(H)	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	C[5](C[5]C[5]N)(C[5]C[5]O)(CCHN){4|H<1>}	N(C[6a]C[6a]2)(CC[5]CH)(H)	111.8620	0.000	1	111.8620	0.000	1	111.8620	0.000	1	111.8620	0.000	1	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:3:1:	4:3:4:	4:3:3:	C[5a]-3:C[5]-3:N-3:H-1:	C[5]-4:C[5]-3:C-4:	C-4:C-3:N-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(NCN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[5a]HN)	N(CC[5a]C[5]H)(COO)(NCH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(NCN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[5a]HN){4|H<1>}	N(CC[5a]C[5]H)(COO)(NCH)	111.3020	0.000	1	111.3020	0.000	1	111.3020	0.000	1	111.3020	0.000	1	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:3:3:	2:2:4:	4:1:1:	C[5]-3:C-3:N-3:N-3:	N[5]-2:N[5]-2:C-4:	C-4:O-1:O-1:	C(C[5]N[5]2)(CNN)(NOO)2	C[5](N[5]N[5])2(CCNN)	N(CC[5]CN)(O)2	C(C[5]N[5]2)(CNN)(NOO)2	C[5](N[5]N[5])2(CCNN)	N(CC[5]CN)(O)2	108.2080	2.502	2	108.2080	6.259	2	108.2080	6.259	2	111.2289	5.638	8	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:3:3:	2:2:4:	4:1:1:	C[5]-3:N-3:N-3:N-3:	N[5]-2:N[5]-2:C-4:	C-4:O-1:O-1:	C(C[5]N[5]2)(NOO)3	C[5](N[5]C[5])(N[5]N[5])(CN3)	N(CC[5]NN)(O)2	C(C[5]N[5]2)(NOO)3	C[5](N[5]C[5])(N[5]N[5])(CN3){1|N<2>}	N(CC[5]NN)(O)2	112.5147	1.220	3	112.5147	1.487	3	112.2358	1.775	6	111.2289	5.638	8	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:3:3:	2:2:4:	4:1:1:	C[5]-3:N-3:N-3:N-3:	N[5]-2:N[5]-2:C-4:	C-4:O-1:O-1:	C(C[5]N[5]2)(NOO)3	C[5](N[5]N[5])2(CN3)	N(CC[5]NN)(O)2	C(C[5]N[5]2)(NOO)3	C[5](N[5]N[5])2(CN3)	N(CC[5]NN)(O)2	111.9570	1.648	3	111.9570	2.716	3	112.2358	1.775	6	111.2289	5.638	8	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:3:3:	3:2:4:	4:1:1:	C[5]-3:N-3:N-3:N-3:	N[5]-3:N[5]-2:C-4:	C-4:O-1:O-1:	C(C[5]N[5]2)(NOO)3	C[5](N[5]C[5,6]N)(N[5]C[5,6])(CN3)	N(CC[5]NN)(O)2	C(C[5]N[5]2)(NOO)3	C[5](N[5]C[5,6]N)(N[5]C[5,6])(CN3){2|C<4>,2|H<1>}	N(CC[5]NN)(O)2	110.9773	2.351	6	110.9773	5.527	6	110.9893	6.270	15	110.9893	6.270	15	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:3:3:	3:2:4:	4:1:1:	C[5]-3:N-3:N-3:N-3:	N[5]-3:N[5]-2:C-4:	C-4:O-1:O-1:	C(C[5]N[5]2)(NOO)3	C[5](N[5]C[5]N)(N[5]C[5])(CN3)	N(CC[5]NN)(O)2	C(C[5]N[5]2)(NOO)3	C[5](N[5]C[5]N)(N[5]C[5])(CN3){1|C<4>,3|H<1>}	N(CC[5]NN)(O)2	110.9590	2.637	6	110.9973	7.518	9	110.9893	6.270	15	110.9893	6.270	15	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:3:3:3:	3:2:4:	4:1:1:	C[5]-3:N-3:N-3:N-3:	N[5]-3:N[5]-2:C-4:	C-4:O-1:O-1:	C(C[5]N[5]2)(NOO)3	C[5](N[5]C[5]N)(N[5]C[5])(CN3)	N(CC[5]NN)(O)2	C(C[5]N[5]2)(NOO)3	C[5](N[5]C[5]N)(N[5]C[5])(CN3){2|H<1>,2|O<2>}	N(CC[5]NN)(O)2	111.0740	3.561	3	110.9973	7.518	9	110.9893	6.270	15	110.9893	6.270	15	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:4:3:1:	2:2:4:	4:3:1:	C[5]-3:C-4:N-3:H-1:	N[5]-2:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C[5](N[5]C[5])(O[5]C[5])(CCHN)	N(CC[5]CH)(CC[5]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C[5](N[5]C[5])(O[5]C[5])(CCHN){1|C<3>,1|C<4>,2|H<1>}	N(CC[5]CH)(CC[5]O)(H)	109.6057	0.109	3	109.6057	0.012	3	109.5029	0.575	9	109.4573	0.531	10	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:4:3:1:	2:2:4:	4:3:1:	C[5]-3:C-4:N-3:H-1:	N[5]-2:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C[5](N[5]C[5])(O[5]C[5])(CCHN)	N(CC[5]CH)(CC[5a]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C[5](N[5]C[5])(O[5]C[5])(CCHN){1|C<3>,1|C<4>,2|H<1>}	N(CC[5]CH)(CC[5a]O)(H)	109.0667	1.089	3	109.0667	1.187	3	109.5029	0.575	9	109.4573	0.531	10	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:4:3:1:	2:2:4:	4:3:1:	C[5]-3:C-4:N-3:H-1:	N[5]-2:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C[5](N[5]N[5])(O[5]C[5])(CCHN)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C[5](N[5]N[5])(O[5]C[5])(CCHN){1|H<1>,1|S<1>}	N(CC[5]CH)(CC[6a]O)(H)	109.8930	0.000	1	109.8930	0.000	1	109.5029	0.575	9	109.4573	0.531	10	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:4:3:1:	2:2:4:	4:3:1:	C[5]-3:C-4:N-3:H-1:	N[5]-2:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]N[5]O[5])(CCHH)(NCH)(H)	C[5](N[5]N[5])(O[5]C[5])(CCHN)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]N[5]O[5])(CCHH)(NCH)(H)	C[5](N[5]N[5])(O[5]C[5])(CCHN){1|H<1>,1|S<1>}	N(CC[5]CH)(CC[6a]O)(H)	109.0150	0.000	1	109.0150	0.000	1	109.5029	0.575	9	109.4573	0.531	10	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:4:3:1:	2:2:4:	4:3:1:	C[5]-3:C-4:N-3:H-1:	N[5]-2:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]N[5]O[5])(CC[6]HH)(NCH)(H)	C[5](N[5]C[5])(O[5]C[5])(CCHN)	N(CC[5]CH)(CC[5a]O)(H)	C(C[5]N[5]O[5])(CC[6]HH)(NCH)(H)	C[5](N[5]C[5])(O[5]C[5])(CCHN){1|C<3>,1|C<4>,2|H<1>}	N(CC[5]CH)(CC[5a]O)(H)	110.6010	0.000	1	110.6010	0.000	1	109.5029	0.575	9	109.4573	0.531	10	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:4:3:1:	2:2:4:	4:3:1:	C[5]-3:C[6]-4:N-3:H-1:	N[5]-2:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]N[5]O[5])(C[6]C[6]2H)(NCH)(H)	C[5](N[5]C[5])(O[5]C[5])(CC[6]HN)	N(CC[5]C[6]H)(CC[5a]O)(H)	C(C[5]N[5]O[5])(C[6]C[6]2H)(NCH)(H)	C[5](N[5]C[5])(O[5]C[5])(CC[6]HN){1|C<3>,1|C<4>,2|H<1>}	N(CC[5]C[6]H)(CC[5a]O)(H)	109.0470	0.000	1	109.0470	0.000	1	109.0470	0.000	1	109.4573	0.531	10	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP2	C	C[5]	N	3:4:3:1:	3:2:4:	4:4:1:	C[5]-3:C-4:N-3:H-1:	N[5]-3:O[5]-2:C-4:	C-4:P-4:H-1:	C(C[5]N[5]O[5])(CCCH)(NHP)(H)	C[5](N[5]C[5]Ir)(O[5]C[5])(CCHN)	N(CC[5]CH)(PIrCC)(H)	C(C[5]N[5]O[5])(CCCH)(NHP)(H)	C[5](N[5]C[5]Ir)(O[5]C[5])(CCHN){1|C<4>,3|H<1>}	N(CC[5]CH)(PIrCC)(H)	109.3110	0.000	1	109.3110	0.000	1	109.3110	0.000	1	109.3110	0.000	1	111.5326	3.999	76	111.5326	3.999	76
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	2:2:4:	4:4:3:	C[5]-3:N-3:H-1:H-1:	N[5]-2:N[5]-2:C-4:	C-4:C-4:N-3:	C(C[5]N[5]2)(NCN)(H)2	C[5](N[5]N[5])2(CHHN)	N(CC[5a]HH)(CC[5]HH)(NOO)	C(C[5]N[5]2)(NCN)(H)2	C[5](N[5]N[5])2(CHHN)	N(CC[5a]HH)(CC[5]HH)(NOO)	111.7730	0.000	1	111.7730	0.000	1	111.7730	0.000	1	111.7730	0.000	1	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	2:2:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-2:S[5]-2:C-4:	C-4:C-4:C-4:	C(C[5]N[5]S[5])(NCC)(H)2	C[5](N[5]C[5])(S[5]C[5])(CHHN)	N(CC[5]HH)(CH3)2	C(C[5]N[5]S[5])(NCC)(H)2	C[5](N[5]C[5])(S[5]C[5])(CHHN){1|C<3>,1|O<2>,2|H<1>}	N(CC[5]HH)(CH3)2	110.8120	0.000	1	110.8120	0.000	1	110.8120	0.000	1	110.8120	0.000	1	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C-4:C-4:C-4:	C(C[5]C[5]N[5])(NCC)(H)2	C[5](C[5]C[5]H)(N[5]C[5])(CHHN)	N(CC[5]HH)2(CH3)	C(C[5]C[5]N[5])(NCC)(H)2	C[5](C[5]C[5]H)(N[5]C[5])(CHHN){1|C<4>,1|H<1>}	N(CC[5]HH)2(CH3)	113.1810	0.354	4	113.1810	0.125	4	111.4659	6.459	7	111.4659	6.459	7	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C-4:C-4:C-4:	C(C[5]C[5]N[5])(NCC)(H)2	C[5](C[5]C[5]H)(N[5]C[5])(CHHN)	N(CC[5a]HH)(CC[5]HH)(CH3)	C(C[5]C[5]N[5])(NCC)(H)2	C[5](C[5]C[5]H)(N[5]C[5])(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)(CC[5]HH)(CH3)	111.8310	0.000	1	111.8310	0.000	1	111.4659	6.459	7	111.4659	6.459	7	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C-4:C-4:C-4:	C(C[5]C[5]N[5])(NCC)(H)2	C[5](C[5]C[5]H)(N[5]N[5])(CHHN)	N(CC[5]HH)(CCHH)2	C(C[5]C[5]N[5])(NCC)(H)2	C[5](C[5]C[5]H)(N[5]N[5])(CHHN){1|C<4>}	N(CC[5]HH)(CCHH)2	107.8530	0.610	2	107.8530	0.372	2	111.4659	6.459	7	111.4659	6.459	7	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	3:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C[6a]-3:C-4:C-4:	C(C[5]N[5]2)(NC[6a]C)(H)2	C[5](N[5]C[5,6a]Ag)(N[5]C[5,6a]C)(CHHN)	N(C[6a]C[6a]2)(CC[5]HH)2	C(C[5]N[5]2)(NC[6a]C)(H)2	C[5](N[5]C[5,6a]Ag)(N[5]C[5,6a]C)(CHHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5]HH)2	112.4050	2.197	4	112.4050	4.829	4	112.4050	4.829	4	112.4050	4.829	4	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:1:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:	S-4:C-4:H-1:	C(C[5]C[5]N[5])(NHS)(H)2	C[5](C[5]N[5]H)(N[5]N[5]C)(CHHN)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]N[5])(NHS)(H)2	C[5](C[5]N[5]H)(N[5]N[5]C)(CHHN){1|C<4>}	N(SC[6a]OO)(CC[5]HH)(H)	113.6780	0.000	1	113.6780	0.000	1	113.6780	0.000	1	111.8683	2.606	3	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:1:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:H-1:	C(C[5]N[5]2)(NCH)(H)2	C[5](N[5]C[5,6a]H)2(CHHN)	N(CC[5]HH)2(H)	C(C[5]N[5]2)(NCH)(H)2	C[5](N[5]C[5,6a]H)2(CHHN){2|C<3>}	N(CC[5]HH)2(H)	110.9635	0.548	2	110.9635	0.300	2	110.9635	0.300	2	111.8683	2.606	3	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	C-4:S-4:C-4:	C(C[5]C[5,6a]C[5])(NCS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CHHN)	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	C(C[5]C[5,6a]C[5])(NCS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CHHN){2|C<3>,2|H<1>}	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	112.0380	0.000	1	112.0380	0.000	1	112.0380	0.000	1	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:	S-4:C-4:C-4:	C(C[5]C[5,6a]C[5])(NCS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CHHN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,6a]C[5])(NCS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CHHN){1|C<4>,2|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]HH)(CCHH)	110.0690	0.000	1	110.0690	0.000	1	110.0690	0.000	1	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:	S-4:C-4:C-4:	C(C[5]C[5]2)(NCS)(H)2	C[5](C[5]C[5]C)2(CHHN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2)(NCS)(H)2	C[5](C[5]C[5]C)2(CHHN){1|C<4>,1|H<1>,1|O<1>}	N(SC[6a]OO)(CC[5]HH)(CCHH)	113.1840	0.000	1	113.1840	0.000	1	113.1840	0.000	1	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]As)(N[5]C[5,6a]C)(CHHN)	N(CC[5a]HH)2(CC[5]HH)	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]As)(N[5]C[5,6a]C)(CHHN){2|C<3>}	N(CC[5a]HH)2(CC[5]HH)	108.9445	0.322	2	108.9445	0.104	2	111.0843	4.994	45	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]P)(CHHN)	N(CC[5]HH)3	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]P)(CHHN){2|C<3>}	N(CC[5]HH)3	108.7317	0.532	3	108.7317	0.283	3	111.0843	4.994	45	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]C)(CHHN)	N(CC[6a]HH)(CC[5]HH)2	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]C)(CHHN){2|C<3>}	N(CC[6a]HH)(CC[5]HH)2	114.1850	3.110	2	114.1850	9.671	2	111.0843	4.994	45	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CHHN)	N(CC[5]HH)3	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CHHN){2|C<3>}	N(CC[5]HH)3	113.2567	2.520	6	113.2567	6.353	6	111.0843	4.994	45	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]Ge)(N[5]C[5,6a]C)(CHHN)	N(CC[5]HH)3	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]Ge)(N[5]C[5,6a]C)(CHHN){2|C<3>}	N(CC[5]HH)3	107.3757	2.224	3	107.3757	4.948	3	111.0843	4.994	45	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]Ge)(N[5]C[5,6a]C)(CHHN)	N(CC[5a]HH)2(CC[5]HH)	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]Ge)(N[5]C[5,6a]C)(CHHN){2|C<3>}	N(CC[5a]HH)2(CC[5]HH)	110.9620	0.000	1	110.9620	0.000	1	111.0843	4.994	45	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]H)2(CHHN)	N(CC[5]HH)2(CCHH)	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]H)2(CHHN){2|C<3>}	N(CC[5]HH)2(CCHH)	110.8895	1.348	8	110.8895	1.817	8	111.0843	4.994	45	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]H)2(CHHN)	N(CC[5]HH)3	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]H)2(CHHN){2|C<3>}	N(CC[5]HH)3	111.3408	0.892	12	111.3408	0.795	12	111.0843	4.994	45	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]H)2(CHHN)	N(CC[5a]HH)2(CC[5]HH)	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5,6a]H)2(CHHN){2|C<3>}	N(CC[5a]HH)2(CC[5]HH)	110.9348	0.999	4	110.9348	0.998	4	111.0843	4.994	45	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5]O)2(CHHN)	N(CC[5]HH)(CCHH)2	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5]O)2(CHHN){4|C<4>}	N(CC[5]HH)(CCHH)2	112.0620	4.974	2	112.0620	24.739	2	111.0843	4.994	45	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5]O)2(CHHN)	N(CC[6a]HH)(CC[5]HH)2	C(C[5]N[5]2)(NCC)(H)2	C[5](N[5]C[5]O)2(CHHN){4|C<4>}	N(CC[6a]HH)(CC[5]HH)2	111.3205	0.862	2	111.3205	0.743	2	111.0843	4.994	45	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C[6]-4:C-4:C-4:	C(C[5]N[5]2)(NC[6]C)(H)2	C[5](N[5]C[5,6a]H)2(CHHN)	N(C[6]C[6]2H)(CC[5a]HH)(CC[5]HH)	C(C[5]N[5]2)(NC[6]C)(H)2	C[5](N[5]C[5,6a]H)2(CHHN){2|C<3>}	N(C[6]C[6]2H)(CC[5a]HH)(CC[5]HH)	111.8950	0.000	1	111.8950	0.000	1	111.8950	0.000	1	111.1424	4.720	49	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:1:1:	3:4:4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C[5]-3:C[5]-4:C-4:	S-4:C-4:C-4:	C(C[5]C[5]2)(NCS)(H)2	C[5](C[5]C[6a]C[5])(C[5]O[5]HH)(CHHN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2)(NCS)(H)2	C[5](C[5]C[6a]C[5])(C[5]O[5]HH)(CHHN){1|O<1>,2|C<3>}	N(SC[6a]OO)(CC[5]HH)(CCHH)	112.9250	0.000	1	112.9250	0.000	1	112.9250	0.000	1	112.9250	0.000	1	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5]-3:C[6a]-3:N-3:H-1:	C[5,6a]-3:N[5]-3:C-4:	C-4:C-4:H-1:	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(NCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CC[6a]HN)	N(CC[6a]C[5]H)(CC[6a]HH)(H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(NCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CC[6a]HN){1|H<1>,4|C<3>}	N(CC[6a]C[5]H)(CC[6a]HH)(H)	110.8160	0.000	1	110.8160	0.000	1	110.8160	0.000	1	110.8160	0.000	1	111.3015	4.417	68	111.3015	4.417	68
490	818	956	0:SP3_SP2_SP3	C	C[5]	N	3:4:3:1:	2:2:4:	4:4:1:	C[5]-3:C-4:N-3:H-1:	N[5]-2:O[5]-2:C-4:	C-4:C-4:H-1:	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C[5](N[5]C[5,6])(O[5]C[5,6])(CCHN)	N(CC[6a]HH)(CC[5]CH)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C[5](N[5]C[5,6])(O[5]C[5,6])(CCHN){1|C<3>,1|C<4>,1|N<2>}	N(CC[6a]HH)(CC[5]CH)(H)	110.7140	0.000	1	110.7140	0.000	1	110.7140	0.000	1	110.7140	0.000	1	111.3015	4.417	68	111.3015	4.417	68
490	818	983	0:SP3_SP1_SP2	C	C[5]	C	3:2:1:1:	3:3:4:	4:2:	C[5]-3:C-2:H-1:H-1:	C[5]-3:C[5]-3:C-4:	C-4:C-2:	C(C[5]C[5]2)(CC)(H)2	C[5](C[5]C[5]O)2(CCHH)	C(CC[5]HH)(CC[6a])	C(C[5]C[5]2)(CC)(H)2	C[5](C[5]C[5]O)2(CCHH){4|H<1>}	C(CC[5]HH)(CC[6a])	112.6380	0.000	1	112.6380	0.000	1	112.6380	0.000	1	112.6380	0.000	1	111.7438	4.780	4	111.7438	4.780	4
490	818	983	0:SP3_SP1_SP2	C	C[5]	C	3:2:1:1:	4:2:4:	4:1:	C[5]-3:C-2:H-1:H-1:	C[5]-4:O[5]-2:C-4:	C-4:N-1:	C(C[5]C[5]O[5])(CN)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)	C(CC[5]HH)(N)	C(C[5]C[5]O[5])(CN)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH){1|C<3>,1|H<1>}	C(CC[5]HH)(N)	111.2000	0.000	1	111.2000	0.000	1	111.2000	0.000	1	111.2000	0.000	1	111.7438	4.780	4	111.7438	4.780	4
490	818	983	0:SP3_SP1_SP2	C	C[5]	C	3:2:1:1:	4:3:4:	4:2:	C[5]-3:C-2:H-1:H-1:	C[5,3x6]-4:C[5]-3:C-4:	C-4:C-2:	C(C[5]C[5,3x6]C[5])(CC)(H)2	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]H)(CCHH)	C(CC[5]HH)(CC)	C(C[5]C[5,3x6]C[5])(CC)(H)2	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]H)(CCHH){1|C<4>,1|O<1>,2|C<3>,2|H<1>,2|O<2>}	C(CC[5]HH)(CC)	114.1360	0.000	1	114.1360	0.000	1	114.1360	0.000	1	114.1360	0.000	1	111.7438	4.780	4	111.7438	4.780	4
490	818	983	0:SP3_SP1_SP2	C	C[5]	C	3:3:3:2:	3:3:4:	4:2:	C[6a]-3:C[6a]-3:C[5]-3:C-2:	N[5]-3:N[5]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)2(C[5]N[5]2)(CC)	C[5](N[5]C[5]C)2(CC[6a]2C)	C(CC[6a]2C[5])(CW)	C(C[6a]C[6a]2)2(C[5]N[5]2)(CC)	C[5](N[5]C[5]C)2(CC[6a]2C){2|H<1>}	C(CC[6a]2C[5])(CW)	109.0010	0.000	1	109.0010	0.000	1	109.0010	0.000	1	109.0010	0.000	1	111.7438	4.780	4	111.7438	4.780	4
490	818	984	0:SP3_SP-NON_SP2	C	C[5]	Ga	3:4:1:1:	3:3:4:	4:4:1:1:	C[5]-3:Ga-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C-4:C-4:Cl-1:Cl-1:	C(C[5]N[5]2)(GaCl2C)(H)2	C[5](N[5]C[5]C)2(CGaHH)	Ga(CC[5]HH)2(Cl)2	C(C[5]N[5]2)(GaCl2C)(H)2	C[5](N[5]C[5]C)2(CGaHH){2|H<1>}	Ga(CC[5]HH)2(Cl)2	111.1960	0.000	1	111.1960	0.000	1	111.1960	0.000	1	111.1960	0.000	1	111.1960	0.000	1	111.1960	0.000	1
490	818	992	0:SP3_SP2_SP3	C	C[5]	P	3:3:4:1:	3:3:4:	4:4:4:4:	C[6a]-3:C[5]-3:P-4:H-1:	C[5]-3:C[5]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(PC3)(H)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(CC[6a]HP)	P(CC[6a]C[5]H)(CCHH)3	C(C[6a]C[6a]2)(C[5]C[5]2)(PC3)(H)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(CC[6a]HP){2|C<3>}	P(CC[6a]C[5]H)(CCHH)3	114.3780	0.000	1	114.3780	0.000	1	114.3780	0.000	1	114.3780	0.000	1	113.3993	3.005	9	113.3993	3.005	9
490	818	992	0:SP3_SP2_SP3	C	C[5]	P	3:4:1:1:	3:2:4:	3:3:4:2:	C[5]-3:P-4:H-1:H-1:	C[5]-3:N[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:N-2:	C(C[5]C[5]N[5])(PC[6a]2N)(H)2	C[5](C[5]C[5]H)(N[5]C[5])(CHHP)	P(C[6a]C[6a]2)2(CC[5]HH)(NSi)	C(C[5]C[5]N[5])(PC[6a]2N)(H)2	C[5](C[5]C[5]H)(N[5]C[5])(CHHP){1|C<4>,1|H<1>}	P(C[6a]C[6a]2)2(CC[5]HH)(NSi)	112.5900	0.000	1	112.5900	0.000	1	112.5900	0.000	1	112.5790	0.781	3	113.3993	3.005	9	113.3993	3.005	9
490	818	992	0:SP3_SP2_SP3	C	C[5]	P	3:4:1:1:	3:2:4:	3:3:4:2:	C[5]-3:P-4:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:O-2:	C(C[5]N[5]O[5])(PC[6a]2O)(H)2	C[5](N[5]C[5]Co)(O[5]C[5])(CHHP)	P(C[6a]C[6a]2)2(CC[5]HH)(OCo)	C(C[5]N[5]O[5])(PC[6a]2O)(H)2	C[5](N[5]C[5]Co)(O[5]C[5])(CHHP){2|C<4>,2|H<1>}	P(C[6a]C[6a]2)2(CC[5]HH)(OCo)	111.6900	0.000	1	111.6900	0.000	1	112.5735	1.561	2	112.5790	0.781	3	113.3993	3.005	9	113.3993	3.005	9
490	818	992	0:SP3_SP2_SP3	C	C[5]	P	3:4:1:1:	3:2:4:	3:3:4:2:	C[5]-3:P-4:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:O-2:	C(C[5]N[5]O[5])(PC[6a]2O)(H)2	C[5](N[5]C[5]Ni)(O[5]C[5])(CHHP)	P(C[6a]C[6a]2)2(CC[5]HH)(ONi)	C(C[5]N[5]O[5])(PC[6a]2O)(H)2	C[5](N[5]C[5]Ni)(O[5]C[5])(CHHP){4|H<1>}	P(C[6a]C[6a]2)2(CC[5]HH)(ONi)	113.4570	0.000	1	113.4570	0.000	1	112.5735	1.561	2	112.5790	0.781	3	113.3993	3.005	9	113.3993	3.005	9
490	818	992	0:SP3_SP2_SP3	C	C[5]	P	3:4:1:1:	3:2:4:	3:3:4:4:	C[5]-3:P-4:H-1:H-1:	N[5]-3:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:C-4:	C(C[5]N[5]O[5])(PC[6a]2C)(H)2	C[5](N[5]C[5]Zn)(O[5]C[5])(CHHP)	P(C[6a]C[6a]2)2(CC[5]HH)(CH3)	C(C[5]N[5]O[5])(PC[6a]2C)(H)2	C[5](N[5]C[5]Zn)(O[5]C[5])(CHHP){4|H<1>}	P(C[6a]C[6a]2)2(CC[5]HH)(CH3)	110.2610	0.000	1	110.2610	0.000	1	110.2610	0.000	1	112.5735	10.695	2	113.3993	3.005	9	113.3993	3.005	9
490	818	992	0:SP3_SP2_SP3	C	C[5]	P	3:4:1:1:	3:2:4:	3:3:4:4:	C[5]-3:P-4:H-1:H-1:	N[5]-3:S[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:C-4:	C(C[5]N[5]S[5])(PC[6a]2C)(H)2	C[5](N[5]C[5]Zn)(S[5]C[5])(CHHP)	P(C[6a]C[6a]2)2(CC[5]HH)(CH3)	C(C[5]N[5]S[5])(PC[6a]2C)(H)2	C[5](N[5]C[5]Zn)(S[5]C[5])(CHHP){4|H<1>}	P(C[6a]C[6a]2)2(CC[5]HH)(CH3)	114.8860	0.000	1	114.8860	0.000	1	114.8860	0.000	1	112.5735	10.695	2	113.3993	3.005	9	113.3993	3.005	9
490	818	992	0:SP3_SP2_SP3	C	C[5]	P	3:4:1:1:	3:3:4:	4:2:2:1:	C[5]-3:P-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:	C-4:O-2:O-2:O-1:	C(C[5]C[5]N[5])(PO3)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(CHHP)	P(CC[5]HH)(OC)2(O)	C(C[5]C[5]N[5])(PO3)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(CHHP){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	P(CC[5]HH)(OC)2(O)	113.3560	0.000	1	113.3560	0.000	1	113.3560	0.000	1	113.3560	0.000	1	113.3993	3.005	9	113.3993	3.005	9
490	818	992	0:SP3_SP2_SP3	C	C[5]	P	3:4:4:1:	3:3:4:	3:3:4:1:	C[5]-3:P-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:S-1:	C(C[5]C[5]2)(PC[6a]2S)(CCHH)(H)	C[5](C[5]C[5,6a]O)2(CCHP)	P(C[6a]C[6a]2)2(CC[5]CH)(S)	C(C[5]C[5]2)(PC[6a]2S)(CCHH)(H)	C[5](C[5]C[5,6a]O)2(CCHP){2|C<3>}	P(C[6a]C[6a]2)2(CC[5]CH)(S)	114.9880	1.546	2	114.9880	2.389	2	114.9880	2.389	2	114.9880	2.389	2	113.3993	3.005	9	113.3993	3.005	9
490	818	999	0:SP3_SP2_SP3	C	C[5]	N[5]	4:3:1:1:	3:3:4:	4:4:4:1:	N[5]-4:C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(C[5]N[5]2)(H)2	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CN[5]HH)	N[5](C[5]C[5]HH)2(CC[5]HH)(H)	C(N[5]C[5]2H)(C[5]N[5]2)(H)2	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CN[5]HH){2|C<3>}	N[5](C[5]C[5]HH)2(CC[5]HH)(H){4|H<1>}	112.5495	3.516	2	112.5495	12.365	2	112.5495	12.365	2	112.5495	12.365	2	112.5495	12.365	2	112.5495	12.365	2
490	826	951	0:SP3_SP-NON_SP3	C	As[6]	H	4:1:1:1:	4:4:4:4:	4:	As[6]-4:H-1:H-1:H-1:	Ga[6]-4:C[6]-4:C-4:C-4:	C-4:	C(As[6]Ga[6]C[6]C)(H)3	As[6](Ga[6]As[6]Cl2)(C[6]C[6]HH)(CH3)2	H(CAs[6]HH)	C(As[6]Ga[6]C[6]C)(H)3	As[6](Ga[6]As[6]Cl2)(C[6]C[6]HH)(CH3)2{5|C<4>}	H(CAs[6]HH)	109.4605	0.063	8	109.4605	0.004	8	109.4605	0.004	8	109.4605	0.004	8	109.4605	0.004	8	109.4605	0.004	8
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	1:1:1:1:	4:	4:	F-1:F-1:F-1:O-1:	C-4:	C-4:	C(F)3(O)	F(CFFO)	F(CFFO)	C(F)3(O)	F(CFFO)	F(CFFO)	107.5302	8.661	6	107.5302	75.008	6	107.5302	75.008	6	107.5302	75.008	6	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	C-2:F-1:F-1:F-1:	C-4:	C-4:	C(CC)(F)3	F(CCFF)	F(CCFF)	C(CC)(F)3	F(CCFF)	F(CCFF)	106.0460	0.800	3	106.0460	0.640	3	106.0460	0.640	3	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	I-2:F-1:F-1:F-1:	C-4:	C-4:	C(IC[6a])(F)3	F(CFFI)	F(CFFI)	C(IC[6a])(F)3	F(CFFI)	F(CFFI)	108.5345	0.789	18	108.5345	0.622	18	108.5345	0.622	18	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	N-2:F-1:F-1:H-1:	C-4:	C-4:	C(NC)(F)2(H)	F(CFHN)	F(CFHN)	C(NC)(F)2(H)	F(CFHN)	F(CFHN)	105.5830	0.000	1	105.5830	0.000	1	105.5830	0.000	1	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	O-2:F-1:F-1:F-1:	C-4:	C-4:	C(OAg)(F)3	F(CFFO)	F(CFFO)	C(OAg)(F)3	F(CFFO)	F(CFFO)	102.5302	3.777	3	102.5302	14.264	3	106.9357	5.016	245	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	O-2:F-1:F-1:F-1:	C-4:	C-4:	C(OC)(F)3	F(CFFO)	F(CFFO)	C(OC)(F)3	F(CFFO)	F(CFFO)	105.7107	1.391	9	105.7107	1.935	9	106.9357	5.016	245	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	O-2:F-1:F-1:F-1:	C-4:	C-4:	C(OC[6])(F)3	F(CFFO)	F(CFFO)	C(OC[6])(F)3	F(CFFO)	F(CFFO)	107.2373	1.298	15	107.2373	1.686	15	106.9357	5.016	245	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	O-2:F-1:F-1:F-1:	C-4:	C-4:	C(OC[6a])(F)3	F(CFFO)	F(CFFO)	C(OC[6a])(F)3	F(CFFO)	F(CFFO)	107.0261	2.232	218	107.0261	4.983	218	106.9357	5.016	245	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	O-2:F-1:F-1:H-1:	C-4:	C-4:	C(OC[6a])(F)2(H)	F(CFHO)	F(CFHO)	C(OC[6a])(F)2(H)	F(CFHO)	F(CFHO)	105.1992	1.517	9	105.1992	2.300	9	105.1992	2.300	9	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	S-2:F-1:F-1:F-1:	C-4:	C-4:	C(SC)(F)3	F(CFFS)	F(CFFS)	C(SC)(F)3	F(CFFS)	F(CFFS)	106.4123	1.600	51	106.4123	2.559	51	106.7025	2.207	220	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	S-2:F-1:F-1:F-1:	C-4:	C-4:	C(SC[5])(F)3	F(CFFS)	F(CFFS)	C(SC[5])(F)3	F(CFFS)	F(CFFS)	106.3875	2.088	29	106.3875	4.360	29	106.7025	2.207	220	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	S-2:F-1:F-1:F-1:	C-4:	C-4:	C(SC[5a])(F)3	F(CFFS)	F(CFFS)	C(SC[5a])(F)3	F(CFFS)	F(CFFS)	106.6552	1.256	6	106.6552	1.577	6	106.7025	2.207	220	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	S-2:F-1:F-1:F-1:	C-4:	C-4:	C(SC[6])(F)3	F(CFFS)	F(CFFS)	C(SC[6])(F)3	F(CFFS)	F(CFFS)	106.6374	1.272	21	106.6374	1.617	21	106.7025	2.207	220	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	S-2:F-1:F-1:F-1:	C-4:	C-4:	C(SC[6a])(F)3	F(CFFS)	F(CFFS)	C(SC[6a])(F)3	F(CFFS)	F(CFFS)	106.7577	1.220	87	106.7577	1.488	87	106.7025	2.207	220	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	S-2:F-1:F-1:F-1:	C-4:	C-4:	C(SN)(F)3	F(CFFS)	F(CFFS)	C(SN)(F)3	F(CFFS)	F(CFFS)	107.7890	1.563	6	107.7890	2.442	6	106.7025	2.207	220	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	S-2:F-1:F-1:F-1:	C-4:	C-4:	C(SN[5])(F)3	F(CFFS)	F(CFFS)	C(SN[5])(F)3	F(CFFS)	F(CFFS)	107.3501	1.564	12	107.3501	2.447	12	106.7025	2.207	220	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	S-2:F-1:F-1:F-1:	C-4:	C-4:	C(SS)(F)3	F(CFFS)	F(CFFS)	C(SS)(F)3	F(CFFS)	F(CFFS)	107.5143	0.375	8	107.5143	0.141	8	106.7025	2.207	220	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	S-2:F-1:F-1:H-1:	C-4:	C-4:	C(SC)(F)2(H)	F(CFHS)	F(CFHS)	C(SC)(F)2(H)	F(CFHS)	F(CFHS)	107.1310	0.000	1	107.1310	0.000	1	105.9593	2.236	3	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	S-2:F-1:F-1:H-1:	C-4:	C-4:	C(SC[5,6])(F)2(H)	F(CFHS)	F(CFHS)	C(SC[5,6])(F)2(H)	F(CFHS)	F(CFHS)	104.2750	0.000	1	104.2750	0.000	1	105.9593	2.236	3	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	S-2:F-1:F-1:H-1:	C-4:	C-4:	C(SN[5])(F)2(H)	F(CFHS)	F(CFHS)	C(SN[5])(F)2(H)	F(CFHS)	F(CFHS)	106.4720	0.000	1	106.4720	0.000	1	105.9593	2.236	3	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	Se-2:F-1:F-1:F-1:	C-4:	C-4:	C(SeC)(F)3	F(CSeFF)	F(CSeFF)	C(SeC)(F)3	F(CSeFF)	F(CSeFF)	106.9942	2.744	6	106.9942	7.528	6	106.7416	5.153	9	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	Se-2:F-1:F-1:F-1:	C-4:	C-4:	C(SeC[6])(F)3	F(CSeFF)	F(CSeFF)	C(SeC[6])(F)3	F(CSeFF)	F(CSeFF)	106.2363	1.103	3	106.2363	1.216	3	106.7416	5.153	9	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:1:1:1:	4:	4:	Se-2:F-1:F-1:H-1:	C-4:	C-4:	C(SeC)(F)2(H)	F(CSeFH)	F(CSeFH)	C(SeC)(F)2(H)	F(CSeFH)	F(CSeFH)	103.9140	0.000	1	103.9140	0.000	1	103.9140	0.000	1	106.8377	3.700	509	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:3:1:1:	4:	4:	S-2:C-3:F-1:F-1:	C-4:	C-4:	C(SC[6a])(CNO)(F)2	F(CCFS)	F(CCFS)	C(SC[6a])(CNO)(F)2	F(CCFS)	F(CCFS)	103.7970	0.000	1	103.7970	0.000	1	103.7970	0.000	1	103.7970	0.000	1	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:4:1:1:	4:	4:	I-2:C-4:F-1:F-1:	C-4:	C-4:	C(IC[6a])(CCFF)(F)2	F(CCFI)	F(CCFI)	C(IC[6a])(CCFF)(F)2	F(CCFI)	F(CCFI)	108.6990	0.000	1	108.6990	0.000	1	108.0660	0.801	2	107.4023	1.722	3	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:4:1:1:	4:	4:	I-2:C-4:F-1:F-1:	C-4:	C-4:	C(IC[6a])(CFFO)(F)2	F(CCFI)	F(CCFI)	C(IC[6a])(CFFO)(F)2	F(CCFI)	F(CCFI)	107.4330	0.000	1	107.4330	0.000	1	108.0660	0.801	2	107.4023	1.722	3	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	2:4:1:1:	4:	4:	O-2:C-4:F-1:F-1:	C-4:	C-4:	C(OC[6a])(CFFI)(F)2	F(CCFO)	F(CCFO)	C(OC[6a])(CFFI)(F)2	F(CCFO)	F(CCFO)	106.0750	0.000	1	106.0750	0.000	1	106.0750	0.000	1	107.4023	1.722	3	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	As-3:F-1:F-1:F-1:	C-4:	C-4:	C(AsAsC)(F)3	F(CAsFF)	F(CAsFF)	C(AsAsC)(F)3	F(CAsFF)	F(CAsFF)	107.0370	0.725	6	107.0370	0.526	6	107.0370	0.526	6	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:Br-1:F-1:F-1:	C-4:	C-4:	C(CN[5a]N)(Br)(F)2	F(CBrCF)	F(CBrCF)	C(CN[5a]N)(Br)(F)2	F(CBrCF)	F(CBrCF)	107.0860	0.000	1	107.0860	0.000	1	107.0860	0.000	1	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:Cl-1:F-1:F-1:	C-4:	C-4:	C(CCN)(Cl)(F)2	F(CClCF)	F(CClCF)	C(CCN)(Cl)(F)2	F(CClCF)	F(CClCF)	102.6050	0.000	1	102.6050	0.000	1	105.0409	9.394	18	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:Cl-1:F-1:F-1:	C-4:	C-4:	C(CNO)(Cl)(F)2	F(CClCF)	F(CClCF)	C(CNO)(Cl)(F)2	F(CClCF)	F(CClCF)	107.0695	0.764	4	107.0695	0.584	4	105.0409	9.394	18	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:Cl-1:F-1:F-1:	C-4:	C-4:	C(COO)(Cl)(F)2	F(CClCF)	F(CClCF)	C(COO)(Cl)(F)2	F(CClCF)	F(CClCF)	104.6042	3.330	13	104.6042	11.089	13	105.0409	9.394	18	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CCC)(F)3	F(CCFF)	F(CCFF)	C(CCC)(F)3	F(CCFF)	F(CCFF)	105.9932	1.265	72	105.9932	1.599	72	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CCF)(F)3	F(CCFF)	F(CCFF)	C(CCF)(F)3	F(CCFF)	F(CCFF)	107.1018	2.159	51	107.1018	4.662	51	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CCH)(F)3	F(CCFF)	F(CCFF)	C(CCH)(F)3	F(CCFF)	F(CCFF)	105.8873	1.637	75	105.8873	2.680	75	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CCN)(F)3	F(CCFF)	F(CCFF)	C(CCN)(F)3	F(CCFF)	F(CCFF)	106.6080	1.009	386	106.6080	1.019	386	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CCO)(F)3	F(CCFF)	F(CCFF)	C(CCO)(F)3	F(CCFF)	F(CCFF)	106.4826	2.529	1514	106.4826	6.398	1514	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CCS)(F)3	F(CCFF)	F(CCFF)	C(CCS)(F)3	F(CCFF)	F(CCFF)	105.8372	1.856	69	105.8372	3.444	69	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5]2)(F)3	F(CCFF)	F(CCFF)	C(CC[5]2)(F)3	F(CCFF)	F(CCFF)	105.2053	1.248	3	105.2053	1.558	3	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5]C)(F)3	F(CCFF)	F(CCFF)	C(CC[5]C)(F)3	F(CCFF)	F(CCFF)	104.4353	2.689	3	104.4353	7.228	3	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5]N)(F)3	F(CCFF)	F(CCFF)	C(CC[5]N)(F)3	F(CCFF)	F(CCFF)	106.6472	0.888	18	106.6472	0.789	18	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5]O)(F)3	F(CCFF)	F(CCFF)	C(CC[5]O)(F)3	F(CCFF)	F(CCFF)	107.1022	0.848	23	107.1022	0.719	23	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]2)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]2)(F)3	F(CCFF)	F(CCFF)	105.4258	2.255	51	105.4258	5.083	51	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]C)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]C)(F)3	F(CCFF)	F(CCFF)	106.4508	1.580	18	106.4508	2.497	18	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]C[5])(F)3	F(CCFF)	F(CCFF)	C(CC[5a]C[5])(F)3	F(CCFF)	F(CCFF)	105.8771	1.263	27	105.8771	1.596	27	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]N)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]N)(F)3	F(CCFF)	F(CCFF)	106.4728	1.422	9	106.4728	2.023	9	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]O)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]O)(F)3	F(CCFF)	F(CCFF)	107.5990	0.464	12	107.5990	0.215	12	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6]C)(F)3	F(CCFF)	F(CCFF)	C(CC[6]C)(F)3	F(CCFF)	F(CCFF)	103.9630	1.260	3	103.9630	1.588	3	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6]O)(F)3	F(CCFF)	F(CCFF)	C(CC[6]O)(F)3	F(CCFF)	F(CCFF)	107.4389	0.786	9	107.4389	0.618	9	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]C)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]C)(F)3	F(CCFF)	F(CCFF)	106.0209	0.966	24	106.0209	0.934	24	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]N)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]N)(F)3	F(CCFF)	F(CCFF)	106.2085	0.814	21	106.2085	0.662	21	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]O)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]O)(F)3	F(CCFF)	F(CCFF)	107.3900	0.747	61	107.3900	0.558	61	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]Ru)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]Ru)(F)3	F(CCFF)	F(CCFF)	105.7385	0.371	2	105.7385	0.138	2	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CClC)(F)3	F(CCFF)	F(CCFF)	C(CClC)(F)3	F(CCFF)	F(CCFF)	106.2459	0.938	33	106.2459	0.880	33	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CClN)(F)3	F(CCFF)	F(CCFF)	C(CClN)(F)3	F(CCFF)	F(CCFF)	106.1837	1.019	3	106.1837	1.038	3	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CCoF)(F)3	F(CCFF)	F(CCFF)	C(CCoF)(F)3	F(CCFF)	F(CCFF)	105.5943	1.215	3	105.5943	1.475	3	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CFF)(F)3	F(CCFF)	F(CCFF)	C(CFF)(F)3	F(CCFF)	F(CCFF)	111.4593	3.157	3	111.4593	9.967	3	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CFeC)(F)3	F(CCFF)	F(CCFF)	C(CFeC)(F)3	F(CCFF)	F(CCFF)	105.2813	0.290	3	105.2813	0.084	3	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CGeC)(F)3	F(CCFF)	F(CCFF)	C(CGeC)(F)3	F(CCFF)	F(CCFF)	105.4313	0.806	6	105.4313	0.650	6	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CHN)(F)3	F(CCFF)	F(CCFF)	C(CHN)(F)3	F(CCFF)	F(CCFF)	105.2990	2.030	12	105.2990	4.121	12	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CHO)(F)3	F(CCFF)	F(CCFF)	C(CHO)(F)3	F(CCFF)	F(CCFF)	108.6100	0.119	3	108.6100	0.014	3	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CIrC)(F)3	F(CCFF)	F(CCFF)	C(CIrC)(F)3	F(CCFF)	F(CCFF)	105.4015	0.684	12	105.4015	0.468	12	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CIrF)(F)3	F(CCFF)	F(CCFF)	C(CIrF)(F)3	F(CCFF)	F(CCFF)	106.1987	1.513	24	106.1987	2.289	24	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CNN)(F)3	F(CCFF)	F(CCFF)	C(CNN)(F)3	F(CCFF)	F(CCFF)	107.0776	1.278	36	107.0776	1.634	36	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CNO)(F)3	F(CCFF)	F(CCFF)	C(CNO)(F)3	F(CCFF)	F(CCFF)	106.8870	1.861	310	106.8870	3.463	310	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CN[3]N)(F)3	F(CCFF)	F(CCFF)	C(CN[3]N)(F)3	F(CCFF)	F(CCFF)	106.8485	0.426	6	106.8485	0.182	6	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CN[5]O)(F)3	F(CCFF)	F(CCFF)	C(CN[5]O)(F)3	F(CCFF)	F(CCFF)	106.9708	1.265	39	106.9708	1.601	39	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CN[5a]N)(F)3	F(CCFF)	F(CCFF)	C(CN[5a]N)(F)3	F(CCFF)	F(CCFF)	105.7177	0.486	3	105.7177	0.236	3	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CN[5a]O)(F)3	F(CCFF)	F(CCFF)	C(CN[5a]O)(F)3	F(CCFF)	F(CCFF)	106.5750	0.473	3	106.5750	0.223	3	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CN[6]C)(F)3	F(CCFF)	F(CCFF)	C(CN[6]C)(F)3	F(CCFF)	F(CCFF)	106.1487	0.524	3	106.1487	0.275	3	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CN[6]O)(F)3	F(CCFF)	F(CCFF)	C(CN[6]O)(F)3	F(CCFF)	F(CCFF)	107.1376	0.494	41	107.1376	0.244	41	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CNiC)(F)3	F(CCFF)	F(CCFF)	C(CNiC)(F)3	F(CCFF)	F(CCFF)	105.7340	0.624	6	105.7340	0.389	6	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(COO)(F)3	F(CCFF)	F(CCFF)	C(COO)(F)3	F(CCFF)	F(CCFF)	106.3066	2.387	1278	106.3066	5.700	1278	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(COS)(F)3	F(CCFF)	F(CCFF)	C(COS)(F)3	F(CCFF)	F(CCFF)	107.7270	0.288	6	107.7270	0.083	6	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CPdN)(F)3	F(CCFF)	F(CCFF)	C(CPdN)(F)3	F(CCFF)	F(CCFF)	105.6484	1.668	9	105.6484	2.781	9	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CPtC)(F)3	F(CCFF)	F(CCFF)	C(CPtC)(F)3	F(CCFF)	F(CCFF)	105.2226	1.545	12	105.2226	2.386	12	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CRhC)(F)3	F(CCFF)	F(CCFF)	C(CRhC)(F)3	F(CCFF)	F(CCFF)	104.5240	1.467	6	104.5240	2.153	6	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CRhO)(F)3	F(CCFF)	F(CCFF)	C(CRhO)(F)3	F(CCFF)	F(CCFF)	107.4947	0.342	3	107.4947	0.117	3	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:F-1:	C-4:	C-4:	C(CRuC)(F)3	F(CCFF)	F(CCFF)	C(CRuC)(F)3	F(CCFF)	F(CCFF)	104.9285	0.893	6	104.9285	0.797	6	106.4452	4.786	4320	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CCH)(F)2(H)	F(CCFH)	F(CCFH)	C(CCH)(F)2(H)	F(CCFH)	F(CCFH)	104.5680	0.000	1	104.5680	0.000	1	106.2057	7.771	20	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CCO)(F)2(H)	F(CCFH)	F(CCFH)	C(CCO)(F)2(H)	F(CCFH)	F(CCFH)	106.7480	0.000	1	106.7480	0.000	1	106.2057	7.771	20	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CCW)(F)2(H)	F(CCFH)	F(CCFH)	C(CCW)(F)2(H)	F(CCFH)	F(CCFH)	104.3980	0.000	1	104.3980	0.000	1	106.2057	7.771	20	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CC[6a]N)(F)2(H)	F(CCFH)	F(CCFH)	C(CC[6a]N)(F)2(H)	F(CCFH)	F(CCFH)	107.1490	0.000	1	107.1490	0.000	1	106.2057	7.771	20	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CMnC)(F)2(H)	F(CCFH)	F(CCFH)	C(CMnC)(F)2(H)	F(CCFH)	F(CCFH)	104.3700	0.286	2	104.3700	0.082	2	106.2057	7.771	20	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CMoC)(F)2(H)	F(CCFH)	F(CCFH)	C(CMoC)(F)2(H)	F(CCFH)	F(CCFH)	103.4750	2.325	2	103.4750	5.405	2	106.2057	7.771	20	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CNO)(F)2(H)	F(CCFH)	F(CCFH)	C(CNO)(F)2(H)	F(CCFH)	F(CCFH)	106.4183	0.302	8	106.4183	0.091	8	106.2057	7.771	20	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CN[5a]F)(F)2(H)	F(CCFH)	F(CCFH)	C(CN[5a]F)(F)2(H)	F(CCFH)	F(CCFH)	116.7700	0.000	1	116.7700	0.000	1	106.2057	7.771	20	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(COO)(F)2(H)	F(CCFH)	F(CCFH)	C(COO)(F)2(H)	F(CCFH)	F(CCFH)	105.8153	0.398	3	105.8153	0.159	3	106.2057	7.771	20	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C-3:F-1:F-1:I-1:	C-4:	C-4:	C(CCF)(F)2(I)	F(CCFI)	F(CCFI)	C(CCF)(F)2(I)	F(CCFI)	F(CCFI)	111.0470	0.000	1	111.0470	0.000	1	111.0470	0.000	1	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[4]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]C[4]2)(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]C[4]2)(F)3	F(CC[4]FF)	F(CC[4]FF)	106.4967	0.853	3	106.4967	0.728	3	106.4967	0.728	3	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5,6]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6]C[5,5,6,6]C[5,6])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	C(C[5,6]C[5,5,6,6]C[5,6])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	106.8520	0.774	11	106.8520	0.599	11	106.7341	0.578	29	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5,6]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6]C[5,5,6]C[5,6])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	C(C[5,6]C[5,5,6]C[5,6])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	106.6620	0.764	18	106.6620	0.584	18	106.7341	0.578	29	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]C[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6a]C[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	105.4199	1.574	21	105.4199	2.477	21	106.4903	2.740	314	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]N[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6a]N[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	107.0064	0.742	9	107.0064	0.551	9	106.4903	2.740	314	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]2)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]2)(F)3	F(CC[5]FF)	F(CC[5]FF)	105.8676	0.941	22	105.8676	0.886	22	106.4903	2.740	314	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]N[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]N[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	106.3853	1.753	197	106.3853	3.072	197	106.4903	2.740	314	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]S[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]S[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	106.5593	1.217	6	106.5593	1.481	6	106.4903	2.740	314	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]N[5,6,6a]C[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]N[5,6,6a]C[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	107.6080	0.788	6	107.6080	0.620	6	106.4903	2.740	314	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]N[5]2)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]N[5]2)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.3417	1.380	47	107.3417	1.903	47	106.4903	2.740	314	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]N[5]O[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]N[5]O[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	107.3400	0.616	6	107.3400	0.379	6	106.4903	2.740	314	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5,5a]C[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]C[5,5a]C[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	105.8043	1.406	3	105.8043	1.978	3	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5,5a]N[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]C[5,5a]N[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	106.8057	1.731	6	106.8057	2.995	6	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]C[5a,6]C[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	105.9722	1.314	6	105.9722	1.726	6	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]C[5a,6]N[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	106.3840	0.436	3	106.3840	0.190	3	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]C[5a,6a]C[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	104.3847	3.147	3	104.3847	9.904	3	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]C[5a,6a]N[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	106.7220	1.035	36	106.7220	1.072	36	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a]2)(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]C[5a]2)(F)3	F(CC[5a]FF)	F(CC[5a]FF)	105.6871	1.615	176	105.6871	2.609	176	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a]N[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]C[5a]N[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	106.1357	1.767	524	106.1357	3.123	524	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a]O[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]C[5a]O[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	106.2241	1.990	27	106.2241	3.959	27	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a]S[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]C[5a]S[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	106.3093	0.300	3	106.3093	0.090	3	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]N[5a,6,6a]C[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]N[5a,6,6a]C[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	107.4833	0.838	6	107.4833	0.703	6	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]N[5a,6]N[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]N[5a,6]N[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	106.3657	1.560	6	106.3657	2.433	6	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]N[5a,6a]C[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	106.1307	0.469	3	106.1307	0.220	3	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]N[5a,6a]N[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]N[5a,6a]N[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	107.5448	0.833	6	107.5448	0.694	6	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]N[5a]2)(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]N[5a]2)(F)3	F(CC[5a]FF)	F(CC[5a]FF)	106.1377	2.833	103	106.1377	8.027	103	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]N[5a]O[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]N[5a]O[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	107.0048	1.763	15	107.0048	3.107	15	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[5a]N[5a]S[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	C(C[5a]N[5a]S[5a])(F)3	F(CC[5a]FF)	F(CC[5a]FF)	107.1224	1.150	5	107.1224	1.324	5	106.1128	3.511	931	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[5a]C[5a]2)(F)2(H)	F(CC[5a]FH)	F(CC[5a]FH)	C(C[5a]C[5a]2)(F)2(H)	F(CC[5a]FH)	F(CC[5a]FH)	105.7665	0.097	2	105.7665	0.009	2	105.9237	0.363	12	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[5a]C[5a]N[5a])(F)2(H)	F(CC[5a]FH)	F(CC[5a]FH)	C(C[5a]C[5a]N[5a])(F)2(H)	F(CC[5a]FH)	F(CC[5a]FH)	105.8680	0.681	8	105.8680	0.463	8	105.9237	0.363	12	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[5a]N[5a]2)(F)2(H)	F(CC[5a]FH)	F(CC[5a]FH)	C(C[5a]N[5a]2)(F)2(H)	F(CC[5a]FH)	F(CC[5a]FH)	105.8690	0.000	1	105.8690	0.000	1	105.9237	0.363	12	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[5a]N[5a]O[5a])(F)2(H)	F(CC[5a]FH)	F(CC[5a]FH)	C(C[5a]N[5a]O[5a])(F)2(H)	F(CC[5a]FH)	F(CC[5a]FH)	106.7380	0.000	1	106.7380	0.000	1	105.9237	0.363	12	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6]-3:Br-1:F-1:F-1:	C-4:	C-4:	C(C[6]N[6]2)(Br)(F)2	F(CC[6]BrF)	F(CC[6]BrF)	C(C[6]N[6]2)(Br)(F)2	F(CC[6]BrF)	F(CC[6]BrF)	106.5650	0.000	1	106.5650	0.000	1	106.5650	0.000	1	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[5,6]O[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[5,6]O[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	106.4153	1.383	3	106.4153	1.912	3	106.1440	4.466	534	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[5a,6]2)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[5a,6]2)(F)3	F(CC[6]FF)	F(CC[6]FF)	105.0574	2.846	14	105.0574	8.102	14	106.1440	4.466	534	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[5a,6]C[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[5a,6]C[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	106.2063	0.310	3	106.2063	0.096	3	106.1440	4.466	534	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]C[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6a]C[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	106.6913	2.073	3	106.6913	4.298	3	106.1440	4.466	534	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	F(CC[6]FF)	F(CC[6]FF)	105.7903	2.452	283	105.7903	6.014	283	106.1440	4.466	534	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]N[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	106.5185	1.188	122	106.5185	1.412	122	106.1440	4.466	534	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]O[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]O[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	106.3349	1.790	39	106.3349	3.205	39	106.1440	4.466	534	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]N[6]2)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]N[6]2)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.9339	1.552	44	106.9339	2.409	44	106.1440	4.466	534	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]N[6]O[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]N[6]O[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	107.2219	1.419	23	107.2219	2.013	23	106.1440	4.466	534	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[6]C[6]N[6])(F)2(H)	F(CC[6]FH)	F(CC[6]FH)	C(C[6]C[6]N[6])(F)2(H)	F(CC[6]FH)	F(CC[6]FH)	107.7080	0.000	1	107.7080	0.000	1	107.7080	0.000	1	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:Cl-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a,6a]2)(Cl)(F)2	F(CC[6a]ClF)	F(CC[6a]ClF)	C(C[6a]C[6a,6a]2)(Cl)(F)2	F(CC[6a]ClF)	F(CC[6a]ClF)	103.7720	0.000	1	103.7720	0.000	1	103.7720	0.000	1	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[5,6a]C[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]C[5,6a]C[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	106.0337	1.485	6	106.0337	2.204	6	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[5a,6a]C[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]C[5a,6a]C[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	105.5189	0.508	9	105.5189	0.258	9	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[5a,6a]N[5a,6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]C[5a,6a]N[5a,6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	106.6678	0.482	6	106.6678	0.233	6	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[5a,6a]N[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]C[5a,6a]N[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	106.6932	2.265	6	106.6932	5.129	6	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6,6,6a]C[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]C[6,6,6a]C[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	106.1964	0.380	9	106.1964	0.145	9	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6,6a]C[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]C[6,6a]C[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	106.6088	0.925	33	106.6088	0.856	33	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a,6a]2)(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]C[6a,6a]2)(F)3	F(CC[6a]FF)	F(CC[6a]FF)	105.9980	1.722	27	105.9980	2.965	27	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a,6a]C[6,6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]C[6a,6a]C[6,6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	105.5383	1.560	3	105.5383	2.434	3	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]C[6a,6a]C[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	106.3910	0.713	269	106.3910	0.509	269	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a,6a]N[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]C[6a,6a]N[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	106.0760	0.621	3	106.0760	0.386	3	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]C[6a]2)(F)3	F(CC[6a]FF)	F(CC[6a]FF)	105.7671	2.270	10283	105.7671	5.154	10283	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]N[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]C[6a]N[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	106.3757	1.253	331	106.3757	1.571	331	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]O[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]C[6a]O[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	107.2004	0.518	9	107.2004	0.268	9	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]N[5a,6a]C[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]N[5a,6a]C[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	106.8957	0.624	21	106.8957	0.390	21	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]N[5a,6a]N[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]N[5a,6a]N[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	106.8103	0.093	3	106.8103	0.009	3	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]N[6a]2)(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]N[6a]2)(F)3	F(CC[6a]FF)	F(CC[6a]FF)	106.6405	2.426	59	106.6405	5.884	59	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:F-1:	C-4:	C-4:	C(C[6a]N[6a]O[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	C(C[6a]N[6a]O[6a])(F)3	F(CC[6a]FF)	F(CC[6a]FF)	107.4507	0.028	3	107.4507	0.001	3	105.8135	4.918	11080	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(F)2(H)	F(CC[6a]FH)	F(CC[6a]FH)	C(C[6a]C[6a]2)(F)2(H)	F(CC[6a]FH)	F(CC[6a]FH)	105.7776	0.753	5	105.7776	0.567	5	105.7870	0.454	6	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]N[6a])(F)2(H)	F(CC[6a]FH)	F(CC[6a]FH)	C(C[6a]C[6a]N[6a])(F)2(H)	F(CC[6a]FH)	F(CC[6a]FH)	105.8340	0.000	1	105.8340	0.000	1	105.7870	0.454	6	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	I-3:F-1:F-1:F-1:	C-4:	C-4:	C(ICl2)(F)3	F(CFFI)	F(CFFI)	C(ICl2)(F)3	F(CFFI)	F(CFFI)	110.6005	0.800	2	110.6005	0.640	2	109.9165	1.008	4	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	I-3:F-1:F-1:F-1:	C-4:	C-4:	C(IClF)(F)3	F(CFFI)	F(CFFI)	C(IClF)(F)3	F(CFFI)	F(CFFI)	109.2325	0.716	2	109.2325	0.513	2	109.9165	1.008	4	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	I[5]-3:F-1:F-1:F-1:	C-4:	C-4:	C(I[5]C[5,6a]O[5])(F)3	F(CI[5]FF)	F(CI[5]FF)	C(I[5]C[5,6a]O[5])(F)3	F(CI[5]FF)	F(CI[5]FF)	106.7257	0.523	3	106.7257	0.274	3	106.7257	0.274	3	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	N-3:F-1:F-1:F-1:	C-4:	C-4:	C(NCH)(F)3	F(CFFN)	F(CFFN)	C(NCH)(F)3	F(CFFN)	F(CFFN)	107.0383	1.553	3	107.0383	2.412	3	107.0383	2.412	3	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	N[5]-3:F-1:F-1:F-1:	C-4:	C-4:	C(N[5]C[5,6a]C[5])(F)3	F(CN[5]FF)	F(CN[5]FF)	C(N[5]C[5,6a]C[5])(F)3	F(CN[5]FF)	F(CN[5]FF)	107.5859	0.682	27	107.5859	0.466	27	107.5859	0.466	27	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	N[5]-3:F-1:F-1:H-1:	C-4:	C-4:	C(N[5]C[5]2)(F)2(H)	F(CN[5]FH)	F(CN[5]FH)	C(N[5]C[5]2)(F)2(H)	F(CN[5]FH)	F(CN[5]FH)	106.6170	0.000	1	106.6170	0.000	1	106.6170	0.000	1	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	N[5a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(N[5a]C[5a]2)(F)2(H)	F(CN[5a]FH)	F(CN[5a]FH)	C(N[5a]C[5a]2)(F)2(H)	F(CN[5a]FH)	F(CN[5a]FH)	106.0710	0.772	2	106.0710	0.596	2	106.0710	0.596	2	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	P-3:F-1:F-1:F-1:	C-4:	C-4:	C(PCP)(F)3	F(CFFP)	F(CFFP)	C(PCP)(F)3	F(CFFP)	F(CFFP)	107.0358	0.664	6	107.0358	0.440	6	106.7493	1.428	18	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	P-3:F-1:F-1:F-1:	C-4:	C-4:	C(PC[5]C)(F)3	F(CFFP)	F(CFFP)	C(PC[5]C)(F)3	F(CFFP)	F(CFFP)	106.8060	0.330	6	106.8060	0.109	6	106.7493	1.428	18	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	P-3:F-1:F-1:F-1:	C-4:	C-4:	C(PC[6a]C)(F)3	F(CFFP)	F(CFFP)	C(PC[6a]C)(F)3	F(CFFP)	F(CFFP)	106.4062	2.016	6	106.4062	4.063	6	106.7493	1.428	18	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	P[5]-3:F-1:F-1:F-1:	C-4:	C-4:	C(P[5]C[5,5]P[5])(F)3	F(CP[5]FF)	F(CP[5]FF)	C(P[5]C[5,5]P[5])(F)3	F(CP[5]FF)	F(CP[5]FF)	105.9783	0.657	3	105.9783	0.432	3	105.9783	0.432	3	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	S-3:F-1:F-1:F-1:	C-4:	C-4:	C(SCC)(F)3	F(CFFS)	F(CFFS)	C(SCC)(F)3	F(CFFS)	F(CFFS)	108.6637	0.897	3	108.6637	0.805	3	108.6359	11.896	30	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	S-3:F-1:F-1:F-1:	C-4:	C-4:	C(SC[5a]O)(F)3	F(CFFS)	F(CFFS)	C(SC[5a]O)(F)3	F(CFFS)	F(CFFS)	109.1540	0.530	3	109.1540	0.281	3	108.6359	11.896	30	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	S-3:F-1:F-1:F-1:	C-4:	C-4:	C(SC[6a]Ru)(F)3	F(CFFS)	F(CFFS)	C(SC[6a]Ru)(F)3	F(CFFS)	F(CFFS)	107.8971	0.967	15	107.8971	0.936	15	108.6359	11.896	30	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	S-3:F-1:F-1:F-1:	C-4:	C-4:	C(SCu2)(F)3	F(CFFS)	F(CFFS)	C(SCu2)(F)3	F(CFFS)	F(CFFS)	105.0200	0.227	3	105.0200	0.052	3	108.6359	11.896	30	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	S-3:F-1:F-1:F-1:	C-4:	C-4:	C(SN[5]O)(F)3	F(CFFS)	F(CFFS)	C(SN[5]O)(F)3	F(CFFS)	F(CFFS)	108.9277	0.533	3	108.9277	0.284	3	108.6359	11.896	30	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	S-3:F-1:F-1:F-1:	C-4:	C-4:	C(SOO)(F)3	F(CFFS)	F(CFFS)	C(SOO)(F)3	F(CFFS)	F(CFFS)	115.1080	8.801	3	115.1080	77.453	3	108.6359	11.896	30	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	S-3:F-1:F-1:H-1:	C-4:	C-4:	C(SC[6a]2)(F)2(H)	F(CFHS)	F(CFHS)	C(SC[6a]2)(F)2(H)	F(CFHS)	F(CFHS)	108.0260	0.000	1	108.0260	0.000	1	107.3735	0.852	2	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	S-3:F-1:F-1:H-1:	C-4:	C-4:	C(SC[6a]O)(F)2(H)	F(CFHS)	F(CFHS)	C(SC[6a]O)(F)2(H)	F(CFHS)	F(CFHS)	106.7210	0.000	1	106.7210	0.000	1	107.3735	0.852	2	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	Se-3:F-1:F-1:F-1:	C-4:	C-4:	C(SeC[6a]C)(F)3	F(CSeFF)	F(CSeFF)	C(SeC[6a]C)(F)3	F(CSeFF)	F(CSeFF)	108.0340	0.610	3	108.0340	0.372	3	106.8612	2.947	5	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:1:1:1:	4:	4:	Se-3:F-1:F-1:F-1:	C-4:	C-4:	C(SeCu2)(F)3	F(CSeFF)	F(CSeFF)	C(SeCu2)(F)3	F(CSeFF)	F(CSeFF)	105.1020	0.853	2	105.1020	0.727	2	106.8612	2.947	5	106.0217	4.844	17376	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:2:1:1:	4:	4:	C-3:S-2:F-1:F-1:	C-4:	C-4:	C(CC[5,6]O)(SC[6a])(F)2	F(CCFS)	F(CCFS)	C(CC[5,6]O)(SC[6a])(F)2	F(CCFS)	F(CCFS)	105.4840	0.000	1	105.4840	0.000	1	105.4840	0.000	1	105.8868	0.108	5	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:2:1:1:	4:	4:	C[6]-3:F-2:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2)(FLi)(F)2	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]2)(FLi)(F)2	F(CC[6]FF)	F(CC[6]FF)	105.9875	0.277	4	105.9875	0.077	4	105.9875	0.077	4	105.8868	0.108	5	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C-3:C-3:F-1:F-1:	C-4:	C-4:	C(CCC)(CNO)(F)2	F(CCCF)	F(CCCF)	C(CCC)(CNO)(F)2	F(CCCF)	F(CCCF)	106.2010	0.000	1	106.2010	0.000	1	105.1027	1.009	18	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C-3:C-3:F-1:F-1:	C-4:	C-4:	C(CCC)(COO)(F)2	F(CCCF)	F(CCCF)	C(CCC)(COO)(F)2	F(CCCF)	F(CCCF)	104.8713	0.330	3	104.8713	0.109	3	105.1027	1.009	18	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C-3:C-3:F-1:F-1:	C-4:	C-4:	C(CCH)(CNO)(F)2	F(CCCF)	F(CCCF)	C(CCH)(CNO)(F)2	F(CCCF)	F(CCCF)	104.8990	0.000	1	104.8990	0.000	1	105.1027	1.009	18	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C-3:C-3:F-1:F-1:	C-4:	C-4:	C(CCH)(COO)(F)2	F(CCCF)	F(CCCF)	C(CCH)(COO)(F)2	F(CCCF)	F(CCCF)	105.9140	0.338	2	105.9140	0.114	2	105.1027	1.009	18	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C-3:C-3:F-1:F-1:	C-4:	C-4:	C(CCO)(CNO)(F)2	F(CCCF)	F(CCCF)	C(CCO)(CNO)(F)2	F(CCCF)	F(CCCF)	107.3320	0.000	1	107.3320	0.000	1	105.1027	1.009	18	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C-3:C-3:F-1:F-1:	C-4:	C-4:	C(CCO)2(F)2	F(CCCF)	F(CCCF)	C(CCO)2(F)2	F(CCCF)	F(CCCF)	104.9150	0.343	4	104.9150	0.118	4	105.1027	1.009	18	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C-3:C-3:F-1:F-1:	C-4:	C-4:	C(CC[5]H)(COO)(F)2	F(CCCF)	F(CCCF)	C(CC[5]H)(COO)(F)2	F(CCCF)	F(CCCF)	104.7080	0.000	1	104.7080	0.000	1	105.1027	1.009	18	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C-3:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6]H)(COO)(F)2	F(CCCF)	F(CCCF)	C(CC[6]H)(COO)(F)2	F(CCCF)	F(CCCF)	104.5110	0.000	1	104.5110	0.000	1	105.1027	1.009	18	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C-3:C-3:F-1:F-1:	C-4:	C-4:	C(CNO)2(F)2	F(CCCF)	F(CCCF)	C(CNO)2(F)2	F(CCCF)	F(CCCF)	105.6825	1.191	2	105.6825	1.420	2	105.1027	1.009	18	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C-3:C-3:F-1:F-1:	C-4:	C-4:	C(CN[6]O)(CCH)(F)2	F(CCCF)	F(CCCF)	C(CN[6]O)(CCH)(F)2	F(CCCF)	F(CCCF)	103.3650	0.000	2	103.3650	0.000	2	105.1027	1.009	18	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C-3:N-3:F-1:F-1:	C-4:	C-4:	C(CC[6a]O)(NCN)(F)2	F(CCFN)	F(CCFN)	C(CC[6a]O)(NCN)(F)2	F(CCFN)	F(CCFN)	105.4530	0.000	1	105.4530	0.000	1	105.4530	0.000	1	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C-3:S-3:F-1:F-1:	C-4:	C-4:	C(CClF)(SNO)(F)2	F(CCFS)	F(CCFS)	C(CClF)(SNO)(F)2	F(CCFS)	F(CCFS)	109.2520	0.000	1	109.2520	0.000	1	109.2520	0.000	1	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[5]-3:C-3:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]2)(CNO)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5]2)(CNO)(F)2	F(CC[5]CF)	F(CC[5]CF)	105.6380	0.000	1	105.6380	0.000	1	105.4420	0.077	2	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[5]-3:C-3:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]2)(COO)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5]2)(COO)(F)2	F(CC[5]CF)	F(CC[5]CF)	105.2460	0.000	1	105.2460	0.000	1	105.4420	0.077	2	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[5]-3:C[5]-3:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2)(F)2	F(CC[5]2F)	F(CC[5]2F)	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2)(F)2	F(CC[5]2F)	F(CC[5]2F)	108.6900	0.443	2	108.6900	0.196	2	108.6900	0.196	2	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[5a]-3:C-3:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a]N[5a])(CNO)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	C(C[5a]C[5a]N[5a])(CNO)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	106.2260	0.000	1	106.2260	0.000	1	105.5970	0.791	2	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[5a]-3:C-3:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a]O[5a])(COO)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	C(C[5a]C[5a]O[5a])(COO)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	104.9680	0.000	1	104.9680	0.000	1	105.5970	0.791	2	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6]-3:C-3:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2)(CC[6]O)(F)2	F(CC[6]CF)	F(CC[6]CF)	C(C[6]C[6]2)(CC[6]O)(F)2	F(CC[6]CF)	F(CC[6]CF)	104.5980	0.000	1	104.5980	0.000	1	104.5980	0.000	1	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:	C(C[6a]C[5a,6a]C[6a])(COO)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[5a,6a]C[6a])(COO)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	105.2365	1.187	2	105.2365	1.410	2	105.2805	0.365	21	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a,6a]N[6a])(COO)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a,6a]N[6a])(COO)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	105.8710	0.000	2	105.8710	0.000	2	105.2805	0.365	21	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CHN)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CHN)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	104.2950	0.000	1	104.2950	0.000	1	105.2805	0.365	21	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CNO)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CNO)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	104.6925	0.163	2	104.6925	0.027	2	105.2805	0.365	21	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CN[6]O)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CN[6]O)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	104.8840	0.000	1	104.8840	0.000	1	105.2805	0.365	21	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(COO)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(COO)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	105.3645	0.573	10	105.3645	0.329	10	105.2805	0.365	21	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CPdO)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CPdO)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	105.5240	0.420	2	105.5240	0.176	2	105.2805	0.365	21	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CRuF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CRuF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	105.4190	0.000	1	105.4190	0.000	1	105.2805	0.365	21	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(F)2	F(CC[6a]2F)	F(CC[6a]2F)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(F)2	F(CC[6a]2F)	F(CC[6a]2F)	103.9225	0.592	2	103.9225	0.350	2	104.5491	0.549	7	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(F)2	F(CC[6a]2F)	F(CC[6a]2F)	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(F)2	F(CC[6a]2F)	F(CC[6a]2F)	103.9020	0.000	1	103.9020	0.000	1	104.5491	0.549	7	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(F)2	F(CC[6a]2F)	F(CC[6a]2F)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(F)2	F(CC[6a]2F)	F(CC[6a]2F)	105.0242	0.529	4	105.0242	0.279	4	104.5491	0.549	7	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6a]-3:N[6]-3:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(F)2	F(CC[6a]N[6]F)	F(CC[6a]N[6]F)	C(C[6a]C[6a]2)(N[6]C[6]2)(F)2	F(CC[6a]N[6]F)	F(CC[6a]N[6]F)	107.3143	0.444	3	107.3143	0.197	3	107.3143	0.197	3	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	C[6a]-3:S-3:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(SN[6]O)(F)2	F(CC[6a]FS)	F(CC[6a]FS)	C(C[6a]C[6a]2)(SN[6]O)(F)2	F(CC[6a]FS)	F(CC[6a]FS)	107.1450	0.000	1	107.1450	0.000	1	107.1450	0.000	1	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	N-3:N-3:F-1:F-1:	C-4:	C-4:	C(NCC)2(F)2	F(CFNN)	F(CFNN)	C(NCC)2(F)2	F(CFNN)	F(CFNN)	102.0000	0.000	1	102.0000	0.000	1	102.0000	0.000	1	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	N[5a]-3:C-3:F-1:F-1:	C-4:	C-4:	C(N[5a]C[5a]N[5a])(CNO)(F)2	F(CN[5a]CF)	F(CN[5a]CF)	C(N[5a]C[5a]N[5a])(CNO)(F)2	F(CN[5a]CF)	F(CN[5a]CF)	107.3580	0.000	1	107.3580	0.000	1	107.3580	0.000	1	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:3:1:1:	4:	4:	N[6]-3:C-3:F-1:F-1:	C-4:	C-4:	C(N[6]C[6]2)(CC[6a]Ru)(F)2	F(CN[6]CF)	F(CN[6]CF)	C(N[6]C[6]2)(CC[6a]Ru)(F)2	F(CN[6]CF)	F(CN[6]CF)	105.1020	0.000	1	105.1020	0.000	1	105.1020	0.000	1	105.4337	1.686	62	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C-3:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5]O)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CC[5]O)(CCFF)(F)2	F(CCCF)	F(CCCF)	106.6507	1.007	3	106.6507	1.013	3	105.6400	1.281	16	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C-3:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5a]C)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CC[5a]C)(CCFF)(F)2	F(CCCF)	F(CCCF)	105.4780	0.049	2	105.4780	0.002	2	105.6400	1.281	16	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C-3:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5a]C[5])(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CC[5a]C[5])(CCFF)(F)2	F(CCCF)	F(CCCF)	105.2355	0.298	2	105.2355	0.089	2	105.6400	1.281	16	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C-3:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5a]C[5])(CF3)(F)2	F(CCCF)	F(CCCF)	C(CC[5a]C[5])(CF3)(F)2	F(CCCF)	F(CCCF)	104.0430	0.000	1	104.0430	0.000	1	105.6400	1.281	16	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C-3:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5a]O)(CCHN)(F)2	F(CCCF)	F(CCCF)	C(CC[5a]O)(CCHN)(F)2	F(CCCF)	F(CCCF)	103.6710	0.000	1	103.6710	0.000	1	105.6400	1.281	16	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C-3:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5a]O)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CC[5a]O)(CF3)(F)2	F(CCCF)	F(CCCF)	106.5820	0.000	1	106.5820	0.000	1	105.6400	1.281	16	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C-3:C-4:F-1:F-1:	C-4:	C-4:	C(CC[6a]C)(CBrFF)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]C)(CBrFF)(F)2	F(CCCF)	F(CCCF)	106.4365	0.032	2	106.4365	0.001	2	105.6400	1.281	16	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C-3:C-4:F-1:F-1:	C-4:	C-4:	C(CC[6a]C)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]C)(CF3)(F)2	F(CCCF)	F(CCCF)	106.1910	0.000	1	106.1910	0.000	1	105.6400	1.281	16	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C-3:C-4:F-1:F-1:	C-4:	C-4:	C(CIrC)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CIrC)(CF3)(F)2	F(CCCF)	F(CCCF)	104.3870	0.669	2	104.3870	0.447	2	105.6400	1.281	16	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C-3:C-4:F-1:F-1:	C-4:	C-4:	C(CIrF)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CIrF)(CF3)(F)2	F(CCCF)	F(CCCF)	106.7270	0.000	1	106.7270	0.000	1	105.6400	1.281	16	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[5]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]2)(CCHH)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5]2)(CCHH)(F)2	F(CC[5]CF)	F(CC[5]CF)	104.3730	0.055	2	104.3730	0.003	2	107.3965	5.718	6	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[5]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]N[5]2)(CCFF)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]N[5]2)(CCFF)(F)2	F(CC[5]CF)	F(CC[5]CF)	108.1010	0.000	1	108.1010	0.000	1	107.3965	5.718	6	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[5]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]N[5]S[5])(CCFF)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]N[5]S[5])(CCFF)(F)2	F(CC[5]CF)	F(CC[5]CF)	108.8210	0.000	1	108.8210	0.000	1	107.3965	5.718	6	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[5]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]N[5]S[5])(CC[5]FF)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]N[5]S[5])(CC[5]FF)(F)2	F(CC[5]CF)	F(CC[5]CF)	109.5810	0.000	1	109.5810	0.000	1	107.3965	5.718	6	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[5]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]N[5]S[5])(CF3)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]N[5]S[5])(CF3)(F)2	F(CC[5]CF)	F(CC[5]CF)	109.1300	0.000	1	109.1300	0.000	1	107.3965	5.718	6	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCFF)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	C(C[5a]C[5a,6a]C[5a])(CCFF)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	106.5867	0.269	3	106.5867	0.072	3	107.3691	0.292	17	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	107.9038	0.147	4	107.9038	0.022	4	107.3691	0.292	17	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(CF3)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	C(C[5a]C[5a,6a]N[5a])(CF3)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	107.9170	0.311	2	107.9170	0.097	2	107.3691	0.292	17	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a]2)(CCFF)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	C(C[5a]C[5a]2)(CCFF)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	107.1502	0.270	4	107.1502	0.073	4	107.3691	0.292	17	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[5a]C[5a]O[5a])(CF3)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	C(C[5a]C[5a]O[5a])(CF3)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	107.7990	0.000	1	107.7990	0.000	1	107.3691	0.292	17	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[5a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[5a]N[5a]2)(CCFF)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	C(C[5a]N[5a]2)(CCFF)(F)2	F(CC[5a]CF)	F(CC[5a]CF)	107.2220	0.257	3	107.2220	0.066	3	107.3691	0.292	17	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6]C[5a,6]2)(CCFF)(F)2	F(CC[6]CF)	F(CC[6]CF)	C(C[6]C[5a,6]2)(CCFF)(F)2	F(CC[6]CF)	F(CC[6]CF)	105.9270	0.089	2	105.9270	0.008	2	105.9813	0.013	3	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6]C[5a,6]2)(CF3)(F)2	F(CC[6]CF)	F(CC[6]CF)	C(C[6]C[5a,6]2)(CF3)(F)2	F(CC[6]CF)	F(CC[6]CF)	106.0900	0.000	1	106.0900	0.000	1	105.9813	0.013	3	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6,6a]N[6a])(CCFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6,6a]N[6a])(CCFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	106.0220	0.000	1	106.0220	0.000	1	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a,6a]C[6,6a])(CCFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a,6a]C[6,6a])(CCFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	105.0960	0.000	1	105.0960	0.000	1	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	105.8585	0.525	6	105.8585	0.276	6	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]FF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a,6a]C[6a])(CC[6a]FF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	105.1760	0.000	1	105.1760	0.000	1	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CCFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	106.6252	0.981	26	106.6252	0.962	26	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CCHH)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CCHH)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	104.2440	2.569	3	104.2440	6.599	3	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CCOO)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CCOO)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	106.2270	0.280	2	106.2270	0.078	2	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CC[5]HN)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CC[5]HN)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	104.0210	0.000	1	104.0210	0.000	1	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	105.9397	0.960	9	105.9397	0.921	9	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CCuFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CCuFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	104.3510	0.000	1	104.3510	0.000	1	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CF3)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CF3)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	105.5690	1.493	2	105.5690	2.230	2	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CFFS)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CFFS)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	107.7370	0.000	1	107.7370	0.000	1	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]2)(CN[5a]CH)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	105.1560	0.000	1	105.1560	0.000	1	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]C[6a]N[6a])(CCFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]C[6a]N[6a])(CCFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	105.6790	0.000	1	105.6790	0.000	1	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]N[6a]2)(CCFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]N[6a]2)(CCFF)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	107.4546	0.516	11	107.4546	0.266	11	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(C[6a]N[6a]2)(CF3)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	C(C[6a]N[6a]2)(CF3)(F)2	F(CC[6a]CF)	F(CC[6a]CF)	107.6310	0.072	2	107.6310	0.005	2	106.3433	1.521	69	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	N[4]-3:C-4:F-1:F-1:	C-4:	C-4:	C(N[4]C[4]O[4])(CC[6a]HH)(F)2	F(CN[4]CF)	F(CN[4]CF)	C(N[4]C[4]O[4])(CC[6a]HH)(F)2	F(CN[4]CF)	F(CN[4]CF)	104.6450	0.000	1	104.6450	0.000	1	104.6450	0.000	1	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	N[5a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(N[5a]C[5a]N[5a])(CFFO)(F)2	F(CN[5a]CF)	F(CN[5a]CF)	C(N[5a]C[5a]N[5a])(CFFO)(F)2	F(CN[5a]CF)	F(CN[5a]CF)	107.7085	1.326	2	107.7085	1.758	2	108.7769	0.914	7	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	N[5a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(N[5a]C[5a]N[5a])(CFFS)(F)2	F(CN[5a]CF)	F(CN[5a]CF)	C(N[5a]C[5a]N[5a])(CFFS)(F)2	F(CN[5a]CF)	F(CN[5a]CF)	109.7740	0.000	1	109.7740	0.000	1	108.7769	0.914	7	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	N[5a]-3:C-4:F-1:F-1:	C-4:	C-4:	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	F(CN[5a]CF)	F(CN[5a]CF)	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	F(CN[5a]CF)	F(CN[5a]CF)	109.0618	0.205	4	109.0618	0.042	4	108.7769	0.914	7	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	P-3:C-4:F-1:F-1:	C-4:	C-4:	C(PC[6a]2)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PC[6a]2)(CF3)(F)2	F(CCFP)	F(CCFP)	106.1620	0.000	1	106.1620	0.000	1	107.7945	5.330	2	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	3:4:1:1:	4:	4:	P-3:C-4:F-1:F-1:	C-4:	C-4:	C(PPtC)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PPtC)(CF3)(F)2	F(CCFP)	F(CCFP)	109.4270	0.000	1	109.4270	0.000	1	107.7945	5.330	2	106.5884	2.007	121	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	B-4:F-1:F-1:F-1:	C-4:	C-4:	C(BC3)(F)3	F(CBFF)	F(CBFF)	C(BC3)(F)3	F(CBFF)	F(CBFF)	104.5553	0.940	23	104.5553	0.883	23	104.7905	0.756	35	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	B-4:F-1:F-1:F-1:	C-4:	C-4:	C(BCCN)(F)3	F(CBFF)	F(CBFF)	C(BCCN)(F)3	F(CBFF)	F(CBFF)	105.2293	0.521	9	105.2293	0.271	9	104.7905	0.756	35	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	B-4:F-1:F-1:F-1:	C-4:	C-4:	C(BFFO)(F)3	F(CBFF)	F(CBFF)	C(BFFO)(F)3	F(CBFF)	F(CBFF)	105.2780	0.446	3	105.2780	0.199	3	104.7905	0.756	35	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	B[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(B[6]N[5a,6]2F)(F)3	F(CB[6]FF)	F(CB[6]FF)	C(B[6]N[5a,6]2F)(F)3	F(CB[6]FF)	F(CB[6]FF)	104.4350	0.321	2	104.4350	0.103	2	104.4350	0.103	2	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:Br-1:F-1:F-1:	C-4:	C-4:	C(CBrFF)(Br)(F)2	F(CBrCF)	F(CBrCF)	C(CBrFF)(Br)(F)2	F(CBrCF)	F(CBrCF)	108.7525	1.559	2	108.7525	2.431	2	107.6796	0.606	19	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:Br-1:F-1:F-1:	C-4:	C-4:	C(CCFF)(Br)(F)2	F(CBrCF)	F(CBrCF)	C(CCFF)(Br)(F)2	F(CBrCF)	F(CBrCF)	107.6690	0.537	14	107.6690	0.288	14	107.6796	0.606	19	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:Br-1:F-1:F-1:	C-4:	C-4:	C(CC[5]FF)(Br)(F)2	F(CBrCF)	F(CBrCF)	C(CC[5]FF)(Br)(F)2	F(CBrCF)	F(CBrCF)	107.4130	0.376	2	107.4130	0.142	2	107.6796	0.606	19	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:Br-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]CO)(Br)(F)2	F(CBrCF)	F(CBrCF)	C(CC[6a]CO)(Br)(F)2	F(CBrCF)	F(CBrCF)	106.2160	0.000	1	106.2160	0.000	1	107.6796	0.606	19	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:Cl-1:F-1:F-1:	C-4:	C-4:	C(CCFF)(Cl)(F)2	F(CClCF)	F(CClCF)	C(CCFF)(Cl)(F)2	F(CClCF)	F(CClCF)	107.3740	0.000	1	107.3740	0.000	1	107.3740	0.000	1	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CBFF)(F)3	F(CCFF)	F(CCFF)	C(CBFF)(F)3	F(CCFF)	F(CCFF)	107.2307	0.601	6	107.2307	0.361	6	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC3)(F)3	F(CCFF)	F(CCFF)	C(CC3)(F)3	F(CCFF)	F(CCFF)	106.6378	0.612	24	106.6378	0.375	24	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCCF)(F)3	F(CCFF)	F(CCFF)	C(CCCF)(F)3	F(CCFF)	F(CCFF)	108.0282	0.996	52	108.0282	0.993	52	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCCH)(F)3	F(CCFF)	F(CCFF)	C(CCCH)(F)3	F(CCFF)	F(CCFF)	106.2425	0.656	104	106.2425	0.430	104	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCCN)(F)3	F(CCFF)	F(CCFF)	C(CCCN)(F)3	F(CCFF)	F(CCFF)	106.7147	0.725	51	106.7147	0.526	51	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCCO)(F)3	F(CCFF)	F(CCFF)	C(CCCO)(F)3	F(CCFF)	F(CCFF)	107.4780	2.061	2191	107.4780	4.249	2191	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCFF)(F)3	F(CCFF)	F(CCFF)	C(CCFF)(F)3	F(CCFF)	F(CCFF)	108.1865	1.527	851	108.1865	2.331	851	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCFH)(F)3	F(CCFF)	F(CCFF)	C(CCFH)(F)3	F(CCFF)	F(CCFF)	108.3519	4.572	18	108.3519	20.902	18	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCFP)(F)3	F(CCFF)	F(CCFF)	C(CCFP)(F)3	F(CCFF)	F(CCFF)	107.2951	1.408	18	107.2951	1.983	18	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCHH)(F)3	F(CCFF)	F(CCFF)	C(CCHH)(F)3	F(CCFF)	F(CCFF)	105.9903	1.085	167	105.9903	1.178	167	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCHN)(F)3	F(CCFF)	F(CCFF)	C(CCHN)(F)3	F(CCFF)	F(CCFF)	106.6666	0.820	107	106.6666	0.672	107	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCHO)(F)3	F(CCFF)	F(CCFF)	C(CCHO)(F)3	F(CCFF)	F(CCFF)	107.2584	1.163	551	107.2584	1.353	551	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCNP)(F)3	F(CCFF)	F(CCFF)	C(CCNP)(F)3	F(CCFF)	F(CCFF)	107.3653	0.478	12	107.3653	0.229	12	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCOO)(F)3	F(CCFF)	F(CCFF)	C(CCOO)(F)3	F(CCFF)	F(CCFF)	106.8857	0.690	82	106.8857	0.477	82	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCOU)(F)3	F(CCFF)	F(CCFF)	C(CCOU)(F)3	F(CCFF)	F(CCFF)	107.2124	3.054	18	107.2124	9.329	18	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[3]CO)(F)3	F(CCFF)	F(CCFF)	C(CC[3]CO)(F)3	F(CCFF)	F(CCFF)	107.1557	0.524	6	107.1557	0.274	6	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[4]FF)(F)3	F(CCFF)	F(CCFF)	C(CC[4]FF)(F)3	F(CCFF)	F(CCFF)	108.0843	0.389	3	108.0843	0.152	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[4]HO)(F)3	F(CCFF)	F(CCFF)	C(CC[4]HO)(F)3	F(CCFF)	F(CCFF)	106.9061	0.505	12	106.9061	0.256	12	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5,5]FF)(F)3	F(CCFF)	F(CCFF)	C(CC[5,5]FF)(F)3	F(CCFF)	F(CCFF)	108.2893	0.228	3	108.2893	0.052	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5,6,6]CF)(F)3	F(CCFF)	F(CCFF)	C(CC[5,6,6]CF)(F)3	F(CCFF)	F(CCFF)	107.5639	0.689	33	107.5639	0.474	33	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5,6,6]FF)(F)3	F(CCFF)	F(CCFF)	C(CC[5,6,6]FF)(F)3	F(CCFF)	F(CCFF)	108.2817	0.523	22	108.2817	0.274	22	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5,6]HH)(F)3	F(CCFF)	F(CCFF)	C(CC[5,6]HH)(F)3	F(CCFF)	F(CCFF)	105.2317	1.732	3	105.2317	3.000	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5]CH)(F)3	F(CCFF)	F(CCFF)	C(CC[5]CH)(F)3	F(CCFF)	F(CCFF)	106.3442	0.687	48	106.3442	0.472	48	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5]CN)(F)3	F(CCFF)	F(CCFF)	C(CC[5]CN)(F)3	F(CCFF)	F(CCFF)	106.1155	0.218	6	106.1155	0.048	6	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5]CO)(F)3	F(CCFF)	F(CCFF)	C(CC[5]CO)(F)3	F(CCFF)	F(CCFF)	106.9989	0.743	63	106.9989	0.551	63	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5]FF)(F)3	F(CCFF)	F(CCFF)	C(CC[5]FF)(F)3	F(CCFF)	F(CCFF)	107.8283	1.448	236	107.8283	2.095	236	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5]HH)(F)3	F(CCFF)	F(CCFF)	C(CC[5]HH)(F)3	F(CCFF)	F(CCFF)	105.8684	0.869	29	105.8684	0.755	29	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5]HN)(F)3	F(CCFF)	F(CCFF)	C(CC[5]HN)(F)3	F(CCFF)	F(CCFF)	106.4267	0.884	12	106.4267	0.782	12	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5]HO)(F)3	F(CCFF)	F(CCFF)	C(CC[5]HO)(F)3	F(CCFF)	F(CCFF)	106.4200	0.500	3	106.4200	0.250	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5]OO)(F)3	F(CCFF)	F(CCFF)	C(CC[5]OO)(F)3	F(CCFF)	F(CCFF)	107.0383	0.390	3	107.0383	0.152	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]2C)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]2C)(F)3	F(CCFF)	F(CCFF)	106.5087	0.519	9	106.5087	0.269	9	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]2C[6a])(F)3	F(CCFF)	F(CCFF)	C(CC[5a]2C[6a])(F)3	F(CCFF)	F(CCFF)	105.0413	0.670	3	105.0413	0.449	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]2N)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]2N)(F)3	F(CCFF)	F(CCFF)	106.4563	0.265	3	106.4563	0.070	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]2O)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]2O)(F)3	F(CCFF)	F(CCFF)	106.4847	0.492	3	106.4847	0.242	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]CC)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]CC)(F)3	F(CCFF)	F(CCFF)	106.9190	0.538	3	106.9190	0.289	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]CF)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]CF)(F)3	F(CCFF)	F(CCFF)	107.9960	1.103	41	107.9960	1.218	41	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]CH)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]CH)(F)3	F(CCFF)	F(CCFF)	106.1177	0.921	12	106.1177	0.848	12	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]CO)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]CO)(F)3	F(CCFF)	F(CCFF)	106.7492	0.461	11	106.7492	0.213	11	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]C[6a]C)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]C[6a]C)(F)3	F(CCFF)	F(CCFF)	106.9718	1.214	18	106.9718	1.474	18	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]C[6a]H)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]C[6a]H)(F)3	F(CCFF)	F(CCFF)	106.4233	0.358	3	106.4233	0.128	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]C[6a]N)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]C[6a]N)(F)3	F(CCFF)	F(CCFF)	106.5277	0.353	3	106.5277	0.125	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]C[6a]O)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]C[6a]O)(F)3	F(CCFF)	F(CCFF)	106.7197	0.356	3	106.7197	0.127	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]FF)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]FF)(F)3	F(CCFF)	F(CCFF)	111.2172	4.557	9	111.2172	20.770	9	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]HH)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]HH)(F)3	F(CCFF)	F(CCFF)	106.5644	0.463	24	106.5644	0.214	24	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]HN)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]HN)(F)3	F(CCFF)	F(CCFF)	106.3804	0.885	12	106.3804	0.783	12	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[5a]HO)(F)3	F(CCFF)	F(CCFF)	C(CC[5a]HO)(F)3	F(CCFF)	F(CCFF)	105.8041	1.550	12	105.8041	2.402	12	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6,6]HH)(F)3	F(CCFF)	F(CCFF)	C(CC[6,6]HH)(F)3	F(CCFF)	F(CCFF)	105.7697	0.854	9	105.7697	0.729	9	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6]CH)(F)3	F(CCFF)	F(CCFF)	C(CC[6]CH)(F)3	F(CCFF)	F(CCFF)	106.5142	0.950	6	106.5142	0.903	6	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6]CO)(F)3	F(CCFF)	F(CCFF)	C(CC[6]CO)(F)3	F(CCFF)	F(CCFF)	106.6067	0.648	45	106.6067	0.420	45	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6]FF)(F)3	F(CCFF)	F(CCFF)	C(CC[6]FF)(F)3	F(CCFF)	F(CCFF)	108.1910	0.903	3	108.1910	0.816	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6]HH)(F)3	F(CCFF)	F(CCFF)	C(CC[6]HH)(F)3	F(CCFF)	F(CCFF)	105.9444	1.179	39	105.9444	1.391	39	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6]HO)(F)3	F(CCFF)	F(CCFF)	C(CC[6]HO)(F)3	F(CCFF)	F(CCFF)	106.4813	0.679	6	106.4813	0.461	6	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6]RhO)(F)3	F(CCFF)	F(CCFF)	C(CC[6]RhO)(F)3	F(CCFF)	F(CCFF)	105.0307	0.556	3	105.0307	0.309	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]2C)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]2C)(F)3	F(CCFF)	F(CCFF)	106.6753	0.460	90	106.6753	0.212	90	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]2O)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]2O)(F)3	F(CCFF)	F(CCFF)	106.4489	1.318	9	106.4489	1.738	9	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]CC)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]CC)(F)3	F(CCFF)	F(CCFF)	106.0321	0.999	30	106.0321	0.998	30	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]CF)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]CF)(F)3	F(CCFF)	F(CCFF)	108.1088	0.597	23	108.1088	0.357	23	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]CH)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]CH)(F)3	F(CCFF)	F(CCFF)	106.4066	0.552	57	106.4066	0.305	57	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]CN)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]CN)(F)3	F(CCFF)	F(CCFF)	106.6619	0.835	18	106.6619	0.697	18	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]CO)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]CO)(F)3	F(CCFF)	F(CCFF)	106.8332	0.807	414	106.8332	0.651	414	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]CS)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]CS)(F)3	F(CCFF)	F(CCFF)	105.7267	0.803	3	105.7267	0.645	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]C[5]O)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]C[5]O)(F)3	F(CCFF)	F(CCFF)	106.9487	0.240	3	106.9487	0.058	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]FF)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]FF)(F)3	F(CCFF)	F(CCFF)	108.3682	0.375	12	108.3682	0.141	12	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]HH)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]HH)(F)3	F(CCFF)	F(CCFF)	106.1641	0.437	16	106.1641	0.191	16	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]HN)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]HN)(F)3	F(CCFF)	F(CCFF)	106.6094	0.576	9	106.6094	0.332	9	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]HO)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]HO)(F)3	F(CCFF)	F(CCFF)	106.4770	0.617	36	106.4770	0.381	36	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]HS)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]HS)(F)3	F(CCFF)	F(CCFF)	106.4265	0.464	6	106.4265	0.215	6	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]NS)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]NS)(F)3	F(CCFF)	F(CCFF)	106.3520	0.862	3	106.3520	0.743	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]N[5]O)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]N[5]O)(F)3	F(CCFF)	F(CCFF)	106.4734	0.451	9	106.4734	0.204	9	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]OO)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]OO)(F)3	F(CCFF)	F(CCFF)	107.5467	0.283	3	107.5467	0.080	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCoCF)(F)3	F(CCFF)	F(CCFF)	C(CCoCF)(F)3	F(CCFF)	F(CCFF)	106.6087	1.174	3	106.6087	1.377	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCoFF)(F)3	F(CCFF)	F(CCFF)	C(CCoFF)(F)3	F(CCFF)	F(CCFF)	107.0447	1.478	6	107.0447	2.185	6	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CCuFF)(F)3	F(CCFF)	F(CCFF)	C(CCuFF)(F)3	F(CCFF)	F(CCFF)	105.8563	0.300	3	105.8563	0.090	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CDyCO)(F)3	F(CCFF)	F(CCFF)	C(CDyCO)(F)3	F(CCFF)	F(CCFF)	106.4444	1.981	81	106.4444	3.925	81	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CFFP)(F)3	F(CCFF)	F(CCFF)	C(CFFP)(F)3	F(CCFF)	F(CCFF)	108.1603	1.155	212	108.1603	1.335	212	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CFFS)(F)3	F(CCFF)	F(CCFF)	C(CFFS)(F)3	F(CCFF)	F(CCFF)	108.3255	1.674	6	108.3255	2.803	6	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CFe2C)(F)3	F(CCFF)	F(CCFF)	C(CFe2C)(F)3	F(CCFF)	F(CCFF)	106.1507	0.331	3	106.1507	0.110	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CGdCO)(F)3	F(CCFF)	F(CCFF)	C(CGdCO)(F)3	F(CCFF)	F(CCFF)	106.9235	2.071	59	106.9235	4.290	59	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CHHI)(F)3	F(CCFF)	F(CCFF)	C(CHHI)(F)3	F(CCFF)	F(CCFF)	106.8567	0.700	6	106.8567	0.490	6	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CHHN)(F)3	F(CCFF)	F(CCFF)	C(CHHN)(F)3	F(CCFF)	F(CCFF)	106.6533	0.940	60	106.6533	0.884	60	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CHHO)(F)3	F(CCFF)	F(CCFF)	C(CHHO)(F)3	F(CCFF)	F(CCFF)	106.8579	1.407	625	106.8579	1.979	625	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CHHS)(F)3	F(CCFF)	F(CCFF)	C(CHHS)(F)3	F(CCFF)	F(CCFF)	106.3351	0.814	27	106.3351	0.662	27	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CIrCF)(F)3	F(CCFF)	F(CCFF)	C(CIrCF)(F)3	F(CCFF)	F(CCFF)	106.2449	0.861	12	106.2449	0.741	12	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CIrFF)(F)3	F(CCFF)	F(CCFF)	C(CIrFF)(F)3	F(CCFF)	F(CCFF)	106.4525	1.199	39	106.4525	1.438	39	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CIrFH)(F)3	F(CCFF)	F(CCFF)	C(CIrFH)(F)3	F(CCFF)	F(CCFF)	106.1777	0.309	3	106.1777	0.095	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CMoFF)(F)3	F(CCFF)	F(CCFF)	C(CMoFF)(F)3	F(CCFF)	F(CCFF)	106.8653	0.490	6	106.8653	0.240	6	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CN[5]HH)(F)3	F(CCFF)	F(CCFF)	C(CN[5]HH)(F)3	F(CCFF)	F(CCFF)	106.6480	1.304	21	106.6480	1.700	21	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CN[5a]HH)(F)3	F(CCFF)	F(CCFF)	C(CN[5a]HH)(F)3	F(CCFF)	F(CCFF)	107.1238	0.400	12	107.1238	0.160	12	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CN[6]HH)(F)3	F(CCFF)	F(CCFF)	C(CN[6]HH)(F)3	F(CCFF)	F(CCFF)	105.6130	2.263	4	105.6130	5.123	4	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CN[6a]HH)(F)3	F(CCFF)	F(CCFF)	C(CN[6a]HH)(F)3	F(CCFF)	F(CCFF)	106.7850	0.639	3	106.7850	0.408	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CNiFF)(F)3	F(CCFF)	F(CCFF)	C(CNiFF)(F)3	F(CCFF)	F(CCFF)	106.9215	1.177	6	106.9215	1.386	6	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CNiHH)(F)3	F(CCFF)	F(CCFF)	C(CNiHH)(F)3	F(CCFF)	F(CCFF)	104.4617	0.411	3	104.4617	0.169	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CPdFF)(F)3	F(CCFF)	F(CCFF)	C(CPdFF)(F)3	F(CCFF)	F(CCFF)	106.7283	0.969	3	106.7283	0.939	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CPdFH)(F)3	F(CCFF)	F(CCFF)	C(CPdFH)(F)3	F(CCFF)	F(CCFF)	105.3303	0.964	3	105.3303	0.929	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CPdHH)(F)3	F(CCFF)	F(CCFF)	C(CPdHH)(F)3	F(CCFF)	F(CCFF)	102.7373	0.389	3	102.7373	0.152	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CPt2C)(F)3	F(CCFF)	F(CCFF)	C(CPt2C)(F)3	F(CCFF)	F(CCFF)	105.6438	1.048	12	105.6438	1.098	12	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CPtFH)(F)3	F(CCFF)	F(CCFF)	C(CPtFH)(F)3	F(CCFF)	F(CCFF)	106.0237	1.717	3	106.0237	2.949	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CRhHH)(F)3	F(CCFF)	F(CCFF)	C(CRhHH)(F)3	F(CCFF)	F(CCFF)	104.7287	0.425	3	104.7287	0.181	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CRuOO)(F)3	F(CCFF)	F(CCFF)	C(CRuOO)(F)3	F(CCFF)	F(CCFF)	107.0933	0.580	3	107.0933	0.336	3	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CSiFF)(F)3	F(CCFF)	F(CCFF)	C(CSiFF)(F)3	F(CCFF)	F(CCFF)	108.3068	0.470	26	108.3068	0.220	26	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CTbCO)(F)3	F(CCFF)	F(CCFF)	C(CTbCO)(F)3	F(CCFF)	F(CCFF)	105.9954	2.654	9	105.9954	7.043	9	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CTe2C)(F)3	F(CCFF)	F(CCFF)	C(CTe2C)(F)3	F(CCFF)	F(CCFF)	106.6193	0.260	6	106.6193	0.067	6	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	C-4:	C-4:	C(CTiCO)(F)3	F(CCFF)	F(CCFF)	C(CTiCO)(F)3	F(CCFF)	F(CCFF)	107.0390	0.465	2	107.0390	0.216	2	107.2695	2.806	7028	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CCCO)(F)2(H)	F(CCFH)	F(CCFH)	C(CCCO)(F)2(H)	F(CCFH)	F(CCFH)	105.8210	0.082	2	105.8210	0.007	2	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CCFF)(F)2(H)	F(CCFH)	F(CCFH)	C(CCFF)(F)2(H)	F(CCFH)	F(CCFH)	107.4526	0.369	7	107.4526	0.136	7	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CCHH)(F)2(H)	F(CCFH)	F(CCFH)	C(CCHH)(F)2(H)	F(CCFH)	F(CCFH)	105.2882	0.504	6	105.2882	0.254	6	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CCHN)(F)2(H)	F(CCFH)	F(CCFH)	C(CCHN)(F)2(H)	F(CCFH)	F(CCFH)	106.6620	0.000	1	106.6620	0.000	1	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CCHO)(F)2(H)	F(CCFH)	F(CCFH)	C(CCHO)(F)2(H)	F(CCFH)	F(CCFH)	106.0880	0.385	3	106.0880	0.148	3	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[5]HH)(F)2(H)	F(CCFH)	F(CCFH)	C(CC[5]HH)(F)2(H)	F(CCFH)	F(CCFH)	105.2840	0.000	1	105.2840	0.000	1	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[5a]CC)(F)2(H)	F(CCFH)	F(CCFH)	C(CC[5a]CC)(F)2(H)	F(CCFH)	F(CCFH)	105.8030	0.000	1	105.8030	0.000	1	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[5a]CO)(F)2(H)	F(CCFH)	F(CCFH)	C(CC[5a]CO)(F)2(H)	F(CCFH)	F(CCFH)	106.0875	0.042	2	106.0875	0.002	2	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[5a]C[6a]N[5a])(F)2(H)	F(CCFH)	F(CCFH)	C(CC[5a]C[6a]N[5a])(F)2(H)	F(CCFH)	F(CCFH)	106.1430	0.000	1	106.1430	0.000	1	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[6]HH)(F)2(H)	F(CCFH)	F(CCFH)	C(CC[6]HH)(F)2(H)	F(CCFH)	F(CCFH)	106.3420	0.847	2	106.3420	0.718	2	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[6a]2C)(F)2(H)	F(CCFH)	F(CCFH)	C(CC[6a]2C)(F)2(H)	F(CCFH)	F(CCFH)	105.8870	0.000	1	105.8870	0.000	1	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[6a]CC)(F)2(H)	F(CCFH)	F(CCFH)	C(CC[6a]CC)(F)2(H)	F(CCFH)	F(CCFH)	106.4850	0.000	1	106.4850	0.000	1	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[6a]HN)(F)2(H)	F(CCFH)	F(CCFH)	C(CC[6a]HN)(F)2(H)	F(CCFH)	F(CCFH)	106.1690	0.000	1	106.1690	0.000	1	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CFFS)(F)2(H)	F(CCFH)	F(CCFH)	C(CFFS)(F)2(H)	F(CCFH)	F(CCFH)	106.7810	0.000	1	106.7810	0.000	1	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CHHN)(F)2(H)	F(CCFH)	F(CCFH)	C(CHHN)(F)2(H)	F(CCFH)	F(CCFH)	104.8200	1.045	5	104.8200	1.092	5	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CHHO)(F)2(H)	F(CCFH)	F(CCFH)	C(CHHO)(F)2(H)	F(CCFH)	F(CCFH)	105.4906	1.462	14	105.4906	2.138	14	105.8948	1.362	49	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:I-1:	C-4:	C-4:	C(CCFF)(F)2(I)	F(CCFI)	F(CCFI)	C(CCFF)(F)2(I)	F(CCFI)	F(CCFI)	107.0873	1.466	40	107.0873	2.148	40	107.2131	2.334	57	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:I-1:	C-4:	C-4:	C(CC[6a]HO)(F)2(I)	F(CCFI)	F(CCFI)	C(CC[6a]HO)(F)2(I)	F(CCFI)	F(CCFI)	106.1400	0.590	2	106.1400	0.348	2	107.2131	2.334	57	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:I-1:	C-4:	C-4:	C(CFFI)(F)2(I)	F(CCFI)	F(CCFI)	C(CFFI)(F)2(I)	F(CCFI)	F(CCFI)	107.6918	1.695	15	107.6918	2.873	15	107.2131	2.334	57	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3,5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(F)3	F(CC[3,5,6]FF)	F(CC[3,5,6]FF)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(F)3	F(CC[3,5,6]FF)	F(CC[3,5,6]FF)	106.1196	1.127	21	106.1196	1.269	21	106.1196	1.269	21	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[3,5]2C)(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[3,5]2C)(F)3	F(CC[3]FF)	F(CC[3]FF)	106.5840	3.092	3	106.5840	9.560	3	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[3,5]C[3]H)(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[3,5]C[3]H)(F)3	F(CC[3]FF)	F(CC[3]FF)	106.1325	0.688	6	106.1325	0.473	6	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[3,5]N[3,5]C[6a])(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[3,5]N[3,5]C[6a])(F)3	F(CC[3]FF)	F(CC[3]FF)	107.3713	0.532	3	107.3713	0.283	3	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[3,6]2C)(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[3,6]2C)(F)3	F(CC[3]FF)	F(CC[3]FF)	106.5668	0.494	6	106.5668	0.244	6	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[3]2C)(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[3]2C)(F)3	F(CC[3]FF)	F(CC[3]FF)	106.9450	0.204	3	106.9450	0.042	3	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[3]2C[5])(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[3]2C[5])(F)3	F(CC[3]FF)	F(CC[3]FF)	105.0653	0.863	3	105.0653	0.746	3	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[3]2H)(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[3]2H)(F)3	F(CC[3]FF)	F(CC[3]FF)	106.2601	2.467	33	106.2601	6.088	33	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[3]N[3]H)(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[3]N[3]H)(F)3	F(CC[3]FF)	F(CC[3]FF)	106.1482	1.889	15	106.1482	3.569	15	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[3]O[3]C)(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[3]O[3]C)(F)3	F(CC[3]FF)	F(CC[3]FF)	106.3385	0.756	6	106.3385	0.571	6	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[3]O[3]H)(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[3]O[3]H)(F)3	F(CC[3]FF)	F(CC[3]FF)	105.6933	1.432	3	105.6933	2.051	3	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[3]O[3]O)(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[3]O[3]O)(F)3	F(CC[3]FF)	F(CC[3]FF)	107.5737	0.411	3	107.5737	0.169	3	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[6a]C[3]2)(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[6a]C[3]2)(F)3	F(CC[3]FF)	F(CC[3]FF)	106.4680	0.333	3	106.4680	0.111	3	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[6a]C[3]O[3])(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[6a]C[3]O[3])(F)3	F(CC[3]FF)	F(CC[3]FF)	106.6152	0.715	6	106.6152	0.511	6	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3]C[6a]N[3]2)(F)3	F(CC[3]FF)	F(CC[3]FF)	C(C[3]C[6a]N[3]2)(F)3	F(CC[3]FF)	F(CC[3]FF)	107.0977	0.435	18	107.0977	0.190	18	106.4647	2.805	111	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[3]C[3]2H)(F)2(H)	F(CC[3]FH)	F(CC[3]FH)	C(C[3]C[3]2H)(F)2(H)	F(CC[3]FH)	F(CC[3]FH)	104.8090	0.222	2	104.8090	0.049	2	104.8090	0.049	2	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3x5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(F)3	F(CC[3x5,6]FF)	F(CC[3x5,6]FF)	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(F)3	F(CC[3x5,6]FF)	F(CC[3x5,6]FF)	106.7697	0.298	3	106.7697	0.089	3	106.7697	0.089	3	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3x6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3x6]C[5,6,6]C[6,6]N[6,6])(F)3	F(CC[3x6]FF)	F(CC[3x6]FF)	C(C[3x6]C[5,6,6]C[6,6]N[6,6])(F)3	F(CC[3x6]FF)	F(CC[3x6]FF)	106.6795	0.427	15	106.6795	0.182	15	106.6895	0.412	33	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3x6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3x6]C[6,6]2N[6,6])(F)3	F(CC[3x6]FF)	F(CC[3x6]FF)	C(C[3x6]C[6,6]2N[6,6])(F)3	F(CC[3x6]FF)	F(CC[3x6]FF)	107.0116	0.658	9	107.0116	0.433	9	106.6895	0.412	33	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3x6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3x6]C[6,6]3)(F)3	F(CC[3x6]FF)	F(CC[3x6]FF)	C(C[3x6]C[6,6]3)(F)3	F(CC[3x6]FF)	F(CC[3x6]FF)	105.9490	0.339	6	105.9490	0.115	6	106.6895	0.412	33	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[3x6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])(F)3	F(CC[3x6]FF)	F(CC[3x6]FF)	C(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])(F)3	F(CC[3x6]FF)	F(CC[3x6]FF)	107.2540	0.838	3	107.2540	0.703	3	106.6895	0.412	33	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4,5,5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4,5,5]C[4,5]2N[5,5])(F)3	F(CC[4,5,5]FF)	F(CC[4,5,5]FF)	C(C[4,5,5]C[4,5]2N[5,5])(F)3	F(CC[4,5,5]FF)	F(CC[4,5,5]FF)	106.8703	0.348	3	106.8703	0.121	3	106.8703	0.121	3	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4,5,5]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[4,5,5]C[4,5]2N[5,5])(F)2(H)	F(CC[4,5,5]FH)	F(CC[4,5,5]FH)	C(C[4,5,5]C[4,5]2N[5,5])(F)2(H)	F(CC[4,5,5]FH)	F(CC[4,5,5]FH)	106.8380	0.000	1	106.8380	0.000	1	106.8380	0.000	1	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4,5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4,5]C[4,5]C[4]N[5])(F)3	F(CC[4,5]FF)	F(CC[4,5]FF)	C(C[4,5]C[4,5]C[4]N[5])(F)3	F(CC[4,5]FF)	F(CC[4,5]FF)	106.5772	0.779	6	106.5772	0.607	6	106.5772	0.607	6	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4,6]C[6,6a]C[4,6]O[4])(F)3	F(CC[4,6]FF)	F(CC[4,6]FF)	C(C[4,6]C[6,6a]C[4,6]O[4])(F)3	F(CC[4,6]FF)	F(CC[4,6]FF)	106.6723	0.970	3	106.6723	0.941	3	106.8497	0.440	6	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4,6]C[6,6a]N[4,6]C[4])(F)3	F(CC[4,6]FF)	F(CC[4,6]FF)	C(C[4,6]C[6,6a]N[4,6]C[4])(F)3	F(CC[4,6]FF)	F(CC[4,6]FF)	107.0270	0.256	3	107.0270	0.065	3	106.8497	0.440	6	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]C[4,5,6]C[3x3]N[4])(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]C[4,5,6]C[3x3]N[4])(F)3	F(CC[4]FF)	F(CC[4]FF)	107.2320	0.178	3	107.2320	0.032	3	107.0591	0.523	147	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]C[4,5,6]N[4]C)(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]C[4,5,6]N[4]C)(F)3	F(CC[4]FF)	F(CC[4]FF)	106.9438	1.141	6	106.9438	1.302	6	107.0591	0.523	147	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]C[4,5]C[4]H)(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]C[4,5]C[4]H)(F)3	F(CC[4]FF)	F(CC[4]FF)	106.5822	0.822	6	106.5822	0.675	6	107.0591	0.523	147	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]C[4,5]O[4]C)(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]C[4,5]O[4]C)(F)3	F(CC[4]FF)	F(CC[4]FF)	107.7858	0.639	6	107.7858	0.408	6	107.0591	0.523	147	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]C[4]2Mo)(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]C[4]2Mo)(F)3	F(CC[4]FF)	F(CC[4]FF)	106.4137	0.905	7	106.4137	0.819	7	107.0591	0.523	147	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]C[4]2N)(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]C[4]2N)(F)3	F(CC[4]FF)	F(CC[4]FF)	106.7408	0.732	15	106.7408	0.535	15	107.0591	0.523	147	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]C[4]N[4]C)(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]C[4]N[4]C)(F)3	F(CC[4]FF)	F(CC[4]FF)	107.0284	0.566	22	107.0284	0.321	22	107.0591	0.523	147	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]C[4]N[4]H)(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]C[4]N[4]H)(F)3	F(CC[4]FF)	F(CC[4]FF)	106.5130	1.119	3	106.5130	1.251	3	107.0591	0.523	147	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]C[4]O[4]C)(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]C[4]O[4]C)(F)3	F(CC[4]FF)	F(CC[4]FF)	107.1991	0.672	49	107.1991	0.452	49	107.0591	0.523	147	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]C[4]O[4]H)(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]C[4]O[4]H)(F)3	F(CC[4]FF)	F(CC[4]FF)	107.3447	0.296	3	107.3447	0.088	3	107.0591	0.523	147	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]C[5a]C[4]O[4])(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]C[5a]C[4]O[4])(F)3	F(CC[4]FF)	F(CC[4]FF)	107.4207	0.434	3	107.4207	0.189	3	107.0591	0.523	147	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]C[6a]C[4]O[4])(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]C[6a]C[4]O[4])(F)3	F(CC[4]FF)	F(CC[4]FF)	107.2189	0.565	21	107.2189	0.320	21	107.0591	0.523	147	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[4]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[4]Ge[3,3,4]C[6a]O[4])(F)3	F(CC[4]FF)	F(CC[4]FF)	C(C[4]Ge[3,3,4]C[6a]O[4])(F)3	F(CC[4]FF)	F(CC[4]FF)	106.4367	0.610	3	106.4367	0.373	3	107.0591	0.523	147	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,5,3x6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,5,3x6]C[5,5,6,6]3)(F)3	F(CC[5,5,3x6]FF)	F(CC[5,5,3x6]FF)	C(C[5,5,3x6]C[5,5,6,6]3)(F)3	F(CC[5,5,3x6]FF)	F(CC[5,5,3x6]FF)	105.7748	0.444	12	105.7748	0.197	12	105.7748	0.197	12	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,5,6,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(F)3	F(CC[5,5,6,6]FF)	F(CC[5,5,6,6]FF)	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(F)3	F(CC[5,5,6,6]FF)	F(CC[5,5,6,6]FF)	106.0765	0.338	12	106.0765	0.114	12	106.0765	0.114	12	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(F)3	F(CC[5,5,6]FF)	F(CC[5,5,6]FF)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(F)3	F(CC[5,5,6]FF)	F(CC[5,5,6]FF)	106.5460	0.228	3	106.5460	0.052	3	106.9584	0.701	21	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,5,6]C[5,5,6,6]2O[5,5])(F)3	F(CC[5,5,6]FF)	F(CC[5,5,6]FF)	C(C[5,5,6]C[5,5,6,6]2O[5,5])(F)3	F(CC[5,5,6]FF)	F(CC[5,5,6]FF)	106.8854	0.815	15	106.8854	0.664	15	106.9584	0.701	21	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,5,6]C[5,5,6]O[5,6]2)(F)3	F(CC[5,5,6]FF)	F(CC[5,5,6]FF)	C(C[5,5,6]C[5,5,6]O[5,6]2)(F)3	F(CC[5,5,6]FF)	F(CC[5,5,6]FF)	107.7360	1.054	3	107.7360	1.111	3	106.9584	0.701	21	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,5]C[5,5]O[5]2)(F)3	F(CC[5,5]FF)	F(CC[5,5]FF)	C(C[5,5]C[5,5]O[5]2)(F)3	F(CC[5,5]FF)	F(CC[5,5]FF)	107.6373	0.277	3	107.6373	0.077	3	107.4217	0.224	21	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,5]C[5,6a]N[5,5]O[5])(F)3	F(CC[5,5]FF)	F(CC[5,5]FF)	C(C[5,5]C[5,6a]N[5,5]O[5])(F)3	F(CC[5,5]FF)	F(CC[5,5]FF)	107.3043	0.505	6	107.3043	0.255	6	107.4217	0.224	21	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,5]N[5,5]C[5]O[5])(F)3	F(CC[5,5]FF)	F(CC[5,5]FF)	C(C[5,5]N[5,5]C[5]O[5])(F)3	F(CC[5,5]FF)	F(CC[5,5]FF)	107.4264	0.507	12	107.4264	0.257	12	107.4217	0.224	21	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6,6]C[5,6,6]3)(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	C(C[5,6,6]C[5,6,6]3)(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	107.4856	1.355	9	107.4856	1.836	9	107.3515	0.724	394	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6,6]C[5,6,6a]2C[3x6])(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	C(C[5,6,6]C[5,6,6a]2C[3x6])(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	107.0190	0.270	3	107.0190	0.073	3	107.3515	0.724	394	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	107.4629	0.689	137	107.4629	0.474	137	107.3515	0.724	394	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6,6]C[5,6,6a]2C[6,6,6a])(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	C(C[5,6,6]C[5,6,6a]2C[6,6,6a])(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	107.2537	0.741	115	107.2537	0.549	115	107.3515	0.724	394	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6,6]C[5,6,6a]C[5,6,6]2)(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	C(C[5,6,6]C[5,6,6a]C[5,6,6]2)(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	107.3963	1.111	78	107.3963	1.234	78	107.3515	0.724	394	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6,6]C[5,6,6a]C[5,6,6]C[3x6])(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	C(C[5,6,6]C[5,6,6a]C[5,6,6]C[3x6])(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	107.1523	1.365	6	107.1523	1.862	6	107.3515	0.724	394	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6,6]C[5,6,6a]C[6,6,6a]C[5,6,6])(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	C(C[5,6,6]C[5,6,6a]C[6,6,6a]C[5,6,6])(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	107.2715	0.690	37	107.2715	0.476	37	107.3515	0.724	394	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6,6]C[6,6,6a]C[5,6,6]2)(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	C(C[5,6,6]C[6,6,6a]C[5,6,6]2)(F)3	F(CC[5,6,6]FF)	F(CC[5,6,6]FF)	106.9574	1.404	9	106.9574	1.972	9	107.3515	0.724	394	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6]C[5,5,6]C[5,6,6]H)(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	C(C[5,6]C[5,5,6]C[5,6,6]H)(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	105.7610	0.308	6	105.7610	0.095	6	106.6551	0.679	69	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	C(C[5,6]C[5,5,6]C[5,6]H)(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	106.4243	1.130	9	106.4243	1.276	9	106.6551	0.679	69	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6]C[5,5,6]O[5,6]C)(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	C(C[5,6]C[5,5,6]O[5,6]C)(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	107.0333	0.659	6	107.0333	0.435	6	106.6551	0.679	69	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6]C[5,6]C[6]O[5])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	C(C[5,6]C[5,6]C[6]O[5])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	107.5420	0.800	3	107.5420	0.640	3	106.6551	0.679	69	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6]C[5,6a]N[5,6]C[6])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	C(C[5,6]C[5,6a]N[5,6]C[6])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	106.7247	0.143	3	106.7247	0.021	3	106.6551	0.679	69	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6]C[6,6a]C[5,5]N[5,6])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	C(C[5,6]C[6,6a]C[5,5]N[5,6])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	107.1052	0.527	9	107.1052	0.278	9	106.6551	0.679	69	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6]C[6,6a]N[5,6]C[5])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	C(C[5,6]C[6,6a]N[5,6]C[5])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	106.6968	0.540	15	106.6968	0.291	15	106.6551	0.679	69	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6]N[5,6]C[5]C[6])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	C(C[5,6]N[5,6]C[5]C[6])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	105.8500	0.883	3	105.8500	0.779	3	106.6551	0.679	69	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6]N[5,6]C[6]O[5])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	C(C[5,6]N[5,6]C[6]O[5])(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	107.3717	0.765	3	107.3717	0.585	3	106.6551	0.679	69	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5,6]P[3x5,6]O[5,6]C)(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	C(C[5,6]P[3x5,6]O[5,6]C)(F)3	F(CC[5,6]FF)	F(CC[5,6]FF)	106.4796	0.893	12	106.4796	0.797	12	106.6551	0.679	69	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:Br-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]N[5]H)(Br)(F)2	F(CC[5]BrF)	F(CC[5]BrF)	C(C[5]C[5]N[5]H)(Br)(F)2	F(CC[5]BrF)	F(CC[5]BrF)	105.5700	0.000	1	105.5700	0.000	1	105.5700	0.000	1	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[3,3,6]C[5]N[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[3,3,6]C[5]N[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	106.6160	0.748	6	106.6160	0.560	6	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[3,5]N[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[3,5]N[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.0593	0.963	3	107.0593	0.928	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[3,5]N[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[3,5]N[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.8053	0.794	12	106.8053	0.630	12	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[3,5]N[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[3,5]N[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.5560	0.514	3	107.5560	0.264	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[4,5]N[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[4,5]N[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.7903	0.337	3	106.7903	0.114	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,5,6]N[5,5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,5,6]N[5,5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.5799	0.744	23	106.5799	0.554	23	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,5]2H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,5]2H)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.8500	0.321	3	106.8500	0.103	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,5]C[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,5]C[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.2347	0.228	3	106.2347	0.052	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,5]N[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,5]N[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.0043	0.066	3	107.0043	0.004	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,5]N[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,5]N[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.5114	0.333	9	107.5114	0.111	9	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,5]O[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,5]O[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.5740	0.735	3	107.5740	0.541	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,5]O[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,5]O[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.7523	0.441	3	106.7523	0.195	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,5a]C[5,5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,5a]C[5,5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.9987	0.287	3	106.9987	0.083	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,5a]C[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,5a]C[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.1800	0.144	6	106.1800	0.021	6	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6]2H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6]2H)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.4960	1.529	3	106.4960	2.338	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6]C[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6]C[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.5617	0.912	3	106.5617	0.831	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6]C[6a]C[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6]C[6a]C[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	106.8033	1.081	3	106.8033	1.169	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6]O[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6]O[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.8583	0.170	3	107.8583	0.029	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]C[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6a]C[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.6555	0.900	12	106.6555	0.810	12	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]C[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6a]C[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.4440	0.470	21	106.4440	0.221	21	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]C[5]N)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6a]C[5]N)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.1052	0.339	6	107.1052	0.115	6	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]C[6a]C[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6a]C[6a]C[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	106.2326	0.288	68	106.2326	0.083	68	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]C[6a]O[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6a]C[6a]O[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	106.1508	0.725	6	106.1508	0.526	6	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]N[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6a]N[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.5732	0.227	6	106.5732	0.052	6	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]N[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6a]N[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.6727	0.629	6	106.6727	0.396	6	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]O[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6a]O[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.0096	0.753	264	107.0096	0.567	264	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]O[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5,6a]O[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.9937	0.501	3	106.9937	0.251	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]2C)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]2C)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.3549	0.688	42	106.3549	0.474	42	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]2H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]2H)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.3788	0.704	56	106.3788	0.496	56	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]2O)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]2O)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.9557	0.953	6	106.9557	0.909	6	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]2Rh)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]2Rh)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.0949	2.121	12	106.0949	4.500	12	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]2Ru)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]2Ru)(F)3	F(CC[5]FF)	F(CC[5]FF)	105.9588	1.126	29	105.9588	1.268	29	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]N[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]N[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.6996	0.576	21	106.6996	0.332	21	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]N[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]N[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.7055	0.676	111	106.7055	0.457	111	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]N[5]N)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]N[5]N)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.1498	0.337	6	107.1498	0.114	6	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]N[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]N[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.0918	0.675	21	107.0918	0.456	21	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]O[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]O[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.9991	0.565	27	106.9991	0.319	27	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]O[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5]O[5]O)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.3953	0.208	12	107.3953	0.043	12	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5a]C[5]O[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[5a]C[5]O[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	107.2633	0.612	3	107.2633	0.374	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[6a]C[5]2)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[6a]C[5]2)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.1750	0.671	6	106.1750	0.450	6	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[6a]C[5]N[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[6a]C[5]N[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	106.8706	0.550	12	106.8706	0.303	12	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[6a]C[5]O[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[6a]C[5]O[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	107.1272	0.457	30	107.1272	0.209	30	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[6a]C[5]S[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[6a]C[5]S[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	106.1303	0.706	3	106.1303	0.499	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[6a]N[5]2)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[6a]N[5]2)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.7847	0.818	15	106.7847	0.669	15	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[6a]O[5]2)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]C[6a]O[5]2)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.3458	0.426	15	107.3458	0.182	15	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]N[3,5]C[6a]C[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]N[3,5]C[6a]C[5])(F)3	F(CC[5]FF)	F(CC[5]FF)	107.3377	0.466	3	107.3377	0.217	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]N[5,5a]O[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]N[5,5a]O[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.9643	0.078	3	107.9643	0.006	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]N[5,6]C[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]N[5,6]C[5]C)(F)3	F(CC[5]FF)	F(CC[5]FF)	106.3985	0.736	12	106.3985	0.542	12	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]N[5]O[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]N[5]O[5]H)(F)3	F(CC[5]FF)	F(CC[5]FF)	107.3043	0.618	3	107.3043	0.382	3	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[5]O[5]2C)(F)3	F(CC[5]FF)	F(CC[5]FF)	C(C[5]O[5]2C)(F)3	F(CC[5]FF)	F(CC[5]FF)	108.0711	0.438	12	108.0711	0.192	12	106.7706	0.640	947	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[5]C[5]N[5]H)(F)2(H)	F(CC[5]FH)	F(CC[5]FH)	C(C[5]C[5]N[5]H)(F)2(H)	F(CC[5]FH)	F(CC[5]FH)	106.3420	0.532	2	106.3420	0.283	2	106.6524	0.259	5	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]O)(F)2(H)	F(CC[5]FH)	F(CC[5]FH)	C(C[5]C[5]O[5]O)(F)2(H)	F(CC[5]FH)	F(CC[5]FH)	107.3520	0.000	1	107.3520	0.000	1	106.6524	0.259	5	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[5]N[5]O[5]C)(F)2(H)	F(CC[5]FH)	F(CC[5]FH)	C(C[5]N[5]O[5]C)(F)2(H)	F(CC[5]FH)	F(CC[5]FH)	106.4260	0.000	1	106.4260	0.000	1	106.6524	0.259	5	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[5]O[5]2C)(F)2(H)	F(CC[5]FH)	F(CC[5]FH)	C(C[5]O[5]2C)(F)2(H)	F(CC[5]FH)	F(CC[5]FH)	106.8000	0.000	1	106.8000	0.000	1	106.6524	0.259	5	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6,6]C[6,6]O[6]2)(F)3	F(CC[6,6]FF)	F(CC[6,6]FF)	C(C[6,6]C[6,6]O[6]2)(F)3	F(CC[6,6]FF)	F(CC[6,6]FF)	107.4324	0.358	12	107.4324	0.128	12	107.2143	0.245	21	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6,6]C[6,6a]2O[6,6])(F)3	F(CC[6,6]FF)	F(CC[6,6]FF)	C(C[6,6]C[6,6a]2O[6,6])(F)3	F(CC[6,6]FF)	F(CC[6,6]FF)	106.5493	0.419	3	106.5493	0.175	3	107.2143	0.245	21	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6,6]C[6,6a]N[6,6]C[6])(F)3	F(CC[6,6]FF)	F(CC[6,6]FF)	C(C[6,6]C[6,6a]N[6,6]C[6])(F)3	F(CC[6,6]FF)	F(CC[6,6]FF)	106.7660	0.414	3	106.7660	0.172	3	107.2143	0.245	21	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6,6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6,6]O[6,6]N[6]O[6])(F)3	F(CC[6,6]FF)	F(CC[6,6]FF)	C(C[6,6]O[6,6]N[6]O[6])(F)3	F(CC[6,6]FF)	F(CC[6,6]FF)	107.4553	0.246	3	107.4553	0.061	3	107.2143	0.245	21	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[3,6]O[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[3,6]O[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.7038	0.337	6	106.7038	0.113	6	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[5,6]C[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[5,6]C[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	105.9507	0.715	3	105.9507	0.511	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[5,6]O[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[5,6]O[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.2271	0.795	12	106.2271	0.632	12	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[5,6]O[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[5,6]O[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	107.0513	0.478	3	107.0513	0.229	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[5a,6]C[5a]N[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[5a,6]C[5a]N[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	105.8987	0.572	3	105.8987	0.327	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[5a,6]C[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[5a,6]C[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	105.3280	0.683	3	105.3280	0.466	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[5a,6]C[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[5a,6]C[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.6957	0.635	3	106.6957	0.403	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[5a,6]N[6]C)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[5a,6]N[6]C)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.3693	0.370	3	106.3693	0.137	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[5a]C[6]N[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[5a]C[6]N[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	107.2950	0.144	3	107.2950	0.021	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[5a]C[6]S[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[5a]C[6]S[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	106.6035	0.392	6	106.6035	0.154	6	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6]C[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6]C[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	105.6993	0.642	3	105.6993	0.412	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6]C[6a]C[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6]C[6a]C[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	106.4197	0.204	3	106.4197	0.042	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]2H)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6a]2H)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.4119	0.495	17	106.4119	0.245	17	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]2O)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6a]2O)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.8183	0.203	3	106.8183	0.041	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]C[5,6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6a]C[5,6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.3393	0.336	3	106.3393	0.113	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]C[6,6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6a]C[6,6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.0817	0.295	3	106.0817	0.087	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]C[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6a]C[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.6570	0.528	6	106.6570	0.278	6	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]C[6a]N[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6a]C[6a]N[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	106.8870	0.453	3	106.8870	0.205	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]C[6a]O[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6a]C[6a]O[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	107.4243	1.698	3	107.4243	2.883	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]N[6]C)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6a]N[6]C)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.5146	0.824	12	106.5146	0.679	12	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]N[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6a]N[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	107.5163	0.765	6	107.5163	0.585	6	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]N[6]P)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6a]N[6]P)(F)3	F(CC[6]FF)	F(CC[6]FF)	107.1107	0.635	3	107.1107	0.403	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]O[6]C)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6a]O[6]C)(F)3	F(CC[6]FF)	F(CC[6]FF)	107.2054	0.603	17	107.2054	0.364	17	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]O[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6,6a]O[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	107.1840	0.605	11	107.1840	0.366	11	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2C)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]2C)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.0780	0.315	3	106.0780	0.099	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2Cr)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]2Cr)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.4548	0.521	6	106.4548	0.271	6	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2H)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]2H)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.1285	0.634	62	106.1285	0.402	62	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2Mo)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]2Mo)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.5220	0.644	6	106.5220	0.415	6	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2N)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]2N)(F)3	F(CC[6]FF)	F(CC[6]FF)	107.0944	0.557	12	107.0944	0.311	12	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2Ni)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]2Ni)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.0062	0.401	9	106.0062	0.161	9	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2O)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]2O)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.9138	0.717	49	106.9138	0.514	49	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2Ru)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]2Ru)(F)3	F(CC[6]FF)	F(CC[6]FF)	105.6005	1.372	6	105.6005	1.883	6	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2S[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]2S[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	106.2983	0.294	3	106.2983	0.087	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]N[6]C)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]N[6]C)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.8739	0.424	9	106.8739	0.180	9	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]N[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]N[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.7922	1.020	18	106.7922	1.040	18	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]N[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]N[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	107.1250	0.450	47	107.1250	0.203	47	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]O[6]C)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]O[6]C)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.8520	0.610	102	106.8520	0.372	102	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]O[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]O[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.9317	0.818	39	106.9317	0.669	39	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]O[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]O[6]O)(F)3	F(CC[6]FF)	F(CC[6]FF)	107.1573	0.755	57	107.1573	0.569	57	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]S[6]C)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]S[6]C)(F)3	F(CC[6]FF)	F(CC[6]FF)	107.1923	0.415	12	107.1923	0.172	12	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]S[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6]S[6]H)(F)3	F(CC[6]FF)	F(CC[6]FF)	107.3095	0.818	6	107.3095	0.670	6	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6a]C[6]N[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6a]C[6]N[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	106.7322	0.725	6	106.7322	0.525	6	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6a]C[6]O[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6a]C[6]O[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	106.9212	0.720	30	106.9212	0.518	30	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6a]N[6]2)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6a]N[6]2)(F)3	F(CC[6]FF)	F(CC[6]FF)	106.9463	0.298	6	106.9463	0.089	6	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]C[6a]O[6]2)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]C[6a]O[6]2)(F)3	F(CC[6]FF)	F(CC[6]FF)	107.0515	0.387	6	107.0515	0.150	6	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]N[5a,6]C[5a]O[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]N[5a,6]C[5a]O[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	107.5855	0.651	6	107.5855	0.424	6	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]N[5a,6]C[6a]N[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]N[5a,6]C[6a]N[6])(F)3	F(CC[6]FF)	F(CC[6]FF)	106.3673	0.347	6	106.3673	0.121	6	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]N[6]2C)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]N[6]2C)(F)3	F(CC[6]FF)	F(CC[6]FF)	107.4350	0.583	26	107.4350	0.340	26	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(C[6]N[6]2H)(F)3	F(CC[6]FF)	F(CC[6]FF)	C(C[6]N[6]2H)(F)3	F(CC[6]FF)	F(CC[6]FF)	107.0637	0.662	3	107.0637	0.438	3	106.8106	0.579	673	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[6]C[6]2C)(F)2(H)	F(CC[6]FH)	F(CC[6]FH)	C(C[6]C[6]2C)(F)2(H)	F(CC[6]FH)	F(CC[6]FH)	105.3050	1.034	2	105.3050	1.069	2	105.3050	1.069	2	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:Br-1:F-1:F-1:	C-4:	C-4:	C(PC[6a]2Rh)(Br)(F)2	F(CBrFP)	F(CBrFP)	C(PC[6a]2Rh)(Br)(F)2	F(CBrFP)	F(CBrFP)	107.0600	0.000	1	107.0600	0.000	1	106.6355	0.360	2	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:Br-1:F-1:F-1:	C-4:	C-4:	C(PC[6a]2S)(Br)(F)2	F(CBrFP)	F(CBrFP)	C(PC[6a]2S)(Br)(F)2	F(CBrFP)	F(CBrFP)	106.2110	0.000	1	106.2110	0.000	1	106.6355	0.360	2	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:F-1:	C-4:	C-4:	C(PC3)(F)3	F(CFFP)	F(CFFP)	C(PC3)(F)3	F(CFFP)	F(CFFP)	109.6380	0.367	9	109.6380	0.135	9	107.1973	0.953	667	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:F-1:	C-4:	C-4:	C(PCHW)(F)3	F(CFFP)	F(CFFP)	C(PCHW)(F)3	F(CFFP)	F(CFFP)	107.3982	1.276	6	107.3982	1.628	6	107.1973	0.953	667	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:F-1:	C-4:	C-4:	C(PC[5]PdC)(F)3	F(CFFP)	F(CFFP)	C(PC[5]PdC)(F)3	F(CFFP)	F(CFFP)	107.2421	0.749	18	107.2421	0.562	18	107.1973	0.953	667	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:F-1:	C-4:	C-4:	C(PC[5]PtC)(F)3	F(CFFP)	F(CFFP)	C(PC[5]PtC)(F)3	F(CFFP)	F(CFFP)	107.4989	0.890	12	107.4989	0.793	12	107.1973	0.953	667	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:F-1:	C-4:	C-4:	C(PC[6a]3)(F)3	F(CFFP)	F(CFFP)	C(PC[6a]3)(F)3	F(CFFP)	F(CFFP)	108.0120	0.336	6	108.0120	0.113	6	107.1973	0.953	667	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:F-1:	C-4:	C-4:	C(PC[6a]C[5]Pd)(F)3	F(CFFP)	F(CFFP)	C(PC[6a]C[5]Pd)(F)3	F(CFFP)	F(CFFP)	106.4580	0.162	3	106.4580	0.026	3	107.1973	0.953	667	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:F-1:	C-4:	C-4:	C(PC[6a]C[5]Pt)(F)3	F(CFFP)	F(CFFP)	C(PC[6a]C[5]Pt)(F)3	F(CFFP)	F(CFFP)	106.5105	1.087	6	106.5105	1.181	6	107.1973	0.953	667	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:F-1:	C-4:	C-4:	C(PC[6a]PdC)(F)3	F(CFFP)	F(CFFP)	C(PC[6a]PdC)(F)3	F(CFFP)	F(CFFP)	107.3698	0.362	6	107.3698	0.131	6	107.1973	0.953	667	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:F-1:	C-4:	C-4:	C(PIrCC)(F)3	F(CFFP)	F(CFFP)	C(PIrCC)(F)3	F(CFFP)	F(CFFP)	107.1254	0.944	342	107.1254	0.890	342	107.1973	0.953	667	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:F-1:	C-4:	C-4:	C(PNiCO)(F)3	F(CFFP)	F(CFFP)	C(PNiCO)(F)3	F(CFFP)	F(CFFP)	107.2696	0.441	22	107.2696	0.194	22	107.1973	0.953	667	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:F-1:	C-4:	C-4:	C(POsCC)(F)3	F(CFFP)	F(CFFP)	C(POsCC)(F)3	F(CFFP)	F(CFFP)	107.3213	0.919	47	107.3213	0.844	47	107.1973	0.953	667	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:F-1:	C-4:	C-4:	C(PRuCC)(F)3	F(CFFP)	F(CFFP)	C(PRuCC)(F)3	F(CFFP)	F(CFFP)	107.1533	1.006	184	107.1533	1.013	184	107.1973	0.953	667	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:F-1:	C-4:	C-4:	C(PRuCO)(F)3	F(CFFP)	F(CFFP)	C(PRuCO)(F)3	F(CFFP)	F(CFFP)	106.8785	0.485	6	106.8785	0.235	6	107.1973	0.953	667	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P-4:F-1:F-1:H-1:	C-4:	C-4:	C(PC[6a]3)(F)2(H)	F(CFHP)	F(CFHP)	C(PC[6a]3)(F)2(H)	F(CFHP)	F(CFHP)	105.1060	0.000	1	105.1060	0.000	1	105.1060	0.000	1	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	P[5]-4:F-1:F-1:H-1:	C-4:	C-4:	C(P[5]C[5,6a]C[5]O)(F)2(H)	F(CP[5]FH)	F(CP[5]FH)	C(P[5]C[5,6a]C[5]O)(F)2(H)	F(CP[5]FH)	F(CP[5]FH)	106.8190	0.383	2	106.8190	0.147	2	106.8190	0.147	2	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S-4:F-1:F-1:F-1:	C-4:	C-4:	C(SCOO)(F)3	F(CFFS)	F(CFFS)	C(SCOO)(F)3	F(CFFS)	F(CFFS)	108.3904	0.716	206	108.3904	0.513	206	107.5138	3.775	12877	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S-4:F-1:F-1:F-1:	C-4:	C-4:	C(SC[4]OO)(F)3	F(CFFS)	F(CFFS)	C(SC[4]OO)(F)3	F(CFFS)	F(CFFS)	108.8437	0.721	3	108.8437	0.520	3	107.5138	3.775	12877	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S-4:F-1:F-1:F-1:	C-4:	C-4:	C(SC[5]OO)(F)3	F(CFFS)	F(CFFS)	C(SC[5]OO)(F)3	F(CFFS)	F(CFFS)	108.3850	0.611	3	108.3850	0.373	3	107.5138	3.775	12877	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S-4:F-1:F-1:F-1:	C-4:	C-4:	C(SC[6]OO)(F)3	F(CFFS)	F(CFFS)	C(SC[6]OO)(F)3	F(CFFS)	F(CFFS)	108.7417	0.737	9	108.7417	0.544	9	107.5138	3.775	12877	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S-4:F-1:F-1:F-1:	C-4:	C-4:	C(SC[6a]OO)(F)3	F(CFFS)	F(CFFS)	C(SC[6a]OO)(F)3	F(CFFS)	F(CFFS)	108.4595	1.182	12	108.4595	1.396	12	107.5138	3.775	12877	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S-4:F-1:F-1:F-1:	C-4:	C-4:	C(SFFN)(F)3	F(CFFS)	F(CFFS)	C(SFFN)(F)3	F(CFFS)	F(CFFS)	107.8927	1.571	12	107.8927	2.468	12	107.5138	3.775	12877	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S-4:F-1:F-1:F-1:	C-4:	C-4:	C(SNOO)(F)3	F(CFFS)	F(CFFS)	C(SNOO)(F)3	F(CFFS)	F(CFFS)	108.2662	1.529	1655	108.2662	2.339	1655	107.5138	3.775	12877	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S-4:F-1:F-1:F-1:	C-4:	C-4:	C(SN[5]OO)(F)3	F(CFFS)	F(CFFS)	C(SN[5]OO)(F)3	F(CFFS)	F(CFFS)	108.3574	0.767	21	108.3574	0.588	21	107.5138	3.775	12877	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S-4:F-1:F-1:F-1:	C-4:	C-4:	C(SN[5a]OO)(F)3	F(CFFS)	F(CFFS)	C(SN[5a]OO)(F)3	F(CFFS)	F(CFFS)	109.7193	0.323	3	109.7193	0.104	3	107.5138	3.775	12877	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S-4:F-1:F-1:F-1:	C-4:	C-4:	C(SN[6,6]OO)(F)3	F(CFFS)	F(CFFS)	C(SN[6,6]OO)(F)3	F(CFFS)	F(CFFS)	108.5858	0.715	6	108.5858	0.512	6	107.5138	3.775	12877	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S-4:F-1:F-1:F-1:	C-4:	C-4:	C(SN[6]OO)(F)3	F(CFFS)	F(CFFS)	C(SN[6]OO)(F)3	F(CFFS)	F(CFFS)	108.8095	0.552	30	108.8095	0.304	30	107.5138	3.775	12877	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S-4:F-1:F-1:F-1:	C-4:	C-4:	C(SO3)(F)3	F(CFFS)	F(CFFS)	C(SO3)(F)3	F(CFFS)	F(CFFS)	107.3737	1.988	10917	107.3737	3.951	10917	107.5138	3.775	12877	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S-4:F-1:F-1:H-1:	C-4:	C-4:	C(SC[6a]NO)(F)2(H)	F(CFHS)	F(CFHS)	C(SC[6a]NO)(F)2(H)	F(CFHS)	F(CFHS)	107.6760	0.000	1	107.6760	0.000	1	107.6760	0.000	1	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S[5]-4:F-1:F-1:F-1:	C-4:	C-4:	C(S[5]C[5,6a]N[5]O)(F)3	F(CS[5]FF)	F(CS[5]FF)	C(S[5]C[5,6a]N[5]O)(F)3	F(CS[5]FF)	F(CS[5]FF)	108.6684	0.788	5	108.6684	0.621	5	108.6684	0.621	5	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:1:1:1:	4:	4:	S[6]-4:F-1:F-1:F-1:	C-4:	C-4:	C(S[6]C[6,6a]N[6]O)(F)3	F(CS[6]FF)	F(CS[6]FF)	C(S[6]C[6,6a]N[6]O)(F)3	F(CS[6]FF)	F(CS[6]FF)	108.7513	0.259	3	108.7513	0.067	3	108.7513	0.067	3	107.3527	3.119	23260	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:2:1:1:	4:	4:	C-4:C-2:F-1:F-1:	C-4:	C-4:	C(CCCH)(CC)(F)2	F(CCCF)	F(CCCF)	C(CCCH)(CC)(F)2	F(CCCF)	F(CCCF)	104.1910	0.112	2	104.1910	0.012	2	105.5900	5.878	3	106.1388	2.750	17	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:2:1:1:	4:	4:	C-4:C-2:F-1:F-1:	C-4:	C-4:	C(CCFF)(CN)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CN)(F)2	F(CCCF)	F(CCCF)	108.3880	0.000	1	108.3880	0.000	1	105.5900	5.878	3	106.1388	2.750	17	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:2:1:1:	4:	4:	C-4:F-2:F-1:F-1:	C-4:	C-4:	C(CCCO)(FBa)(F)2	F(CCFF)	F(CCFF)	C(CCCO)(FBa)(F)2	F(CCFF)	F(CCFF)	109.0490	0.443	2	109.0490	0.196	2	109.0490	0.196	2	106.1388	2.750	17	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:2:1:1:	4:	4:	C-4:N-2:F-1:F-1:	C-4:	C-4:	C(CC[6a]HH)(NO)(F)2	F(CCFN)	F(CCFN)	C(CC[6a]HH)(NO)(F)2	F(CCFN)	F(CCFN)	106.4450	0.000	1	106.4450	0.000	1	106.4450	0.000	1	106.1388	2.750	17	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:2:1:1:	4:	4:	C-4:O-2:F-1:F-1:	C-4:	C-4:	C(CFFO)(OC)(F)2	F(CCFO)	F(CCFO)	C(CFFO)(OC)(F)2	F(CCFO)	F(CCFO)	107.6095	0.008	2	107.6095	0.000	2	106.3453	1.126	6	106.1388	2.750	17	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:2:1:1:	4:	4:	C-4:O-2:F-1:F-1:	C-4:	C-4:	C(CHHO)(OC)(F)2	F(CCFO)	F(CCFO)	C(CHHO)(OC)(F)2	F(CCFO)	F(CCFO)	106.1145	0.405	2	106.1145	0.164	2	106.3453	1.126	6	106.1388	2.750	17	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:2:1:1:	4:	4:	C-4:O-2:F-1:F-1:	C-4:	C-4:	C(CN[5a]FF)(OC[6a])(F)2	F(CCFO)	F(CCFO)	C(CN[5a]FF)(OC[6a])(F)2	F(CCFO)	F(CCFO)	105.3120	0.164	2	105.3120	0.027	2	106.3453	1.126	6	106.1388	2.750	17	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:2:1:1:	4:	4:	C-4:S-2:F-1:F-1:	C-4:	C-4:	C(CC[6a]HH)(SC[6a])(F)2	F(CCFS)	F(CCFS)	C(CC[6a]HH)(SC[6a])(F)2	F(CCFS)	F(CCFS)	104.4660	0.000	1	104.4660	0.000	1	105.1340	0.892	2	106.1388	2.750	17	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:2:1:1:	4:	4:	C-4:S-2:F-1:F-1:	C-4:	C-4:	C(CN[5a]FF)(SC[6a])(F)2	F(CCFS)	F(CCFS)	C(CN[5a]FF)(SC[6a])(F)2	F(CCFS)	F(CCFS)	105.8020	0.000	1	105.8020	0.000	1	105.1340	0.892	2	106.1388	2.750	17	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:2:1:1:	4:	4:	C[5]-4:S-2:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,5,6]O[5]O)(SC[6a])(F)2	F(CC[5]FS)	F(CC[5]FS)	C(C[5]C[5,5,6]O[5]O)(SC[6a])(F)2	F(CC[5]FS)	F(CC[5]FS)	104.8890	0.000	1	104.8890	0.000	1	104.8890	0.000	1	106.1388	2.750	17	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:2:1:1:	4:	4:	P-4:C-2:F-1:F-1:	C-4:	C-4:	C(PO3)(CC)(F)2	F(CCFP)	F(CCFP)	C(PO3)(CC)(F)2	F(CCFP)	F(CCFP)	105.5120	0.000	1	105.5120	0.000	1	105.5120	0.000	1	106.1388	2.750	17	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:2:1:1:	4:	4:	P-4:S-2:F-1:F-1:	C-4:	C-4:	C(PO3)(SC)(F)2	F(CFPS)	F(CFPS)	C(PO3)(SC)(F)2	F(CFPS)	F(CFPS)	104.3050	0.000	1	104.3050	0.000	1	104.3050	0.000	1	106.1388	2.750	17	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CBrFF)(CCH)(F)2	F(CCCF)	F(CCCF)	C(CBrFF)(CCH)(F)2	F(CCCF)	F(CCCF)	106.4450	0.000	1	106.4450	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCFF)(CCC)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CCC)(F)2	F(CCCF)	F(CCCF)	105.9727	0.206	3	105.9727	0.042	3	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCFF)(CCF)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CCF)(F)2	F(CCCF)	F(CCCF)	107.2990	0.440	4	107.2990	0.194	4	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCFF)(CCH)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CCH)(F)2	F(CCCF)	F(CCCF)	105.9702	0.773	6	105.9702	0.598	6	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCFF)(CCO)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CCO)(F)2	F(CCCF)	F(CCCF)	107.1325	0.741	8	107.1325	0.548	8	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCFF)(CClC)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CClC)(F)2	F(CCCF)	F(CCCF)	106.0420	0.000	1	106.0420	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCFF)(CMoO)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CMoO)(F)2	F(CCCF)	F(CCCF)	107.1550	0.000	2	107.1550	0.000	2	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCFF)(CNN)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CNN)(F)2	F(CCCF)	F(CCCF)	106.6902	1.019	51	106.6902	1.038	51	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCFF)(CNO)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CNO)(F)2	F(CCCF)	F(CCCF)	108.0273	0.238	7	108.0273	0.056	7	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCFF)(COO)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(COO)(F)2	F(CCCF)	F(CCCF)	107.0385	0.989	26	107.0385	0.978	26	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCHH)(CCC)(F)2	F(CCCF)	F(CCCF)	C(CCHH)(CCC)(F)2	F(CCCF)	F(CCCF)	104.0555	0.547	2	104.0555	0.299	2	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCHH)(CNO)(F)2	F(CCCF)	F(CCCF)	C(CCHH)(CNO)(F)2	F(CCCF)	F(CCCF)	104.7540	0.000	1	104.7540	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCHH)(COO)(F)2	F(CCCF)	F(CCCF)	C(CCHH)(COO)(F)2	F(CCCF)	F(CCCF)	105.4693	0.700	4	105.4693	0.490	4	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCHN)(COO)(F)2	F(CCCF)	F(CCCF)	C(CCHN)(COO)(F)2	F(CCCF)	F(CCCF)	105.8860	0.000	1	105.8860	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCHO)(CCO)(F)2	F(CCCF)	F(CCCF)	C(CCHO)(CCO)(F)2	F(CCCF)	F(CCCF)	105.5080	0.396	5	105.5080	0.157	5	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CCOO)(CCO)(F)2	F(CCCF)	F(CCCF)	C(CCOO)(CCO)(F)2	F(CCCF)	F(CCCF)	106.6380	0.000	1	106.6380	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[5]HH)(COO)(F)2	F(CCCF)	F(CCCF)	C(CC[5]HH)(COO)(F)2	F(CCCF)	F(CCCF)	105.2145	0.442	11	105.2145	0.195	11	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[5]HN)(COO)(F)2	F(CCCF)	F(CCCF)	C(CC[5]HN)(COO)(F)2	F(CCCF)	F(CCCF)	106.2570	0.024	2	106.2570	0.001	2	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[5a]HH)(COO)(F)2	F(CCCF)	F(CCCF)	C(CC[5a]HH)(COO)(F)2	F(CCCF)	F(CCCF)	104.3800	0.000	1	104.3800	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6,6]HH)(COO)(F)2	F(CCCF)	F(CCCF)	C(CC[6,6]HH)(COO)(F)2	F(CCCF)	F(CCCF)	105.0240	0.000	1	105.0240	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6]HH)(COO)(F)2	F(CCCF)	F(CCCF)	C(CC[6]HH)(COO)(F)2	F(CCCF)	F(CCCF)	105.1710	0.000	1	105.1710	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6]HN)(CNO)(F)2	F(CCCF)	F(CCCF)	C(CC[6]HN)(CNO)(F)2	F(CCCF)	F(CCCF)	105.5955	0.161	2	105.5955	0.026	2	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6a]2H)(CN[6]O)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]2H)(CN[6]O)(F)2	F(CCCF)	F(CCCF)	104.4970	0.000	1	104.4970	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6a]2H)(COO)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]2H)(COO)(F)2	F(CCCF)	F(CCCF)	105.1100	0.000	1	105.1100	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6a]CH)(CC[6a]O)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]CH)(CC[6a]O)(F)2	F(CCCF)	F(CCCF)	104.4640	0.000	1	104.4640	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6a]CH)(CN[6]O)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]CH)(CN[6]O)(F)2	F(CCCF)	F(CCCF)	105.1160	0.000	1	105.1160	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6a]CO)(CNO)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]CO)(CNO)(F)2	F(CCCF)	F(CCCF)	105.2465	0.469	2	105.2465	0.220	2	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6a]CO)(COO)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]CO)(COO)(F)2	F(CCCF)	F(CCCF)	105.6495	0.340	2	105.6495	0.116	2	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6a]FF)(CFF)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]FF)(CFF)(F)2	F(CCCF)	F(CCCF)	108.1380	0.000	1	108.1380	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6a]HH)(COO)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]HH)(COO)(F)2	F(CCCF)	F(CCCF)	105.3370	0.000	1	105.3370	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6a]HN)(CCO)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]HN)(CCO)(F)2	F(CCCF)	F(CCCF)	105.5100	0.000	1	105.5100	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6a]HN)(CC[6a]O)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]HN)(CC[6a]O)(F)2	F(CCCF)	F(CCCF)	105.7223	0.748	3	105.7223	0.560	3	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6a]HO)(CCO)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]HO)(CCO)(F)2	F(CCCF)	F(CCCF)	105.9980	0.000	1	105.9980	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CC[6a]N[5]H)(COO)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]N[5]H)(COO)(F)2	F(CCCF)	F(CCCF)	105.9600	0.000	1	105.9600	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CF3)(CCF)(F)2	F(CCCF)	F(CCCF)	C(CF3)(CCF)(F)2	F(CCCF)	F(CCCF)	108.0660	0.000	1	108.0660	0.000	1	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CF3)(CCO)(F)2	F(CCCF)	F(CCCF)	C(CF3)(CCO)(F)2	F(CCCF)	F(CCCF)	106.8027	0.755	3	106.8027	0.570	3	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CF3)(CNO)(F)2	F(CCCF)	F(CCCF)	C(CF3)(CNO)(F)2	F(CCCF)	F(CCCF)	106.8335	0.545	2	106.8335	0.297	2	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:C-3:F-1:F-1:	C-4:	C-4:	C(CF3)(COO)(F)2	F(CCCF)	F(CCCF)	C(CF3)(COO)(F)2	F(CCCF)	F(CCCF)	106.6840	1.647	12	106.6840	2.713	12	106.4518	1.357	175	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:P-3:F-1:F-1:	C-4:	C-4:	C(CF3)(PCC)(F)2	F(CCFP)	F(CCFP)	C(CF3)(PCC)(F)2	F(CCFP)	F(CCFP)	107.9770	0.000	1	107.9770	0.000	1	107.9770	0.000	1	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C-4:S-3:F-1:F-1:	C-4:	C-4:	C(CCFF)(SNO)(F)2	F(CCFS)	F(CCFS)	C(CCFF)(SNO)(F)2	F(CCFS)	F(CCFS)	107.7240	0.000	1	107.7240	0.000	1	107.7240	0.000	1	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C[5]-4:C-3:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]C[5]N[5])(COO)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5,6a]C[5]N[5])(COO)(F)2	F(CC[5]CF)	F(CC[5]CF)	105.5890	0.000	1	105.5890	0.000	1	106.0857	0.186	3	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C[5]-4:C-3:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]C[5]O)(COO)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5,6a]C[5]O)(COO)(F)2	F(CC[5]CF)	F(CC[5]CF)	106.3340	0.048	2	106.3340	0.002	2	106.0857	0.186	3	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C[5]-4:N-3:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]C[5]O)(NOO)(F)2	F(CC[5]FN)	F(CC[5]FN)	C(C[5]C[5,6a]C[5]O)(NOO)(F)2	F(CC[5]FN)	F(CC[5]FN)	108.8340	0.000	1	108.8340	0.000	1	108.8340	0.000	1	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C[6]-4:C-3:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]C[6]O)(CNO)(F)2	F(CC[6]CF)	F(CC[6]CF)	C(C[6]C[6,6a]C[6]O)(CNO)(F)2	F(CC[6]CF)	F(CC[6]CF)	104.8060	0.000	1	104.8060	0.000	1	104.6500	0.139	7	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C[6]-4:C-3:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]N[6]H)(CNO)(F)2	F(CC[6]CF)	F(CC[6]CF)	C(C[6]C[6,6a]N[6]H)(CNO)(F)2	F(CC[6]CF)	F(CC[6]CF)	104.2060	0.000	1	104.2060	0.000	1	104.6500	0.139	7	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C[6]-4:C-3:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2C)(CC[6a]O)(F)2	F(CC[6]CF)	F(CC[6]CF)	C(C[6]C[6]2C)(CC[6a]O)(F)2	F(CC[6]CF)	F(CC[6]CF)	104.2960	0.000	1	104.2960	0.000	1	104.6500	0.139	7	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C[6]-4:C-3:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2H)(CCF)(F)2	F(CC[6]CF)	F(CC[6]CF)	C(C[6]C[6]2H)(CCF)(F)2	F(CC[6]CF)	F(CC[6]CF)	105.0540	0.000	1	105.0540	0.000	1	104.6500	0.139	7	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C[6]-4:C-3:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2H)(CC[6a]O)(F)2	F(CC[6]CF)	F(CC[6]CF)	C(C[6]C[6]2H)(CC[6a]O)(F)2	F(CC[6]CF)	F(CC[6]CF)	105.1610	0.000	1	105.1610	0.000	1	104.6500	0.139	7	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C[6]-4:C-3:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]2H)(CClC)(F)2	F(CC[6]CF)	F(CC[6]CF)	C(C[6]C[6]2H)(CClC)(F)2	F(CC[6]CF)	F(CC[6]CF)	104.4000	0.000	1	104.4000	0.000	1	104.6500	0.139	7	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	C[6]-4:C-3:F-1:F-1:	C-4:	C-4:	C(C[6]C[6]O[6]H)(COO)(F)2	F(CC[6]CF)	F(CC[6]CF)	C(C[6]C[6]O[6]H)(COO)(F)2	F(CC[6]CF)	F(CC[6]CF)	104.6270	0.000	1	104.6270	0.000	1	104.6500	0.139	7	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:3:1:1:	4:	4:	P-4:C-3:F-1:F-1:	C-4:	C-4:	C(PC[6a]3)(COO)(F)2	F(CCFP)	F(CCFP)	C(PC[6a]3)(COO)(F)2	F(CCFP)	F(CCFP)	105.5840	0.000	1	105.5840	0.000	1	105.5840	0.000	1	106.4021	1.438	189	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	B-4:C-4:F-1:F-1:	C-4:	C-4:	C(BFFO)(CCFF)(F)2	F(CBCF)	F(CBCF)	C(BFFO)(CCFF)(F)2	F(CBCF)	F(CBCF)	105.5400	0.000	1	105.5400	0.000	1	104.7843	0.433	3	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	B-4:C-4:F-1:F-1:	C-4:	C-4:	C(BHHP)(CF3)(F)2	F(CBCF)	F(CBCF)	C(BHHP)(CF3)(F)2	F(CBCF)	F(CBCF)	104.4780	0.000	1	104.4780	0.000	1	104.7843	0.433	3	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	B-4:C-4:F-1:F-1:	C-4:	C-4:	C(BN[6]HH)(CF3)(F)2	F(CBCF)	F(CBCF)	C(BN[6]HH)(CF3)(F)2	F(CBCF)	F(CBCF)	104.3350	0.000	1	104.3350	0.000	1	104.7843	0.433	3	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CBFF)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CBFF)(CF3)(F)2	F(CCCF)	F(CCCF)	108.4190	0.000	1	108.4190	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CBrFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CBrFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	108.9615	0.448	11	108.9615	0.201	11	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCCF)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CCCF)(CCFF)(F)2	F(CCCF)	F(CCCF)	106.3340	1.017	4	106.3340	1.034	4	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCCF)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CCCF)(CF3)(F)2	F(CCCF)	F(CCCF)	108.0620	0.000	1	108.0620	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(CCFH)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CCFH)(F)2	F(CCCF)	F(CCCF)	106.8003	0.121	3	106.8003	0.015	3	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(CCHH)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CCHH)(F)2	F(CCCF)	F(CCCF)	106.0518	0.621	20	106.0518	0.386	20	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(CCHO)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CCHO)(F)2	F(CCCF)	F(CCCF)	106.4850	0.000	1	106.4850	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CF3)(F)2	F(CCCF)	F(CCCF)	108.1995	1.603	170	108.1995	2.568	170	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(CFFH)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CFFH)(F)2	F(CCCF)	F(CCCF)	107.4850	0.936	2	107.4850	0.876	2	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(CFFI)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CFFI)(F)2	F(CCCF)	F(CCCF)	108.3497	0.787	39	108.3497	0.620	39	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(CFFP)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CFFP)(F)2	F(CCCF)	F(CCCF)	107.3934	0.381	5	107.3934	0.145	5	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(CFFS)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CFFS)(F)2	F(CCCF)	F(CCCF)	108.2277	0.885	10	108.2277	0.783	10	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(CHHN)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CHHN)(F)2	F(CCCF)	F(CCCF)	105.4660	0.000	1	105.4660	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(CHHO)(F)2	F(CCCF)	F(CCCF)	C(CCFF)(CHHO)(F)2	F(CCCF)	F(CCCF)	106.8059	0.559	56	106.8059	0.312	56	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCFF)2(F)2	F(CCCF)	F(CCCF)	C(CCFF)2(F)2	F(CCCF)	F(CCCF)	108.0010	0.911	239	108.0010	0.829	239	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCHH)(CCHN)(F)2	F(CCCF)	F(CCCF)	C(CCHH)(CCHN)(F)2	F(CCCF)	F(CCCF)	104.5750	0.000	1	104.5750	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCHH)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CCHH)(CF3)(F)2	F(CCCF)	F(CCCF)	105.7952	0.584	4	105.7952	0.342	4	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCHH)(CHHN)(F)2	F(CCCF)	F(CCCF)	C(CCHH)(CHHN)(F)2	F(CCCF)	F(CCCF)	104.0560	0.000	1	104.0560	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCHH)2(F)2	F(CCCF)	F(CCCF)	C(CCHH)2(F)2	F(CCCF)	F(CCCF)	104.5015	0.982	17	104.5015	0.964	17	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCHO)2(F)2	F(CCCF)	F(CCCF)	C(CCHO)2(F)2	F(CCCF)	F(CCCF)	105.6033	0.182	3	105.6033	0.033	3	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5]CO)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CC[5]CO)(CF3)(F)2	F(CCCF)	F(CCCF)	106.4995	0.523	20	106.4995	0.274	20	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5]FF)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CC[5]FF)(CCFF)(F)2	F(CCCF)	F(CCCF)	108.1653	0.876	6	108.1653	0.767	6	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5]FF)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CC[5]FF)(CF3)(F)2	F(CCCF)	F(CCCF)	107.9403	0.922	20	107.9403	0.850	20	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5]FH)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CC[5]FH)(CCFF)(F)2	F(CCCF)	F(CCCF)	105.6943	0.644	3	105.6943	0.415	3	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5]HH)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CC[5]HH)(CCFF)(F)2	F(CCCF)	F(CCCF)	104.7670	0.000	1	104.7670	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5]HH)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CC[5]HH)(CF3)(F)2	F(CCCF)	F(CCCF)	106.0650	0.000	1	106.0650	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5]HO)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CC[5]HO)(CCFF)(F)2	F(CCCF)	F(CCCF)	106.8030	0.000	1	106.8030	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5a]FF)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CC[5a]FF)(CCFF)(F)2	F(CCCF)	F(CCCF)	108.0310	0.345	11	108.0310	0.119	11	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[5a]FF)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CC[5a]FF)(CF3)(F)2	F(CCCF)	F(CCCF)	108.8073	0.265	3	108.8073	0.070	3	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[6]FF)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CC[6]FF)(CF3)(F)2	F(CCCF)	F(CCCF)	108.0473	0.236	3	108.0473	0.056	3	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[6a]CO)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]CO)(CCFF)(F)2	F(CCCF)	F(CCCF)	105.5870	0.182	2	105.5870	0.033	2	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[6a]CO)(CC[6a]HO)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]CO)(CC[6a]HO)(F)2	F(CCCF)	F(CCCF)	106.1790	0.000	1	106.1790	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[6a]CO)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]CO)(CF3)(F)2	F(CCCF)	F(CCCF)	107.1746	1.077	8	107.1746	1.159	8	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[6a]C[5]O)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]C[5]O)(CF3)(F)2	F(CCCF)	F(CCCF)	106.8490	0.000	1	106.8490	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[6a]FF)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]FF)(CCFF)(F)2	F(CCCF)	F(CCCF)	107.9769	0.523	30	107.9769	0.273	30	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[6a]FF)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]FF)(CF3)(F)2	F(CCCF)	F(CCCF)	107.9945	0.858	15	107.9945	0.736	15	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[6a]HH)(CBrHH)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]HH)(CBrHH)(F)2	F(CCCF)	F(CCCF)	104.4670	0.000	1	104.4670	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CC[6a]HH)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CC[6a]HH)(CCFF)(F)2	F(CCCF)	F(CCCF)	106.7565	0.286	2	106.7565	0.082	2	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CClCH)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CClCH)(CCFF)(F)2	F(CCCF)	F(CCCF)	106.4385	0.005	2	106.4385	0.000	2	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CClFF)(CHHO)(F)2	F(CCCF)	F(CCCF)	C(CClFF)(CHHO)(F)2	F(CCCF)	F(CCCF)	106.4800	0.000	1	106.4800	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CCuFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CCuFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	105.7730	0.996	5	105.7730	0.991	5	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CFFH)(CHHO)(F)2	F(CCCF)	F(CCCF)	C(CFFH)(CHHO)(F)2	F(CCCF)	F(CCCF)	106.2864	0.505	5	106.2864	0.255	5	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CFFI)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CFFI)(CF3)(F)2	F(CCCF)	F(CCCF)	108.6740	0.209	2	108.6740	0.044	2	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CHHO)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CHHO)(CF3)(F)2	F(CCCF)	F(CCCF)	108.2340	0.000	1	108.2340	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CHHS)2(F)2	F(CCCF)	F(CCCF)	C(CHHS)2(F)2	F(CCCF)	F(CCCF)	105.2970	0.730	2	105.2970	0.533	2	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CIrCF)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CIrCF)(CF3)(F)2	F(CCCF)	F(CCCF)	105.1380	4.011	2	105.1380	16.086	2	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CIrFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CIrFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	106.7290	0.000	1	106.7290	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CIrFF)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CIrFF)(CF3)(F)2	F(CCCF)	F(CCCF)	106.7755	0.199	4	106.7755	0.040	4	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CIrFH)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CIrFH)(CF3)(F)2	F(CCCF)	F(CCCF)	106.9000	0.000	1	106.9000	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CMoFF)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CMoFF)(CF3)(F)2	F(CCCF)	F(CCCF)	107.9940	0.000	1	107.9940	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CN[6]HH)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CN[6]HH)(CCFF)(F)2	F(CCCF)	F(CCCF)	105.7422	1.302	6	105.7422	1.694	6	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CN[6a]HH)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CN[6a]HH)(CCFF)(F)2	F(CCCF)	F(CCCF)	106.3540	0.616	5	106.3540	0.379	5	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CNiFF)(CCCH)(F)2	F(CCCF)	F(CCCF)	C(CNiFF)(CCCH)(F)2	F(CCCF)	F(CCCF)	104.4520	0.000	1	104.4520	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CNiFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CNiFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	106.7511	0.813	30	106.7511	0.661	30	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CNiFF)(CCHH)(F)2	F(CCCF)	F(CCCF)	C(CNiFF)(CCHH)(F)2	F(CCCF)	F(CCCF)	103.9420	0.217	4	103.9420	0.047	4	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CNiFP)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CNiFP)(CCFF)(F)2	F(CCCF)	F(CCCF)	106.4610	0.000	1	106.4610	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CPtFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CPtFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	105.0645	0.704	2	105.0645	0.495	2	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CRhFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CRhFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	106.5170	0.000	1	106.5170	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CRhFF)(CF3)(F)2	F(CCCF)	F(CCCF)	C(CRhFF)(CF3)(F)2	F(CCCF)	F(CCCF)	108.0288	1.513	5	108.0288	2.290	5	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CZnFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	C(CZnFF)(CCFF)(F)2	F(CCCF)	F(CCCF)	105.7085	0.021	2	105.7085	0.000	2	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:C-4:F-1:F-1:	C-4:	C-4:	C(CZnFF)2(F)2	F(CCCF)	F(CCCF)	C(CZnFF)2(F)2	F(CCCF)	F(CCCF)	105.2420	0.000	1	105.2420	0.000	1	107.5716	1.953	803	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:P-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(PCOO)(F)2	F(CCFP)	F(CCFP)	C(CCFF)(PCOO)(F)2	F(CCFP)	F(CCFP)	107.6917	0.389	4	107.6917	0.152	4	106.9227	0.828	9	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:P-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(PO3)(F)2	F(CCFP)	F(CCFP)	C(CCFF)(PO3)(F)2	F(CCFP)	F(CCFP)	107.2890	0.000	1	107.2890	0.000	1	106.9227	0.828	9	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:P-4:F-1:F-1:	C-4:	C-4:	C(CCHO)(PO3)(F)2	F(CCFP)	F(CCFP)	C(CCHO)(PO3)(F)2	F(CCFP)	F(CCFP)	106.5120	0.000	1	106.5120	0.000	1	106.9227	0.828	9	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:P-4:F-1:F-1:	C-4:	C-4:	C(CC[6a]C[6]H)(PC[6a]3)(F)2	F(CCFP)	F(CCFP)	C(CC[6a]C[6]H)(PC[6a]3)(F)2	F(CCFP)	F(CCFP)	105.3740	0.000	1	105.3740	0.000	1	106.9227	0.828	9	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:P-4:F-1:F-1:	C-4:	C-4:	C(CF3)(PO3)(F)2	F(CCFP)	F(CCFP)	C(CF3)(PO3)(F)2	F(CCFP)	F(CCFP)	106.1460	0.000	1	106.1460	0.000	1	106.9227	0.828	9	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:P-4:F-1:F-1:	C-4:	C-4:	C(CHOO)(PO3)(F)2	F(CCFP)	F(CCFP)	C(CHOO)(PO3)(F)2	F(CCFP)	F(CCFP)	106.2160	0.000	1	106.2160	0.000	1	106.9227	0.828	9	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:S-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(SCOO)(F)2	F(CCFS)	F(CCFS)	C(CCFF)(SCOO)(F)2	F(CCFS)	F(CCFS)	107.5903	0.304	3	107.5903	0.092	3	107.4726	0.409	11	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:S-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(SNOO)(F)2	F(CCFS)	F(CCFS)	C(CCFF)(SNOO)(F)2	F(CCFS)	F(CCFS)	107.4480	0.000	1	107.4480	0.000	1	107.4726	0.409	11	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:S-4:F-1:F-1:	C-4:	C-4:	C(CCFF)(SO3)(F)2	F(CCFS)	F(CCFS)	C(CCFF)(SO3)(F)2	F(CCFS)	F(CCFS)	108.2190	0.241	3	108.2190	0.058	3	107.4726	0.409	11	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:S-4:F-1:F-1:	C-4:	C-4:	C(CC[6a]CO)(SC[6a]NO)(F)2	F(CCFS)	F(CCFS)	C(CC[6a]CO)(SC[6a]NO)(F)2	F(CCFS)	F(CCFS)	106.4360	0.000	1	106.4360	0.000	1	107.4726	0.409	11	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:S-4:F-1:F-1:	C-4:	C-4:	C(CC[6a]HO)(SC[6a]NO)(F)2	F(CCFS)	F(CCFS)	C(CC[6a]HO)(SC[6a]NO)(F)2	F(CCFS)	F(CCFS)	107.2200	0.000	1	107.2200	0.000	1	107.4726	0.409	11	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:S-4:F-1:F-1:	C-4:	C-4:	C(CFFH)(SO3)(F)2	F(CCFS)	F(CCFS)	C(CFFH)(SO3)(F)2	F(CCFS)	F(CCFS)	107.0740	0.000	1	107.0740	0.000	1	107.4726	0.409	11	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:S-4:F-1:F-1:	C-4:	C-4:	C(CHHS)(SO3)(F)2	F(CCFS)	F(CCFS)	C(CHHS)(SO3)(F)2	F(CCFS)	F(CCFS)	106.5930	0.000	1	106.5930	0.000	1	107.4726	0.409	11	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C-4:Si-4:F-1:F-1:	C-4:	C-4:	C(CCHH)(SiC3)(F)2	F(CSiCF)	F(CSiCF)	C(CCHH)(SiC3)(F)2	F(CSiCF)	F(CSiCF)	103.5340	0.000	1	103.5340	0.000	1	103.5340	0.000	1	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[3]-4:S-4:F-1:F-1:	C-4:	C-4:	C(C[3]C[3]N[3]H)(SC[6a]OO)(F)2	F(CC[3]FS)	F(CC[3]FS)	C(C[3]C[3]N[3]H)(SC[6a]OO)(F)2	F(CC[3]FS)	F(CC[3]FS)	107.1040	0.000	1	107.1040	0.000	1	107.1040	0.000	1	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[4]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[4]C[6a]C[4]O[4])(CF3)(F)2	F(CC[4]CF)	F(CC[4]CF)	C(C[4]C[6a]C[4]O[4])(CF3)(F)2	F(CC[4]CF)	F(CC[4]CF)	107.1670	0.000	1	107.1670	0.000	1	107.1670	0.000	1	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5,5]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5,5]C[5,5]O[5]2)(CF3)(F)2	F(CC[5,5]CF)	F(CC[5,5]CF)	C(C[5,5]C[5,5]O[5]2)(CF3)(F)2	F(CC[5,5]CF)	F(CC[5,5]CF)	107.5120	0.000	1	107.5120	0.000	1	107.5120	0.000	1	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5,6,6]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	F(CC[5,6,6]CF)	F(CC[5,6,6]CF)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	F(CC[5,6,6]CF)	F(CC[5,6,6]CF)	107.5268	0.724	5	107.5268	0.524	5	107.2501	0.475	8	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5,6,6]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5,6,6]C[5,6,6a]2C[5a,6,6])(CF3)(F)2	F(CC[5,6,6]CF)	F(CC[5,6,6]CF)	C(C[5,6,6]C[5,6,6a]2C[5a,6,6])(CF3)(F)2	F(CC[5,6,6]CF)	F(CC[5,6,6]CF)	106.9850	0.000	1	106.9850	0.000	1	107.2501	0.475	8	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5,6,6]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5,6,6]C[5,6,6a]C[5,6,6]2)(CF3)(F)2	F(CC[5,6,6]CF)	F(CC[5,6,6]CF)	C(C[5,6,6]C[5,6,6a]C[5,6,6]2)(CF3)(F)2	F(CC[5,6,6]CF)	F(CC[5,6,6]CF)	106.4140	0.000	1	106.4140	0.000	1	107.2501	0.475	8	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5,6,6]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5,6,6]C[5,6,6a]C[5a,6,6]C[5,6,6])(CF3)(F)2	F(CC[5,6,6]CF)	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	F(CC[5,6,6]CF)	F(CC[5,6,6]CF)	106.9680	0.000	1	106.9680	0.000	1	107.2501	0.475	8	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]N[5]H)(CF3)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5,6a]N[5]H)(CF3)(F)2	F(CC[5]CF)	F(CC[5]CF)	107.0850	0.000	1	107.0850	0.000	1	106.8771	0.920	107	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	F(CC[5]CF)	F(CC[5]CF)	106.8227	0.627	20	106.8227	0.393	20	106.8771	0.920	107	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	F(CC[5]CF)	F(CC[5]CF)	107.1028	0.825	72	107.1028	0.681	72	106.8771	0.920	107	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]2C)(CCFF)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5]2C)(CCFF)(F)2	F(CC[5]CF)	F(CC[5]CF)	106.6215	0.023	2	106.6215	0.001	2	106.8771	0.920	107	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]2C)(CF3)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5]2C)(CF3)(F)2	F(CC[5]CF)	F(CC[5]CF)	106.2790	0.373	2	106.2790	0.139	2	106.8771	0.920	107	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]2Fe)(CCFF)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5]2Fe)(CCFF)(F)2	F(CC[5]CF)	F(CC[5]CF)	103.6595	1.186	2	103.6595	1.406	2	106.8771	0.920	107	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]2H)(CF3)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5]2H)(CF3)(F)2	F(CC[5]CF)	F(CC[5]CF)	106.4030	0.000	1	106.4030	0.000	1	106.8771	0.920	107	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]O[5]H)(CBrFF)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5]O[5]H)(CBrFF)(F)2	F(CC[5]CF)	F(CC[5]CF)	107.1570	0.141	2	107.1570	0.020	2	106.8771	0.920	107	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]O[5]O)(CCHH)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5]O[5]O)(CCHH)(F)2	F(CC[5]CF)	F(CC[5]CF)	104.7570	0.260	2	104.7570	0.068	2	106.8771	0.920	107	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]O[5]O)(CF3)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]C[5]O[5]O)(CF3)(F)2	F(CC[5]CF)	F(CC[5]CF)	107.0900	0.000	1	107.0900	0.000	1	106.8771	0.920	107	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[5]N[5]O[5]C)(CC[6]HO)(F)2	F(CC[5]CF)	F(CC[5]CF)	C(C[5]N[5]O[5]C)(CC[6]HO)(F)2	F(CC[5]CF)	F(CC[5]CF)	105.2365	0.076	2	105.2365	0.006	2	106.8771	0.920	107	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5]-4:C[5]-4:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]O[5]H)2(F)2	F(CC[5]2F)	F(CC[5]2F)	C(C[5]C[5]O[5]H)2(F)2	F(CC[5]2F)	F(CC[5]2F)	105.8290	0.000	1	105.8290	0.000	1	105.8290	0.000	1	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[5]-4:S-4:F-1:F-1:	C-4:	C-4:	C(C[5]C[5,6a]C[6a]N[5])(SC[6a]OO)(F)2	F(CC[5]FS)	F(CC[5]FS)	C(C[5]C[5,6a]C[6a]N[5])(SC[6a]OO)(F)2	F(CC[5]FS)	F(CC[5]FS)	105.2990	0.000	1	105.2990	0.000	1	105.2990	0.000	1	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[6]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]C[6a]O[6])(CCHH)(F)2	F(CC[6]CF)	F(CC[6]CF)	C(C[6]C[6,6a]C[6a]O[6])(CCHH)(F)2	F(CC[6]CF)	F(CC[6]CF)	105.3880	0.000	1	105.3880	0.000	1	106.3515	1.857	2	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	C[6]-4:C-4:F-1:F-1:	C-4:	C-4:	C(C[6]C[6,6a]O[6]O)(CCFF)(F)2	F(CC[6]CF)	F(CC[6]CF)	C(C[6]C[6,6a]O[6]O)(CCFF)(F)2	F(CC[6]CF)	F(CC[6]CF)	107.3150	0.000	1	107.3150	0.000	1	106.3515	1.857	2	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	P-4:C-4:F-1:F-1:	C-4:	C-4:	C(PC[6]CrC)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PC[6]CrC)(CF3)(F)2	F(CCFP)	F(CCFP)	106.9135	0.083	2	106.9135	0.007	2	107.4117	1.177	63	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	P-4:C-4:F-1:F-1:	C-4:	C-4:	C(PC[6a]2Cr)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PC[6a]2Cr)(CF3)(F)2	F(CCFP)	F(CCFP)	106.1650	0.000	1	106.1650	0.000	1	107.4117	1.177	63	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	P-4:C-4:F-1:F-1:	C-4:	C-4:	C(PC[6a]2Ir)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PC[6a]2Ir)(CF3)(F)2	F(CCFP)	F(CCFP)	105.9780	0.000	1	105.9780	0.000	1	107.4117	1.177	63	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	P-4:C-4:F-1:F-1:	C-4:	C-4:	C(PC[6a]2Pt)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PC[6a]2Pt)(CF3)(F)2	F(CCFP)	F(CCFP)	106.2760	0.000	1	106.2760	0.000	1	107.4117	1.177	63	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	P-4:C-4:F-1:F-1:	C-4:	C-4:	C(PC[6a]PtC)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PC[6a]PtC)(CF3)(F)2	F(CCFP)	F(CCFP)	107.1800	1.581	2	107.1800	2.500	2	107.4117	1.177	63	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	P-4:C-4:F-1:F-1:	C-4:	C-4:	C(PIrCC)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PIrCC)(CF3)(F)2	F(CCFP)	F(CCFP)	107.2479	0.674	22	107.2479	0.454	22	107.4117	1.177	63	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	P-4:C-4:F-1:F-1:	C-4:	C-4:	C(PN[6]2Mo)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PN[6]2Mo)(CF3)(F)2	F(CCFP)	F(CCFP)	106.5100	0.016	2	106.5100	0.000	2	107.4117	1.177	63	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	P-4:C-4:F-1:F-1:	C-4:	C-4:	C(PPtCC)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PPtCC)(CF3)(F)2	F(CCFP)	F(CCFP)	108.5302	1.455	12	108.5302	2.117	12	107.4117	1.177	63	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	P-4:C-4:F-1:F-1:	C-4:	C-4:	C(PPtCO)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PPtCO)(CF3)(F)2	F(CCFP)	F(CCFP)	107.5288	0.948	12	107.5288	0.898	12	107.4117	1.177	63	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	P-4:C-4:F-1:F-1:	C-4:	C-4:	C(PRhCO)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PRhCO)(CF3)(F)2	F(CCFP)	F(CCFP)	106.9135	0.491	4	106.9135	0.241	4	107.4117	1.177	63	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	P-4:C-4:F-1:F-1:	C-4:	C-4:	C(PRuCC)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PRuCC)(CF3)(F)2	F(CCFP)	F(CCFP)	106.8748	0.823	4	106.8748	0.677	4	107.4117	1.177	63	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	P-4:P-4:F-1:F-1:	C-4:	C-4:	C(PC[6a]2S)2(F)2	F(CFPP)	F(CFPP)	C(PC[6a]2S)2(F)2	F(CFPP)	F(CFPP)	105.5460	0.000	1	105.5460	0.000	1	105.7295	0.067	2	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	P-4:P-4:F-1:F-1:	C-4:	C-4:	C(PMoOO)2(F)2	F(CFPP)	F(CFPP)	C(PMoOO)2(F)2	F(CFPP)	F(CFPP)	105.9130	0.000	1	105.9130	0.000	1	105.7295	0.067	2	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	S-4:C-4:F-1:F-1:	C-4:	C-4:	C(SC[6a]OO)(CCHN)(F)2	F(CCFS)	F(CCFS)	C(SC[6a]OO)(CCHN)(F)2	F(CCFS)	F(CCFS)	105.6857	0.606	3	105.6857	0.367	3	107.3470	3.821	7	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	S-4:C-4:F-1:F-1:	C-4:	C-4:	C(SClOO)(CCFF)(F)2	F(CCFS)	F(CCFS)	C(SClOO)(CCFF)(F)2	F(CCFS)	F(CCFS)	109.8175	1.061	2	109.8175	1.127	2	107.3470	3.821	7	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	S-4:C-4:F-1:F-1:	C-4:	C-4:	C(SNOO)(CF3)(F)2	F(CCFS)	F(CCFS)	C(SNOO)(CF3)(F)2	F(CCFS)	F(CCFS)	107.3685	0.762	2	107.3685	0.580	2	107.3470	3.821	7	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	S-4:P-4:F-1:F-1:	C-4:	C-4:	C(SNOO)(PO3)(F)2	F(CFPS)	F(CFPS)	C(SNOO)(PO3)(F)2	F(CFPS)	F(CFPS)	105.1580	0.000	1	105.1580	0.000	1	105.1580	0.000	1	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:4:1:1:	4:	4:	Si-4:C-4:F-1:F-1:	C-4:	C-4:	C(SiC3)(CF3)(F)2	F(CSiCF)	F(CSiCF)	C(SiC3)(CF3)(F)2	F(CSiCF)	F(CSiCF)	106.8230	0.429	9	106.8230	0.184	9	106.8230	0.184	9	107.4474	1.834	1031	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	4:6:1:1:	4:	4:	C-4:S-6:F-1:F-1:	C-4:	C-4:	C(CC[6a]FF)(SF5)(F)2	F(CCFS)	F(CCFS)	C(CC[6a]FF)(SF5)(F)2	F(CCFS)	F(CCFS)	107.2130	0.000	1	107.2130	0.000	1	107.2130	0.000	1	107.2130	0.000	1	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	5:1:1:1:	4:	4:	C-5:F-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]SbCO)(F)3	F(CCFF)	F(CCFF)	C(CC[6a]SbCO)(F)3	F(CCFF)	F(CCFF)	106.7036	0.816	9	106.7036	0.665	9	106.9689	0.458	20	107.9636	1.303	76	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	5:1:1:1:	4:	4:	C-5:F-1:F-1:F-1:	C-4:	C-4:	C(CSbCCO)(F)3	F(CCFF)	F(CCFF)	C(CSbCCO)(F)3	F(CCFF)	F(CCFF)	107.1860	0.472	11	107.1860	0.222	11	106.9689	0.458	20	107.9636	1.303	76	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	5:1:1:1:	4:	4:	S-5:F-1:F-1:F-1:	C-4:	C-4:	C(SBaO3)(F)3	F(CFFS)	F(CFFS)	C(SBaO3)(F)3	F(CFFS)	F(CFFS)	107.8643	0.421	3	107.8643	0.177	3	108.3083	1.086	53	107.9636	1.303	76	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	5:1:1:1:	4:	4:	S-5:F-1:F-1:F-1:	C-4:	C-4:	C(SNiO3)(F)3	F(CFFS)	F(CFFS)	C(SNiO3)(F)3	F(CFFS)	F(CFFS)	108.7607	0.576	3	108.7607	0.332	3	108.3083	1.086	53	107.9636	1.303	76	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	5:1:1:1:	4:	4:	S-5:F-1:F-1:F-1:	C-4:	C-4:	C(SPdO3)(F)3	F(CFFS)	F(CFFS)	C(SPdO3)(F)3	F(CFFS)	F(CFFS)	108.6109	0.537	11	108.6109	0.288	11	108.3083	1.086	53	107.9636	1.303	76	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	5:1:1:1:	4:	4:	S-5:F-1:F-1:F-1:	C-4:	C-4:	C(SPrNOO)(F)3	F(CFFS)	F(CFFS)	C(SPrNOO)(F)3	F(CFFS)	F(CFFS)	110.3210	1.065	6	110.3210	1.134	6	108.3083	1.086	53	107.9636	1.303	76	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	5:1:1:1:	4:	4:	S-5:F-1:F-1:F-1:	C-4:	C-4:	C(SRhO3)(F)3	F(CFFS)	F(CFFS)	C(SRhO3)(F)3	F(CFFS)	F(CFFS)	107.7828	0.618	12	107.7828	0.381	12	108.3083	1.086	53	107.9636	1.303	76	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	5:1:1:1:	4:	4:	S-5:F-1:F-1:F-1:	C-4:	C-4:	C(SSbNOO)(F)3	F(CFFS)	F(CFFS)	C(SSbNOO)(F)3	F(CFFS)	F(CFFS)	107.1095	0.415	6	107.1095	0.172	6	108.3083	1.086	53	107.9636	1.303	76	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	5:1:1:1:	4:	4:	S-5:F-1:F-1:F-1:	C-4:	C-4:	C(STaO3)(F)3	F(CFFS)	F(CFFS)	C(STaO3)(F)3	F(CFFS)	F(CFFS)	107.7927	0.214	3	107.7927	0.046	3	108.3083	1.086	53	107.9636	1.303	76	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	5:1:1:1:	4:	4:	S-5:F-1:F-1:F-1:	C-4:	C-4:	C(STiO3)(F)3	F(CFFS)	F(CFFS)	C(STiO3)(F)3	F(CFFS)	F(CFFS)	108.2656	0.556	9	108.2656	0.309	9	108.3083	1.086	53	107.9636	1.303	76	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	5:1:1:1:	4:	4:	S[3,3]-5:F-1:F-1:F-1:	C-4:	C-4:	C(S[3,3]Nb[3x3,5,6,6]O[3]2O)(F)3	F(CS[3,3]FF)	F(CS[3,3]FF)	C(S[3,3]Nb[3x3,5,6,6]O[3]2O)(F)3	F(CS[3,3]FF)	F(CS[3,3]FF)	108.5043	1.674	3	108.5043	2.801	3	108.5043	2.801	3	107.9636	1.303	76	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	6:1:1:1:	4:	4:	P-6:F-1:F-1:F-1:	C-4:	C-4:	C(PC[5]F4)(F)3	F(CFFP)	F(CFFP)	C(PC[5]F4)(F)3	F(CFFP)	F(CFFP)	104.7340	1.035	2	104.7340	1.072	2	104.7340	1.072	2	104.7340	1.072	2	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	6:4:1:1:	4:	4:	P-6:C-4:F-1:F-1:	C-4:	C-4:	C(PCCF3)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PCCF3)(CF3)(F)2	F(CCFP)	F(CCFP)	104.2540	0.165	2	104.2540	0.027	2	104.8817	0.548	6	105.1340	0.902	7	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	6:4:1:1:	4:	4:	P-6:C-4:F-1:F-1:	C-4:	C-4:	C(PCF4)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PCF4)(CF3)(F)2	F(CCFP)	F(CCFP)	104.5785	0.076	2	104.5785	0.006	2	104.8817	0.548	6	105.1340	0.902	7	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	6:4:1:1:	4:	4:	P-6:C-4:F-1:F-1:	C-4:	C-4:	C(PC[5]F4)(CF3)(F)2	F(CCFP)	F(CCFP)	C(PC[5]F4)(CF3)(F)2	F(CCFP)	F(CCFP)	105.8125	0.009	2	105.8125	0.000	2	104.8817	0.548	6	105.1340	0.902	7	106.7975	4.219	42666	106.7975	4.219	42666
490	830	830	0:SP3_SP-NON_SP-NON	C	F	F	6:4:1:1:	4:	4:	S-6:S-4:F-1:F-1:	C-4:	C-4:	C(SF5)(SO3)(F)2	F(CFSS)	F(CFSS)	C(SF5)(SO3)(F)2	F(CFSS)	F(CFSS)	106.6480	0.000	1	106.6480	0.000	1	106.6480	0.000	1	105.1340	0.902	7	106.7975	4.219	42666	106.7975	4.219	42666
490	830	846	0:SP3_SP-NON_SP2	C	F	C[4]	3:1:1:1:	4:	3:4:4:	C[4]-3:F-1:F-1:F-1:	C-4:	C[4]-3:C[4]-4:C-4:	C(C[4]C[4]2)(F)3	F(CC[4]FF)	C[4](C[4]C[6a]O[4])(C[4]O[4]CC)(CF3)	C(C[4]C[4]2)(F)3	F(CC[4]FF)	C[4](C[4]C[6a]O[4])(C[4]O[4]CC)(CF3){2|C<3>}	112.3013	0.771	3	112.3013	0.594	3	112.3013	0.594	3	112.3013	0.594	3	112.3013	0.594	3	112.3013	0.594	3
490	830	854	0:SP3_SP-NON_SP3	C	F	N[3x6]	4:1:1:1:	4:	4:4:4:4:	N[3x6]-4:F-1:H-1:H-1:	C-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C(N[3x6]C[6,6]3)(F)(H)2	F(CN[3x6]HH)	N[3x6](C[6,6]C[6,6]HH)3(CFHH)	C(N[3x6]C[6,6]3)(F)(H)2	F(CN[3x6]HH)	N[3x6](C[6,6]C[6,6]HH)3(CFHH){1|C<4>,1|O<2>,5|H<1>}	108.4270	0.260	2	108.2512	0.074	4	108.2512	0.074	4	108.2512	0.074	4	108.2512	0.074	4	108.2512	0.074	4
490	830	854	0:SP3_SP-NON_SP3	C	F	N[3x6]	4:1:1:1:	4:	4:4:4:4:	N[3x6]-4:F-1:H-1:H-1:	C-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C(N[3x6]C[6,6]3)(F)(H)2	F(CN[3x6]HH)	N[3x6](C[6,6]C[6,6]HH)3(CFHH)	C(N[3x6]C[6,6]3)(F)(H)2	F(CN[3x6]HH)	N[3x6](C[6,6]C[6,6]HH)3(CFHH){1|N<3>,6|H<1>}	107.9510	0.000	1	108.2512	0.074	4	108.2512	0.074	4	108.2512	0.074	4	108.2512	0.074	4	108.2512	0.074	4
490	830	854	0:SP3_SP-NON_SP3	C	F	N[3x6]	4:1:1:1:	4:	4:4:4:4:	N[3x6]-4:F-1:H-1:H-1:	C-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C(N[3x6]C[6,6]3)(F)(H)2	F(CN[3x6]HH)	N[3x6](C[6,6]C[6,6]HH)3(CFHH)	C(N[3x6]C[6,6]3)(F)(H)2	F(CN[3x6]HH)	N[3x6](C[6,6]C[6,6]HH)3(CFHH){1|N<4>,6|H<1>}	108.2000	0.000	1	108.2512	0.074	4	108.2512	0.074	4	108.2512	0.074	4	108.2512	0.074	4	108.2512	0.074	4
490	830	856	0:SP3_SP-NON_SP2	C	F	N[6]	3:3:1:1:	4:	3:3:4:	C[6a]-3:N[6]-3:F-1:F-1:	C-4:	C[6]-3:C[6]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(F)2	F(CC[6a]N[6]F)	N[6](C[6]C[6]H)2(CC[6a]FF)	C(C[6a]C[6a]2)(N[6]C[6]2)(F)2	F(CC[6a]N[6]F)	N[6](C[6]C[6]H)2(CC[6a]FF){1|C<3>,2|H<1>}	106.0333	0.457	3	106.0333	0.209	3	106.7950	1.397	5	106.7640	1.990	8	106.7640	1.990	8	106.7640	1.990	8
490	830	856	0:SP3_SP-NON_SP2	C	F	N[6]	3:3:1:1:	4:	3:3:4:	C[6a]-3:N[6]-3:F-1:F-1:	C-4:	C[6]-3:C[6]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(F)2	F(CC[6a]N[6]F)	N[6](C[6]C[6a]C[6])2(CC[6a]FF)	C(C[6a]C[6a]2)(N[6]C[6]2)(F)2	F(CC[6a]N[6]F)	N[6](C[6]C[6a]C[6])2(CC[6a]FF){2|H<1>,5|C<3>}	107.9375	0.906	2	107.9375	0.820	2	106.7950	1.397	5	106.7640	1.990	8	106.7640	1.990	8	106.7640	1.990	8
490	830	856	0:SP3_SP-NON_SP2	C	F	N[6]	3:3:1:1:	4:	3:3:4:	N[6]-3:C-3:F-1:F-1:	C-4:	C[6]-3:C[6]-3:C-4:	C(N[6]C[6]2)(CC[6a]Ru)(F)2	F(CN[6]CF)	N[6](C[6]C[6]Ru)(C[6]C[6]H)(CCFF)	C(N[6]C[6]2)(CC[6a]Ru)(F)2	F(CN[6]CF)	N[6](C[6]C[6]Ru)(C[6]C[6]H)(CCFF){1|C<3>,2|H<1>}	107.5350	2.066	2	107.5350	4.269	2	107.5350	4.269	2	106.7640	1.990	8	106.7640	1.990	8	106.7640	1.990	8
490	830	856	0:SP3_SP-NON_SP2	C	F	N[6]	3:3:1:1:	4:	3:3:4:	N[6]-3:C-3:F-1:H-1:	C-4:	C[6]-3:C[6]-3:C-4:	C(N[6]C[6]2)(CC[6a]Ru)(F)(H)	F(CN[6]CH)	N[6](C[6]C[6]Ru)(C[6]C[6]H)(CCFH)	C(N[6]C[6]2)(CC[6a]Ru)(F)(H)	F(CN[6]CH)	N[6](C[6]C[6]Ru)(C[6]C[6]H)(CCFH){1|C<3>,2|H<1>}	105.0670	0.000	1	105.0670	0.000	1	105.0670	0.000	1	106.7640	1.990	8	106.7640	1.990	8	106.7640	1.990	8
490	830	863	0:SP3_SP-NON_SP2	C	F	O	1:1:1:1:	4:	4:	F-1:F-1:F-1:O-1:	C-4:	C-4:	C(F)3(O)	F(CFFO)	O(CF3)	C(F)3(O)	F(CFFO)	O(CF3)	111.1117	2.895	6	111.1117	8.383	6	111.1117	8.383	6	111.1117	8.383	6	111.1117	8.383	6	111.1117	8.383	6
490	830	874	0:SP3_SP-NON_SP3	C	F	B[6]	4:1:1:1:	4:	3:3:4:1:	B[6]-4:F-1:F-1:F-1:	C-4:	N[5a,6]-3:N[5a,6]-3:C-4:F-1:	C(B[6]N[5a,6]2F)(F)3	F(CB[6]FF)	B[6](N[5a,6]C[5a,6]C[5a])2(CF3)(F)	C(B[6]N[5a,6]2F)(F)3	F(CB[6]FF)	B[6](N[5a,6]C[5a,6]C[5a])2(CF3)(F){2|C<4>,5|C<3>}	114.0673	0.279	3	114.0673	0.078	3	114.0673	0.078	3	114.0673	0.078	3	114.0673	0.078	3	114.0673	0.078	3
490	830	880	0:SP3_SP-NON_SP3	C	F	Si	4:4:1:1:	4:	4:4:4:4:	C-4:Si-4:F-1:F-1:	C-4:	C-4:C-4:C-4:C-4:	C(CCHH)(SiC3)(F)2	F(CSiCF)	Si(CCFF)(CH3)3	C(CCHH)(SiC3)(F)2	F(CSiCF)	Si(CCFF)(CH3)3	107.5335	1.780	2	107.5335	3.168	2	107.5335	3.168	2	108.5973	4.363	19	108.5973	4.363	19	108.5973	4.363	19
490	830	880	0:SP3_SP-NON_SP3	C	F	Si	4:4:1:1:	4:	4:4:4:4:	Si-4:C-4:F-1:F-1:	C-4:	C-4:C-4:C-4:C-4:	C(SiC3)(CF3)(F)2	F(CSiCF)	Si(CCFF)3(CCHH)	C(SiC3)(CF3)(F)2	F(CSiCF)	Si(CCFF)3(CCHH)	108.3175	2.692	6	108.3175	7.245	6	108.7224	4.552	17	108.5973	4.363	19	108.5973	4.363	19	108.5973	4.363	19
490	830	880	0:SP3_SP-NON_SP3	C	F	Si	4:4:1:1:	4:	4:4:4:4:	Si-4:C-4:F-1:F-1:	C-4:	C-4:C-4:C-4:C-4:	C(SiC3)(CF3)(F)2	F(CSiCF)	Si(CCFF)3(CHHN)	C(SiC3)(CF3)(F)2	F(CSiCF)	Si(CCFF)3(CHHN)	108.6056	2.767	5	108.6056	7.658	5	108.7224	4.552	17	108.5973	4.363	19	108.5973	4.363	19	108.5973	4.363	19
490	830	880	0:SP3_SP-NON_SP3	C	F	Si	4:4:1:1:	4:	4:4:4:4:	Si-4:C-4:F-1:F-1:	C-4:	C-4:C-4:C-4:C-4:	C(SiC3)(CF3)(F)2	F(CSiCF)	Si(CCFF)3(CHHO)	C(SiC3)(CF3)(F)2	F(CSiCF)	Si(CCFF)3(CHHO)	109.2247	0.826	6	109.2247	0.683	6	108.7224	4.552	17	108.5973	4.363	19	108.5973	4.363	19	108.5973	4.363	19
490	830	887	0:SP3_SP-NON_SP3	C	F	S	3:1:1:1:	4:	3:3:4:	S-3:F-1:F-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(SC[6a]2)(F)2(H)	F(CFHS)	S(C[6a]C[6a]2)2(CFFH)	C(SC[6a]2)(F)2(H)	F(CFHS)	S(C[6a]C[6a]2)2(CFFH)	107.2980	5.696	2	107.2980	32.450	2	107.2980	32.450	2	107.2980	32.450	2	108.1885	35.549	22	108.1885	35.549	22
490	830	887	0:SP3_SP-NON_SP3	C	F	S	3:1:1:1:	4:	3:4:1:	S-3:F-1:F-1:F-1:	C-4:	C[5a]-3:C-4:O-1:	C(SC[5a]O)(F)3	F(CFFS)	S(C[5a]C[5a]2)(CF3)(O)	C(SC[5a]O)(F)3	F(CFFS)	S(C[5a]C[5a]2)(CF3)(O)	109.7690	2.217	3	109.7690	4.913	3	109.7690	4.913	3	109.3444	4.436	8	108.1885	35.549	22	108.1885	35.549	22
490	830	887	0:SP3_SP-NON_SP3	C	F	S	3:1:1:1:	4:	3:4:1:	S-3:F-1:F-1:F-1:	C-4:	N[5]-3:C-4:O-1:	C(SN[5]O)(F)3	F(CFFS)	S(N[5]C[5]2)(CF3)(O)	C(SN[5]O)(F)3	F(CFFS)	S(N[5]C[5]2)(CF3)(O)	109.9907	2.260	3	109.9907	5.107	3	109.9907	5.107	3	109.3444	4.436	8	108.1885	35.549	22	108.1885	35.549	22
490	830	887	0:SP3_SP-NON_SP3	C	F	S	3:1:1:1:	4:	3:4:1:	S-3:F-1:F-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(SC[6a]O)(F)2(H)	F(CFHS)	S(C[6a]C[6a]2)(CFFH)(O)	C(SC[6a]O)(F)2(H)	F(CFHS)	S(C[6a]C[6a]2)(CFFH)(O)	107.7380	2.015	2	107.7380	4.061	2	107.7380	4.061	2	109.3444	4.436	8	108.1885	35.549	22	108.1885	35.549	22
490	830	887	0:SP3_SP-NON_SP3	C	F	S	3:1:1:1:	4:	4:1:1:	S-3:F-1:F-1:F-1:	C-4:	C-4:O-1:O-1:	C(SOO)(F)3	F(CFFS)	S(CF3)(O)2	C(SOO)(F)3	F(CFFS)	S(CF3)(O)2	103.4791	16.510	3	103.4791	272.591	3	103.4791	272.591	3	103.4791	272.591	3	108.1885	35.549	22	108.1885	35.549	22
490	830	887	0:SP3_SP-NON_SP3	C	F	S	3:1:1:1:	4:	4:4:3:	S-3:F-1:F-1:F-1:	C-4:	C-4:C-4:C-3:	C(SCC)(F)3	F(CFFS)	S(CCHH)(CF3)(CCC)	C(SCC)(F)3	F(CFFS)	S(CCHH)(CF3)(CCC)	110.2437	3.223	3	110.2437	10.388	3	110.2437	10.388	3	110.2437	10.388	3	108.1885	35.549	22	108.1885	35.549	22
490	830	887	0:SP3_SP-NON_SP3	C	F	S	3:3:1:1:	4:	3:4:1:	C[6a]-3:S-3:F-1:F-1:	C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(SN[6]O)(F)2	F(CC[6a]FS)	S(N[6]C[6]2)(CC[6a]FF)(O)	C(C[6a]C[6a]2)(SN[6]O)(F)2	F(CC[6a]FS)	S(N[6]C[6]2)(CC[6a]FF)(O)	106.9060	2.099	2	106.9060	4.405	2	106.9060	4.405	2	106.9060	4.405	2	108.1885	35.549	22	108.1885	35.549	22
490	830	887	0:SP3_SP-NON_SP3	C	F	S	3:3:1:1:	4:	4:3:1:	C-3:S-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(CClF)(SNO)(F)2	F(CCFS)	S(CCFF)(NCH)(O)	C(CClF)(SNO)(F)2	F(CCFS)	S(CCFF)(NCH)(O)	107.9660	0.853	2	107.9660	0.727	2	107.9660	0.727	2	107.9660	0.727	2	108.1885	35.549	22	108.1885	35.549	22
490	830	887	0:SP3_SP-NON_SP3	C	F	S	4:3:1:1:	4:	4:3:1:	C-4:S-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(CCFF)(SNO)(F)2	F(CCFS)	S(CCFF)(NCH)(O)	C(CCFF)(SNO)(F)2	F(CCFS)	S(CCFF)(NCH)(O)	109.9420	3.304	2	109.9420	10.914	2	109.9420	10.914	2	109.9420	10.914	2	108.1885	35.549	22	108.1885	35.549	22
490	830	893	0:SP3_SP-NON_SP2	C	F	O	2:1:1:1:	4:	3:4:	O-2:F-1:F-1:F-1:	C-4:	C[6]-3:C-4:	C(OC[6])(F)3	F(CFFO)	O(C[6]C[6]2)(CF3)	C(OC[6])(F)3	F(CFFO)	O(C[6]C[6]2)(CF3)	112.1540	2.282	3	112.1540	5.207	3	112.1540	5.207	3	111.5302	7.548	242	111.5481	7.457	249	111.5481	7.457	249
490	830	893	0:SP3_SP-NON_SP2	C	F	O	2:1:1:1:	4:	3:4:	O-2:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(OC[6a])(F)3	F(CFFO)	O(C[6a]C[6a]2)(CF3)	C(OC[6a])(F)3	F(CFFO)	O(C[6a]C[6a]2)(CF3)	111.7688	2.679	221	111.7688	7.178	221	111.7688	7.178	221	111.5302	7.548	242	111.5481	7.457	249	111.5481	7.457	249
490	830	893	0:SP3_SP-NON_SP2	C	F	O	2:1:1:1:	4:	3:4:	O-2:F-1:F-1:H-1:	C-4:	C[6a]-3:C-4:	C(OC[6a])(F)2(H)	F(CFHO)	O(C[6a]C[6a]2)(CFFH)	C(OC[6a])(F)2(H)	F(CFHO)	O(C[6a]C[6a]2)(CFFH)	108.4973	1.716	18	108.4973	2.945	18	108.4973	2.945	18	111.5302	7.548	242	111.5481	7.457	249	111.5481	7.457	249
490	830	893	0:SP3_SP-NON_SP2	C	F	O	2:4:1:1:	4:	3:4:	O-2:C-4:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(OC[6a])(CFFI)(F)2	F(CCFO)	O(C[6a]C[6a]2)(CCFF)	C(OC[6a])(CFFI)(F)2	F(CCFO)	O(C[6a]C[6a]2)(CCFF)	112.2300	0.482	2	112.2300	0.233	2	112.2300	0.233	2	112.2300	0.233	2	111.5481	7.457	249	111.5481	7.457	249
490	830	893	0:SP3_SP-NON_SP2	C	F	O	3:4:2:1:	4:	4:3:	C[6a]-3:C-4:O-2:F-1:	C-4:	C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(F)	F(CC[6a]CO)	O(CC[6a]CF)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(F)	F(CC[6a]CO)	O(CC[6a]CF)(CC[6a]O)	107.7970	0.000	1	107.7970	0.000	1	107.7970	0.000	1	107.7970	0.000	1	111.5481	7.457	249	111.5481	7.457	249
490	830	893	0:SP3_SP-NON_SP2	C	F	O	4:2:1:1:	4:	3:4:	C-4:O-2:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(CN[5a]FF)(OC[6a])(F)2	F(CCFO)	O(C[6a]C[6a]2)(CCFF)	C(CN[5a]FF)(OC[6a])(F)2	F(CCFO)	O(C[6a]C[6a]2)(CCFF)	113.2300	1.103	4	113.2300	1.217	4	113.2300	1.217	4	113.2300	1.217	4	111.5481	7.457	249	111.5481	7.457	249
490	830	893	0:SP3_SP-NON_SP3	C	F	O	2:1:1:1:	4:	4:4:	O-2:F-1:F-1:F-1:	C-4:	C-4:C-4:	C(OC)(F)3	F(CFFO)	O(CCCH)(CF3)	C(OC)(F)3	F(CFFO)	O(CCCH)(CF3)	112.6702	2.681	6	112.6702	7.186	6	112.9907	7.245	9	112.0452	6.864	22	111.7810	5.589	30	111.7810	5.589	30
490	830	893	0:SP3_SP-NON_SP3	C	F	O	2:1:1:1:	4:	4:4:	O-2:F-1:F-1:F-1:	C-4:	C-4:C-4:	C(OC)(F)3	F(CFFO)	O(CCHH)(CF3)	C(OC)(F)3	F(CFFO)	O(CCHH)(CF3)	113.6317	3.176	3	113.6317	10.090	3	112.9907	7.245	9	112.0452	6.864	22	111.7810	5.589	30	111.7810	5.589	30
490	830	893	0:SP3_SP-NON_SP3	C	F	O	2:1:1:1:	4:	4:4:	O-2:F-1:F-1:F-1:	C-4:	C[6]-4:C-4:	C(OC[6])(F)3	F(CFFO)	O(C[6]C[6]2C)(CF3)	C(OC[6])(F)3	F(CFFO)	O(C[6]C[6]2C)(CF3)	112.0643	2.868	3	112.0643	8.226	3	111.4903	6.458	12	112.0452	6.864	22	111.7810	5.589	30	111.7810	5.589	30
490	830	893	0:SP3_SP-NON_SP3	C	F	O	2:1:1:1:	4:	4:4:	O-2:F-1:F-1:F-1:	C-4:	C[6]-4:C-4:	C(OC[6])(F)3	F(CFFO)	O(C[6]C[6]2H)(CF3)	C(OC[6])(F)3	F(CFFO)	O(C[6]C[6]2H)(CF3)	111.2989	2.580	9	111.2989	6.658	9	111.4903	6.458	12	112.0452	6.864	22	111.7810	5.589	30	111.7810	5.589	30
490	830	893	0:SP3_SP-NON_SP3	C	F	O	2:1:1:1:	4:	4:4:	O-2:F-1:H-1:H-1:	C-4:	C-4:C-4:	C(OC)(F)(H)2	F(CHHO)	O(CN[5a]HH)(CFHH)	C(OC)(F)(H)2	F(CHHO)	O(CN[5a]HH)(CFHH)	110.1960	0.000	1	110.1960	0.000	1	110.1960	0.000	1	112.0452	6.864	22	111.7810	5.589	30	111.7810	5.589	30
490	830	893	0:SP3_SP-NON_SP3	C	F	O	4:2:1:1:	4:	4:4:	C-4:O-2:F-1:F-1:	C-4:	C-4:C-4:	C(CFFO)(OC)(F)2	F(CCFO)	O(CCFF)2	C(CFFO)(OC)(F)2	F(CCFO)	O(CCFF)2	111.9400	0.861	4	111.9400	0.741	4	111.0544	1.739	8	111.0544	1.739	8	111.7810	5.589	30	111.7810	5.589	30
490	830	893	0:SP3_SP-NON_SP3	C	F	O	4:2:1:1:	4:	4:4:	C-4:O-2:F-1:F-1:	C-4:	C-4:C-4:	C(CHHO)(OC)(F)2	F(CCFO)	O(CCFF)2	C(CHHO)(OC)(F)2	F(CCFO)	O(CCFF)2	110.1688	1.107	4	110.1688	1.225	4	111.0544	1.739	8	111.0544	1.739	8	111.7810	5.589	30	111.7810	5.589	30
490	830	896	0:SP3_SP-NON_SPD5	C	F	S[3,3]	5:1:1:1:	4:	8:2:2:4:1:	S[3,3]-5:F-1:F-1:F-1:	C-4:	Nb[3x3,5,6,6]-8:O[3]-2:O[3]-2:C-4:O-1:	C(S[3,3]Nb[3x3,5,6,6]O[3]2O)(F)3	F(CS[3,3]FF)	S[3,3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]N[3]N[6]2O[3]2)(O[3]Nb[3x3,5,6,6])2(CF3)(O)	C(S[3,3]Nb[3x3,5,6,6]O[3]2O)(F)3	F(CS[3,3]FF)	S[3,3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]N[3]N[6]2O[3]2)(O[3]Nb[3x3,5,6,6])2(CF3)(O){1|H<1>,2|C<4>,7|C<3>}	110.3790	2.165	3	110.3790	4.689	3	110.3790	4.689	3	110.3790	4.689	3	110.3790	4.689	3	110.3790	4.689	3
490	830	908	0:SP3_SP-NON_SP2	C	F	Se	3:1:1:1:	4:	3:4:3:	Se-3:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:C-3:	C(SeC[6a]C)(F)3	F(CSeFF)	Se(C[6a]C[6a]2)(CF3)(CCC)	C(SeC[6a]C)(F)3	F(CSeFF)	Se(C[6a]C[6a]2)(CF3)(CCC)	110.8457	3.085	3	110.8457	9.519	3	110.8457	9.519	3	110.8457	9.519	3	110.8457	9.519	3	110.8457	9.519	3
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	3:4:	S-2:F-1:F-1:F-1:	C-4:	C-3:C-4:	C(SC)(F)3	F(CFFS)	S(CC[6a]O)(CF3)	C(SC)(F)3	F(CFFS)	S(CC[6a]O)(CF3)	111.8223	3.396	3	111.8223	11.532	3	111.8223	11.532	3	111.9849	9.268	116	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	3:4:	S-2:F-1:F-1:F-1:	C-4:	C[5]-3:C-4:	C(SC[5])(F)3	F(CFFS)	S(C[5]C[5]2)(CF3)	C(SC[5])(F)3	F(CFFS)	S(C[5]C[5]2)(CF3)	112.2073	2.722	3	112.2073	7.409	3	111.7548	6.714	6	111.9849	9.268	116	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	3:4:	S-2:F-1:F-1:F-1:	C-4:	C[5]-3:C-4:	C(SC[5])(F)3	F(CFFS)	S(C[5]N[5]2)(CF3)	C(SC[5])(F)3	F(CFFS)	S(C[5]N[5]2)(CF3)	111.3023	2.960	3	111.3023	8.761	3	111.7548	6.714	6	111.9849	9.268	116	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	3:4:	S-2:F-1:F-1:F-1:	C-4:	C[5a]-3:C-4:	C(SC[5a])(F)3	F(CFFS)	S(C[5a]C[5a,6a]C[5a])(CF3)	C(SC[5a])(F)3	F(CFFS)	S(C[5a]C[5a,6a]C[5a])(CF3)	112.4160	2.487	3	112.4160	6.186	3	112.1588	8.537	6	111.9849	9.268	116	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	3:4:	S-2:F-1:F-1:F-1:	C-4:	C[5a]-3:C-4:	C(SC[5a])(F)3	F(CFFS)	S(C[5a]C[5a]N[5a])(CF3)	C(SC[5a])(F)3	F(CFFS)	S(C[5a]C[5a]N[5a])(CF3)	111.9017	3.867	3	111.9017	14.957	3	112.1588	8.537	6	111.9849	9.268	116	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	3:4:	S-2:F-1:F-1:F-1:	C-4:	C[6]-3:C-4:	C(SC[6])(F)3	F(CFFS)	S(C[6]C[5,6]C[6])(CF3)	C(SC[6])(F)3	F(CFFS)	S(C[6]C[5,6]C[6])(CF3)	111.8860	2.864	3	111.8860	8.201	3	112.1598	7.981	12	111.9849	9.268	116	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	3:4:	S-2:F-1:F-1:F-1:	C-4:	C[6]-3:C-4:	C(SC[6])(F)3	F(CFFS)	S(C[6]C[6,6a]C[6])(CF3)	C(SC[6])(F)3	F(CFFS)	S(C[6]C[6,6a]C[6])(CF3)	112.2511	2.981	9	112.2511	8.887	9	112.1598	7.981	12	111.9849	9.268	116	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	3:4:	S-2:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(SC[6a])(F)3	F(CFFS)	S(C[6a]C[6,6a]C[6a])(CF3)	C(SC[6a])(F)3	F(CFFS)	S(C[6a]C[6,6a]C[6a])(CF3)	111.2265	4.804	12	111.2265	23.074	12	112.0435	9.766	87	111.9849	9.268	116	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	3:4:	S-2:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(SC[6a])(F)3	F(CFFS)	S(C[6a]C[6a,6a]C[6a])(CF3)	C(SC[6a])(F)3	F(CFFS)	S(C[6a]C[6a,6a]C[6a])(CF3)	112.4460	2.905	6	112.4460	8.436	6	112.0435	9.766	87	111.9849	9.268	116	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	3:4:	S-2:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(SC[6a])(F)3	F(CFFS)	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	F(CFFS)	S(C[6a]C[6a]2)(CF3)	112.1505	2.803	69	112.1505	7.854	69	112.0435	9.766	87	111.9849	9.268	116	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	3:4:	S-2:F-1:F-1:H-1:	C-4:	C-3:C-4:	C(SC)(F)2(H)	F(CFHS)	S(CC[6a]C)(CFFH)	C(SC)(F)2(H)	F(CFHS)	S(CC[6a]C)(CFFH)	108.7995	4.164	2	108.7995	17.340	2	108.7995	17.340	2	111.9849	9.268	116	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	4:3:	S-2:F-1:F-1:F-1:	C-4:	C-4:C-3:	C(SC)(F)3	F(CFFS)	S(CF3)(CCC)	C(SC)(F)3	F(CFFS)	S(CF3)(CCC)	112.2393	3.030	15	112.2393	9.181	15	112.1816	11.610	21	112.1816	11.610	21	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	4:3:	S-2:F-1:F-1:F-1:	C-4:	C-4:C-3:	C(SC)(F)3	F(CFFS)	S(CF3)(CCP)	C(SC)(F)3	F(CFFS)	S(CF3)(CCP)	112.5727	2.940	3	112.5727	8.642	3	112.1816	11.610	21	112.1816	11.610	21	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:1:1:1:	4:	4:3:	S-2:F-1:F-1:F-1:	C-4:	C-4:C-3:	C(SC)(F)3	F(CFFS)	S(CF3)(CCS)	C(SC)(F)3	F(CFFS)	S(CF3)(CCS)	111.5023	6.499	3	111.5023	42.239	3	112.1816	11.610	21	112.1816	11.610	21	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	2:3:1:1:	4:	3:4:	S-2:C-3:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(SC[6a])(CNO)(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)	C(SC[6a])(CNO)(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)	111.4605	0.418	2	111.4605	0.175	2	111.4605	0.175	2	111.4605	0.175	2	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	3:2:1:1:	4:	3:4:	C-3:S-2:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(CC[5,6]O)(SC[6a])(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)	C(CC[5,6]O)(SC[6a])(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)	108.9475	4.228	2	108.9475	17.874	2	108.9475	17.874	2	108.9475	17.874	2	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	4:2:1:1:	4:	3:4:	C-4:S-2:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(CC[6a]HH)(SC[6a])(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)	C(CC[6a]HH)(SC[6a])(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)	109.3375	0.278	2	109.3375	0.077	2	110.5208	1.971	4	111.0263	1.338	8	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	4:2:1:1:	4:	3:4:	C-4:S-2:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(CN[5a]FF)(SC[6a])(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)	C(CN[5a]FF)(SC[6a])(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)	111.7040	0.486	2	111.7040	0.237	2	110.5208	1.971	4	111.0263	1.338	8	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	4:2:1:1:	4:	3:4:	C[5]-4:S-2:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(C[5]C[5,5,6]O[5]O)(SC[6a])(F)2	F(CC[5]FS)	S(C[6a]C[6a]2)(CC[5]FF)	C(C[5]C[5,5,6]O[5]O)(SC[6a])(F)2	F(CC[5]FS)	S(C[6a]C[6a]2)(CC[5]FF)	111.6575	0.409	2	111.6575	0.168	2	111.6575	0.168	2	111.0263	1.338	8	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP2	C	F	S	4:2:1:1:	4:	3:4:	P-4:S-2:F-1:F-1:	C-4:	C-3:C-4:	C(PO3)(SC)(F)2	F(CFPS)	S(CC[6a]C)(CFFP)	C(PO3)(SC)(F)2	F(CFPS)	S(CC[6a]C)(CFFP)	111.4060	1.086	2	111.4060	1.180	2	111.4060	1.180	2	111.0263	1.338	8	111.9133	9.134	149	111.9133	9.134	149
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	3:4:	S-2:F-1:F-1:F-1:	C-4:	N[5]-3:C-4:	C(SN[5])(F)3	F(CFFS)	S(N[5]C[5,5,6]S[5])(CF3)	C(SN[5])(F)3	F(CFFS)	S(N[5]C[5,5,6]S[5])(CF3)	111.4620	3.528	12	111.4620	12.450	12	111.4620	12.450	12	111.0364	12.707	14	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	3:4:	S-2:F-1:F-1:H-1:	C-4:	N[5]-3:C-4:	C(SN[5])(F)2(H)	F(CFHS)	S(N[5]C[5]2)(CFFH)	C(SN[5])(F)2(H)	F(CFHS)	S(N[5]C[5]2)(CFFH)	108.4825	3.608	2	108.4825	13.020	2	108.4825	13.020	2	111.0364	12.707	14	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:2:	S-2:Cl-1:Cl-1:F-1:	C-4:	C-4:C-2:	C(SC)(Cl)2(F)	F(CCl2S)	S(CCl2F)(CN)	C(SC)(Cl)2(F)	F(CCl2S)	S(CCl2F)(CN)	110.8620	0.000	1	110.8620	0.000	1	110.8620	0.000	1	111.0440	7.745	6	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:2:	S-2:F-1:F-1:F-1:	C-4:	C-4:S-2:	C(SS)(F)3	F(CFFS)	S(CF3)(SC)	C(SS)(F)3	F(CFFS)	S(CF3)(SC)	111.0804	3.110	5	111.0804	9.671	5	111.0804	9.671	5	111.0440	7.745	6	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:3:	S-2:F-1:F-1:F-1:	C-4:	C-4:N-3:	C(SN)(F)3	F(CFFS)	S(CF3)(NSS)	C(SN)(F)3	F(CFFS)	S(CF3)(NSS)	111.1080	3.393	6	111.1080	11.511	6	111.1080	11.511	6	111.1080	11.511	6	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:F-1:	C-4:	C-4:C-4:	C(SC)(F)3	F(CFFS)	S(CCCH)(CF3)	C(SC)(F)3	F(CFFS)	S(CCCH)(CF3)	112.0895	3.184	6	112.0895	10.138	6	112.5265	8.124	27	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:F-1:	C-4:	C-4:C-4:	C(SC)(F)3	F(CFFS)	S(CCHH)(CF3)	C(SC)(F)3	F(CFFS)	S(CCHH)(CF3)	112.5026	2.687	9	112.5026	7.223	9	112.5265	8.124	27	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:F-1:	C-4:	C-4:C-4:	C(SC)(F)3	F(CFFS)	S(CC[5]CH)(CF3)	C(SC)(F)3	F(CFFS)	S(CC[5]CH)(CF3)	112.9737	2.495	3	112.9737	6.223	3	112.5265	8.124	27	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:F-1:	C-4:	C-4:C-4:	C(SC)(F)3	F(CFFS)	S(CC[6]CC)(CF3)	C(SC)(F)3	F(CFFS)	S(CC[6]CC)(CF3)	113.8560	3.530	3	113.8560	12.462	3	112.5265	8.124	27	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:F-1:	C-4:	C-4:C-4:	C(SC)(F)3	F(CFFS)	S(CC[6a]CH)(CF3)	C(SC)(F)3	F(CFFS)	S(CC[6a]CH)(CF3)	112.1110	3.385	6	112.1110	11.460	6	112.5265	8.124	27	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:F-1:	C-4:	C[5]-4:C-4:	C(SC[5])(F)3	F(CFFS)	S(C[5]C[5,6a]C[6a]C[5])(CF3)	C(SC[5])(F)3	F(CFFS)	S(C[5]C[5,6a]C[6a]C[5])(CF3)	111.8995	2.926	6	111.8995	8.563	6	112.4539	9.191	24	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:F-1:	C-4:	C[5]-4:C-4:	C(SC[5])(F)3	F(CFFS)	S(C[5]C[5]2C)(CF3)	C(SC[5])(F)3	F(CFFS)	S(C[5]C[5]2C)(CF3)	111.8345	2.312	6	111.8345	5.343	6	112.4539	9.191	24	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:F-1:	C-4:	C[5]-4:C-4:	C(SC[5])(F)3	F(CFFS)	S(C[5]C[5]2H)(CF3)	C(SC[5])(F)3	F(CFFS)	S(C[5]C[5]2H)(CF3)	111.0780	3.472	3	111.0780	12.052	3	112.4539	9.191	24	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:F-1:	C-4:	C[5]-4:C-4:	C(SC[5])(F)3	F(CFFS)	S(C[5]C[5]2Ru)(CF3)	C(SC[5])(F)3	F(CFFS)	S(C[5]C[5]2Ru)(CF3)	111.9487	3.033	3	111.9487	9.201	3	112.4539	9.191	24	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:F-1:	C-4:	C[5]-4:C-4:	C(SC[5])(F)3	F(CFFS)	S(C[5]C[5]2S)(CF3)	C(SC[5])(F)3	F(CFFS)	S(C[5]C[5]2S)(CF3)	114.5682	3.520	6	114.5682	12.389	6	112.4539	9.191	24	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:F-1:	C-4:	C[6]-4:C-4:	C(SC[6])(F)3	F(CFFS)	S(C[6]C[6]2C)(CF3)	C(SC[6])(F)3	F(CFFS)	S(C[6]C[6]2C)(CF3)	112.4283	4.103	3	112.4283	16.837	3	112.1970	11.229	9	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:F-1:	C-4:	C[6]-4:C-4:	C(SC[6])(F)3	F(CFFS)	S(C[6]C[6]2H)(CF3)	C(SC[6])(F)3	F(CFFS)	S(C[6]C[6]2H)(CF3)	112.0813	3.344	6	112.0813	11.184	6	112.1970	11.229	9	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:F-1:	C-4:	S-4:C-4:	C(SS)(F)3	F(CFFS)	S(SC[6a]OO)(CF3)	C(SS)(F)3	F(CFFS)	S(SC[6a]OO)(CF3)	111.3653	4.616	3	111.3653	21.306	3	111.3653	21.306	3	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	2:1:1:1:	4:	4:4:	S-2:F-1:F-1:H-1:	C-4:	C[5,6]-4:C-4:	C(SC[5,6])(F)2(H)	F(CFHS)	S(C[5,6]C[5,5,6]2H)(CFFH)	C(SC[5,6])(F)2(H)	F(CFHS)	S(C[5,6]C[5,5,6]2H)(CFFH)	112.8510	1.041	2	112.8510	1.083	2	112.8510	1.083	2	112.4104	8.760	65	111.9974	9.470	92	111.9974	9.470	92
490	830	909	0:SP3_SP-NON_SP3	C	F	S	4:3:2:1:	4:	4:3:	C-4:C-3:S-2:F-1:	C-4:	C-4:N-3:	C(CC[6a]HH)(COO)(SN)(F)	F(CCCS)	S(CCCF)(NCC)	C(CC[6a]HH)(COO)(SN)(F)	F(CCCS)	S(CCCF)(NCC)	109.6620	0.000	1	109.6620	0.000	1	109.6620	0.000	1	109.6620	0.000	1	111.9974	9.470	92	111.9974	9.470	92
490	830	921	0:SP3_SP-NON_SP3	C	F	Se	2:1:1:1:	4:	3:4:	Se-2:F-1:F-1:H-1:	C-4:	C-3:C-4:	C(SeC)(F)2(H)	F(CSeFH)	Se(CC[5]O)(CFFH)	C(SeC)(F)2(H)	F(CSeFH)	Se(CC[5]O)(CFFH)	109.7340	2.314	2	109.7340	5.353	2	109.7340	5.353	2	109.7340	5.353	2	111.6611	5.454	11	111.6611	5.454	11
490	830	921	0:SP3_SP-NON_SP3	C	F	Se	2:1:1:1:	4:	4:4:	Se-2:F-1:F-1:F-1:	C-4:	C-4:C-4:	C(SeC)(F)3	F(CSeFF)	Se(CCCH)(CF3)	C(SeC)(F)3	F(CSeFF)	Se(CCCH)(CF3)	111.8627	2.566	6	111.8627	6.585	6	111.8627	6.585	6	112.0893	5.014	9	111.6611	5.454	11	111.6611	5.454	11
490	830	921	0:SP3_SP-NON_SP3	C	F	Se	2:1:1:1:	4:	4:4:	Se-2:F-1:F-1:F-1:	C-4:	C[6]-4:C-4:	C(SeC[6])(F)3	F(CSeFF)	Se(C[6]C[6]O[6]H)(CF3)	C(SeC[6])(F)3	F(CSeFF)	Se(C[6]C[6]O[6]H)(CF3)	112.5427	1.769	3	112.5427	3.131	3	112.5427	3.131	3	112.0893	5.014	9	111.6611	5.454	11	111.6611	5.454	11
490	830	924	0:SP3_SP-NON_SP-NON	C	F	Br	1:1:1:1:	4:	4:	Br-1:Br-1:Br-1:F-1:	C-4:	C-4:	C(Br)3(F)	F(CBr3)	Br(CBr2F)	C(Br)3(F)	F(CBr3)	Br(CBr2F)	107.9089	0.594	9	107.9089	0.352	9	107.9089	0.352	9	107.9089	0.352	9	108.4787	1.627	60	108.4787	1.627	60
490	830	924	0:SP3_SP-NON_SP-NON	C	F	Br	3:1:1:1:	4:	4:	C-3:Br-1:F-1:F-1:	C-4:	C-4:	C(CN[5a]N)(Br)(F)2	F(CBrCF)	Br(CCFF)	C(CN[5a]N)(Br)(F)2	F(CBrCF)	Br(CCFF)	107.3475	0.103	2	107.3475	0.011	2	107.3475	0.011	2	107.6825	0.250	4	108.4787	1.627	60	108.4787	1.627	60
490	830	924	0:SP3_SP-NON_SP-NON	C	F	Br	3:1:1:1:	4:	4:	C[6]-3:Br-1:F-1:F-1:	C-4:	C-4:	C(C[6]N[6]2)(Br)(F)2	F(CC[6]BrF)	Br(CC[6]FF)	C(C[6]N[6]2)(Br)(F)2	F(CC[6]BrF)	Br(CC[6]FF)	108.0175	0.538	2	108.0175	0.290	2	108.0175	0.290	2	107.6825	0.250	4	108.4787	1.627	60	108.4787	1.627	60
490	830	924	0:SP3_SP-NON_SP-NON	C	F	Br	4:1:1:1:	4:	4:	C-4:Br-1:Br-1:F-1:	C-4:	C-4:	C(CC[6a]HO)(Br)2(F)	F(CBr2C)	Br(CBrCF)	C(CC[6a]HO)(Br)2(F)	F(CBr2C)	Br(CBrCF)	106.3580	0.209	2	106.3580	0.044	2	106.3580	0.044	2	108.7494	1.476	46	108.4787	1.627	60	108.4787	1.627	60
490	830	924	0:SP3_SP-NON_SP-NON	C	F	Br	4:1:1:1:	4:	4:	C-4:Br-1:F-1:F-1:	C-4:	C-4:	C(CBrFF)(Br)(F)2	F(CBrCF)	Br(CCFF)	C(CBrFF)(Br)(F)2	F(CBrCF)	Br(CCFF)	109.4365	0.580	4	109.4365	0.336	4	109.1209	0.506	38	108.7494	1.476	46	108.4787	1.627	60	108.4787	1.627	60
490	830	924	0:SP3_SP-NON_SP-NON	C	F	Br	4:1:1:1:	4:	4:	C-4:Br-1:F-1:F-1:	C-4:	C-4:	C(CCFF)(Br)(F)2	F(CBrCF)	Br(CCFF)	C(CCFF)(Br)(F)2	F(CBrCF)	Br(CCFF)	109.2180	0.597	28	109.2180	0.357	28	109.1209	0.506	38	108.7494	1.476	46	108.4787	1.627	60	108.4787	1.627	60
490	830	924	0:SP3_SP-NON_SP-NON	C	F	Br	4:1:1:1:	4:	4:	C-4:Br-1:F-1:F-1:	C-4:	C-4:	C(CC[5]FF)(Br)(F)2	F(CBrCF)	Br(CCFF)	C(CC[5]FF)(Br)(F)2	F(CBrCF)	Br(CCFF)	109.0030	0.584	4	109.0030	0.341	4	109.1209	0.506	38	108.7494	1.476	46	108.4787	1.627	60	108.4787	1.627	60
490	830	924	0:SP3_SP-NON_SP-NON	C	F	Br	4:1:1:1:	4:	4:	C-4:Br-1:F-1:F-1:	C-4:	C-4:	C(CC[6a]CO)(Br)(F)2	F(CBrCF)	Br(CCFF)	C(CC[6a]CO)(Br)(F)2	F(CBrCF)	Br(CCFF)	107.3660	0.440	2	107.3660	0.193	2	109.1209	0.506	38	108.7494	1.476	46	108.4787	1.627	60	108.4787	1.627	60
490	830	924	0:SP3_SP-NON_SP-NON	C	F	Br	4:1:1:1:	4:	4:	C[5]-4:Br-1:F-1:F-1:	C-4:	C-4:	C(C[5]C[5]N[5]H)(Br)(F)2	F(CC[5]BrF)	Br(CC[5]FF)	C(C[5]C[5]N[5]H)(Br)(F)2	F(CC[5]BrF)	Br(CC[5]FF)	107.9505	0.508	2	107.9505	0.258	2	107.9505	0.258	2	108.7494	1.476	46	108.4787	1.627	60	108.4787	1.627	60
490	830	924	0:SP3_SP-NON_SP-NON	C	F	Br	4:1:1:1:	4:	4:	P-4:Br-1:F-1:F-1:	C-4:	C-4:	C(PC[6a]2Rh)(Br)(F)2	F(CBrFP)	Br(CFFP)	C(PC[6a]2Rh)(Br)(F)2	F(CBrFP)	Br(CFFP)	104.9655	0.803	2	104.9655	0.644	2	106.8155	4.826	4	108.7494	1.476	46	108.4787	1.627	60	108.4787	1.627	60
490	830	924	0:SP3_SP-NON_SP-NON	C	F	Br	4:1:1:1:	4:	4:	P-4:Br-1:F-1:F-1:	C-4:	C-4:	C(PC[6a]2S)(Br)(F)2	F(CBrFP)	Br(CFFP)	C(PC[6a]2S)(Br)(F)2	F(CBrFP)	Br(CFFP)	108.6655	0.378	2	108.6655	0.143	2	106.8155	4.826	4	108.7494	1.476	46	108.4787	1.627	60	108.4787	1.627	60
490	830	924	0:SP3_SP-NON_SP-NON	C	F	Br	4:3:1:1:	4:	4:	C-4:C-3:Br-1:F-1:	C-4:	C-4:	C(CC[5]HO)(COO)(Br)(F)	F(CBrCC)	Br(CCCF)	C(CC[5]HO)(COO)(Br)(F)	F(CBrCC)	Br(CCCF)	104.3360	0.000	1	104.3360	0.000	1	104.3360	0.000	1	104.3360	0.000	1	108.4787	1.627	60	108.4787	1.627	60
490	830	930	0:SP3_SP-NON_SP2	C	F	C	2:3:1:1:	4:	4:3:1:	S-2:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(SC[6a])(CNO)(F)2	F(CCFS)	C(CFFS)(NCH)(O)	C(SC[6a])(CNO)(F)2	F(CCFS)	C(CFFS)(NCH)(O)	110.4445	2.162	2	110.4445	4.673	2	110.4445	4.673	2	110.4445	4.673	2	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NC[5])(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NC[5])(CF3)(O)	111.7217	2.595	3	111.7217	6.736	3	111.9256	2.733	15	111.7732	2.393	39	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NC[5a])(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NC[5a])(CF3)(O)	111.9963	1.738	3	111.9963	3.022	3	111.9256	2.733	15	111.7732	2.393	39	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NC[6])(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NC[6])(CF3)(O)	111.4187	1.166	3	111.4187	1.360	3	111.9256	2.733	15	111.7732	2.393	39	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NC[6a])(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NC[6a])(CF3)(O)	112.5440	1.254	3	112.5440	1.573	3	111.9256	2.733	15	111.7732	2.393	39	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NN[5])(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NN[5])(CF3)(O)	111.9473	2.326	3	111.9473	5.410	3	111.9256	2.733	15	111.7732	2.393	39	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:1:	C-3:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:	C(COO)(F)3	F(CCFF)	C(OB[3x6])(CF3)(O)	C(COO)(F)3	F(CCFF)	C(OB[3x6])(CF3)(O)	111.1033	2.784	3	111.1033	7.748	3	111.6779	2.266	24	111.7732	2.393	39	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:1:	C-3:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:	C(COO)(F)3	F(CCFF)	C(OC[6,6])(CF3)(O)	C(COO)(F)3	F(CCFF)	C(OC[6,6])(CF3)(O)	112.2553	1.607	6	112.2553	2.581	6	111.6779	2.266	24	111.7732	2.393	39	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:1:	C-3:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:	C(COO)(F)3	F(CCFF)	C(OC[6a])(CF3)(O)	C(COO)(F)3	F(CCFF)	C(OC[6a])(CF3)(O)	111.4347	2.368	3	111.4347	5.608	3	111.6779	2.266	24	111.7732	2.393	39	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:1:	C-3:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:	C(COO)(F)3	F(CCFF)	C(OI[5])(CF3)(O)	C(COO)(F)3	F(CCFF)	C(OI[5])(CF3)(O)	111.5937	0.917	12	111.5937	0.840	12	111.6779	2.266	24	111.7732	2.393	39	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-2:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CC[5])(CF3)(OZn)	C(CCO)(F)3	F(CCFF)	C(CC[5])(CF3)(OZn)	111.7407	1.500	3	111.7407	2.249	3	111.7407	2.249	3	112.0241	2.388	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:2:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:N-2:	C(CNN)(F)3	F(CCFF)	C(NC[6a])(CF3)(NC)	C(CNN)(F)3	F(CCFF)	C(NC[6a])(CF3)(NC)	111.1800	1.674	3	111.1800	2.803	3	111.1800	2.803	3	112.0241	2.388	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:2:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:O-2:	C(CNO)(F)3	F(CCFF)	C(NC[5a])(CF3)(OC)	C(CNO)(F)3	F(CCFF)	C(NC[5a])(CF3)(OC)	111.7127	0.927	3	111.7127	0.860	3	112.2121	2.460	18	112.0241	2.388	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:2:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:O-2:	C(CNO)(F)3	F(CCFF)	C(NC[6a])(CF3)(OC)	C(CNO)(F)3	F(CCFF)	C(NC[6a])(CF3)(OC)	112.7092	1.894	9	112.7092	3.587	9	112.2121	2.460	18	112.0241	2.388	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:2:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:O-2:	C(CNO)(F)3	F(CCFF)	C(NN[5])(CF3)(ONi)	C(CNO)(F)3	F(CCFF)	C(NN[5])(CF3)(ONi)	111.7160	1.179	6	111.7160	1.390	6	112.2121	2.460	18	112.0241	2.388	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a])(CF3)(CCC)	C(CCN)(F)3	F(CCFF)	C(NC[6a])(CF3)(CCC)	111.9600	1.452	3	111.9600	2.109	3	111.9802	2.089	12	111.9802	2.089	12	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a])(CF3)(CCH)	C(CCN)(F)3	F(CCFF)	C(NC[6a])(CF3)(CCH)	112.4760	2.948	3	112.4760	8.688	3	111.9802	2.089	12	111.9802	2.089	12	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a])(CF3)(CCN)	C(CCN)(F)3	F(CCFF)	C(NC[6a])(CF3)(CCN)	111.7423	0.250	6	111.7423	0.062	6	111.9802	2.089	12	111.9802	2.089	12	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:4:	C-3:F-1:F-1:F-1:	C-4:	C-2:C-4:C-4:	C(CCC)(F)3	F(CCFF)	C(CC[5])(CF3)2	C(CCC)(F)3	F(CCFF)	C(CC[5])(CF3)2	111.6245	1.183	6	111.6245	1.401	6	111.6245	1.401	6	112.2108	1.889	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:4:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:C-4:	C(CCN)(F)3	F(CCFF)	C(NC[6a])(CC3)(CF3)	C(CCN)(F)3	F(CCFF)	C(NC[6a])(CC3)(CF3)	112.0650	1.003	3	112.0650	1.006	3	112.4062	1.982	18	112.2108	1.889	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:4:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:C-4:	C(CCN)(F)3	F(CCFF)	C(NC[6a])(CCCH)(CF3)	C(CCN)(F)3	F(CCFF)	C(NC[6a])(CCCH)(CF3)	112.3847	2.242	3	112.3847	5.026	3	112.4062	1.982	18	112.2108	1.889	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	2:4:4:	C-3:F-1:F-1:F-1:	C-4:	N-2:C-4:C-4:	C(CCN)(F)3	F(CCFF)	C(NN[4])(CF3)2	C(CCN)(F)3	F(CCFF)	C(NN[4])(CF3)2	112.4968	1.388	12	112.4968	1.926	12	112.4062	1.982	18	112.2108	1.889	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:2:4:	C-3:Cl-1:F-1:F-1:	C-4:	C-3:N-2:C-4:	C(CCN)(Cl)(F)2	F(CClCF)	C(CC[5]H)(NC[6a])(CClFF)	C(CCN)(Cl)(F)2	F(CClCF)	C(CC[5]H)(NC[6a])(CClFF)	113.0400	0.832	2	113.0400	0.691	2	113.0400	0.691	2	112.4363	1.269	26	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:2:4:	C-3:F-1:F-1:F-1:	C-4:	C[5]-3:N-2:C-4:	C(CC[5]N)(F)3	F(CCFF)	C(C[5]C[5]2)(NC[6a])(CF3)	C(CC[5]N)(F)3	F(CCFF)	C(C[5]C[5]2)(NC[6a])(CF3)	112.5280	1.394	3	112.5280	1.942	3	112.5280	1.942	3	112.4363	1.269	26	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:2:4:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:N-2:C-4:	C(CC[6a]N)(F)3	F(CCFF)	C(C[6a]C[6a]2)(NC[5])(CF3)	C(CC[6a]N)(F)3	F(CCFF)	C(C[6a]C[6a]2)(NC[5])(CF3)	112.5603	1.504	3	112.5603	2.262	3	112.4313	1.213	9	112.4363	1.269	26	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:2:4:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:N-2:C-4:	C(CC[6a]N)(F)3	F(CCFF)	C(C[6a]C[6a]2)(NN[6])(CF3)	C(CC[6a]N)(F)3	F(CCFF)	C(C[6a]C[6a]2)(NN[6])(CF3)	112.6523	1.311	3	112.6523	1.719	3	112.4313	1.213	9	112.4363	1.269	26	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:2:4:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:N-2:C-4:	C(CC[6a]N)(F)3	F(CCFF)	C(C[6a]C[6a]N[6a])(NC[6a])(CF3)	C(CC[6a]N)(F)3	F(CCFF)	C(C[6a]C[6a]N[6a])(NC[6a])(CF3)	112.0813	0.767	3	112.0813	0.588	3	112.4313	1.213	9	112.4363	1.269	26	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:2:4:	C-3:F-1:F-1:F-1:	C-4:	N-3:N-2:C-4:	C(CNN)(F)3	F(CCFF)	C(NC[6a]2)(NC[6a])(CF3)	C(CNN)(F)3	F(CCFF)	C(NC[6a]2)(NC[6a])(CF3)	112.3093	2.023	3	112.3093	4.093	3	112.3093	4.093	3	112.4363	1.269	26	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:2:4:	C-3:F-1:F-1:F-1:	C-4:	N[3]-3:N-2:C-4:	C(CN[3]N)(F)3	F(CCFF)	C(N[3]C[3]2)(NC[6a])(CF3)	C(CN[3]N)(F)3	F(CCFF)	C(N[3]C[3]2)(NC[6a])(CF3)	111.9765	0.686	6	111.9765	0.470	6	111.9765	0.470	6	112.4363	1.269	26	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:2:4:	C-3:F-1:F-1:F-1:	C-4:	N[5a]-3:N-2:C-4:	C(CN[5a]N)(F)3	F(CCFF)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CF3)	C(CN[5a]N)(F)3	F(CCFF)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CF3)	113.0037	1.393	3	113.0037	1.941	3	113.0037	1.941	3	112.4363	1.269	26	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:3:4:	C-3:F-1:F-1:F-1:	C-4:	C[5]-3:C[5]-3:C-4:	C(CC[5]2)(F)3	F(CCFF)	C(C[5]C[5]N[5])2(CF3)	C(CC[5]2)(F)3	F(CCFF)	C(C[5]C[5]N[5])2(CF3)	113.4513	1.173	3	113.4513	1.376	3	113.4513	1.376	3	112.9893	2.195	108	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:3:4:	C-3:F-1:F-1:F-1:	C-4:	C[5]-3:N-3:C-4:	C(CC[5]N)(F)3	F(CCFF)	C(C[5]C[5]2)(NC[6a]H)(CF3)	C(CC[5]N)(F)3	F(CCFF)	C(C[5]C[5]2)(NC[6a]H)(CF3)	112.1380	0.964	3	112.1380	0.928	3	112.1380	0.928	3	112.9893	2.195	108	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:3:4:	C-3:F-1:F-1:F-1:	C-4:	C[5a]-3:C-3:C-4:	C(CC[5a]C)(F)3	F(CCFF)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(CF3)	C(CC[5a]C)(F)3	F(CCFF)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(CF3)	112.8290	1.168	3	112.8290	1.365	3	112.8290	1.365	3	112.9893	2.195	108	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:3:4:	C-3:F-1:F-1:F-1:	C-4:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(F)3	F(CCFF)	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(CF3)	C(CC[5a]C[5])(F)3	F(CCFF)	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(CF3)	112.8567	1.293	9	112.8567	1.672	9	112.8419	1.114	27	112.9893	2.195	108	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:3:4:	C-3:F-1:F-1:F-1:	C-4:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(F)3	F(CCFF)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CF3)	C(CC[5a]C[5])(F)3	F(CCFF)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CF3)	112.5641	0.639	9	112.5641	0.409	9	112.8419	1.114	27	112.9893	2.195	108	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:3:4:	C-3:F-1:F-1:F-1:	C-4:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(F)3	F(CCFF)	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(CF3)	C(CC[5a]C[5])(F)3	F(CCFF)	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(CF3)	113.1220	1.234	3	113.1220	1.524	3	112.8419	1.114	27	112.9893	2.195	108	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:3:4:	C-3:F-1:F-1:F-1:	C-4:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(F)3	F(CCFF)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	C(CC[5a]C[5])(F)3	F(CCFF)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	113.0963	1.261	6	113.0963	1.591	6	112.8419	1.114	27	112.9893	2.195	108	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:3:4:	C-3:F-1:F-1:F-1:	C-4:	C[5a]-3:C[5a]-3:C-4:	C(CC[5a]2)(F)3	F(CCFF)	C(C[5a]C[5a]N[5a])2(CF3)	C(CC[5a]2)(F)3	F(CCFF)	C(C[5a]C[5a]N[5a])2(CF3)	113.1979	1.746	51	113.1979	3.048	51	113.1979	3.048	51	112.9893	2.195	108	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:3:4:	C-3:F-1:F-1:F-1:	C-4:	C[5a]-3:N-3:C-4:	C(CC[5a]N)(F)3	F(CCFF)	C(C[5a]C[5a]S[5a])(NC[6a]Pt)(CF3)	C(CC[5a]N)(F)3	F(CCFF)	C(C[5a]C[5a]S[5a])(NC[6a]Pt)(CF3)	112.2952	1.860	6	112.2952	3.461	6	112.2952	3.461	6	112.9893	2.195	108	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:3:4:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CC[6a]H)(CF3)	C(CC[6a]C)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CC[6a]H)(CF3)	112.8438	1.292	9	112.8438	1.670	9	113.0131	1.560	12	112.9893	2.195	108	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:3:4:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CNiH)(CF3)	C(CC[6a]C)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CNiH)(CF3)	113.5210	1.176	3	113.5210	1.384	3	113.0131	1.560	12	112.9893	2.195	108	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:3:4:	C-3:F-1:F-1:F-1:	C-4:	N[6]-3:C-3:C-4:	C(CN[6]C)(F)3	F(CCFF)	C(N[6]C[6]2)(CC[6a]H)(CF3)	C(CN[6]C)(F)3	F(CCFF)	C(N[6]C[6]2)(CC[6a]H)(CF3)	112.6127	1.166	3	112.6127	1.360	3	112.6127	1.360	3	112.9893	2.195	108	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:Cl-1:	C(CClC)(F)3	F(CCFF)	C(CC[3]H)(CF3)(Cl)	C(CClC)(F)3	F(CCFF)	C(CC[3]H)(CF3)(Cl)	112.5828	0.854	27	112.5828	0.729	27	112.5214	0.688	33	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:Cl-1:	C(CClC)(F)3	F(CCFF)	C(CC[6a]H)(CF3)(Cl)	C(CClC)(F)3	F(CCFF)	C(CC[6a]H)(CF3)(Cl)	112.2448	0.707	6	112.2448	0.500	6	112.5214	0.688	33	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:F-1:	C(CCF)(F)3	F(CCFF)	C(CC[6a]C)(CF3)(F)	C(CCF)(F)3	F(CCFF)	C(CC[6a]C)(CF3)(F)	112.2003	1.405	3	112.2003	1.975	3	112.1364	0.659	12	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:F-1:	C(CCF)(F)3	F(CCFF)	C(CGeF)(CF3)(F)	C(CCF)(F)3	F(CCFF)	C(CGeF)(CF3)(F)	111.6220	0.416	3	111.6220	0.173	3	112.1364	0.659	12	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:F-1:	C(CCF)(F)3	F(CCFF)	C(CRhF)(CF3)(F)	C(CCF)(F)3	F(CCFF)	C(CRhF)(CF3)(F)	112.3617	0.608	6	112.3617	0.369	6	112.1364	0.659	12	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:H-1:	C(CCH)(F)3	F(CCFF)	C(CBrC)(CF3)(H)	C(CCH)(F)3	F(CCFF)	C(CBrC)(CF3)(H)	112.5885	1.549	6	112.5885	2.400	6	112.6201	2.824	54	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:H-1:	C(CCH)(F)3	F(CCFF)	C(CC[6a]2)(CF3)(H)	C(CCH)(F)3	F(CCFF)	C(CC[6a]2)(CF3)(H)	113.5660	1.754	3	113.5660	3.076	3	112.6201	2.824	54	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:H-1:	C(CCH)(F)3	F(CCFF)	C(CC[6a]H)(CF3)(H)	C(CCH)(F)3	F(CCFF)	C(CC[6a]H)(CF3)(H)	112.2077	1.343	24	112.2077	1.804	24	112.6201	2.824	54	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:H-1:	C(CCH)(F)3	F(CCFF)	C(CC[6a]N)(CF3)(H)	C(CCH)(F)3	F(CCFF)	C(CC[6a]N)(CF3)(H)	112.8347	2.797	3	112.8347	7.822	3	112.6201	2.824	54	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:H-1:	C(CCH)(F)3	F(CCFF)	C(CC[6a]O)(CF3)(H)	C(CCH)(F)3	F(CCFF)	C(CC[6a]O)(CF3)(H)	112.8780	2.489	6	112.8780	6.197	6	112.6201	2.824	54	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:H-1:	C(CCH)(F)3	F(CCFF)	C(CC[6a]S)(CF3)(H)	C(CCH)(F)3	F(CCFF)	C(CC[6a]S)(CF3)(H)	113.2473	2.323	6	113.2473	5.396	6	112.6201	2.824	54	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:H-1:	C(CCH)(F)3	F(CCFF)	C(CGeH)(CF3)(H)	C(CCH)(F)3	F(CCFF)	C(CGeH)(CF3)(H)	112.8355	1.138	6	112.8355	1.296	6	112.6201	2.824	54	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:O-1:	C(CCO)(F)3	F(CCFF)	C(CClP)(CF3)(O)	C(CCO)(F)3	F(CCFF)	C(CClP)(CF3)(O)	112.7283	0.967	3	112.7283	0.935	3	112.7283	0.935	3	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C[5]-3:C-4:O-1:	C(CC[5]O)(F)3	F(CCFF)	C(C[5]C[5]2)(CF3)(O)	C(CC[5]O)(F)3	F(CCFF)	C(C[5]C[5]2)(CF3)(O)	111.7849	0.827	18	111.7849	0.684	18	111.6553	0.892	21	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C[5]-3:C-4:O-1:	C(CC[5]O)(F)3	F(CCFF)	C(C[5]N[5,6a]C[5])(CF3)(O)	C(CC[5]O)(F)3	F(CCFF)	C(C[5]N[5,6a]C[5])(CF3)(O)	110.8780	1.433	3	110.8780	2.053	3	111.6553	0.892	21	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(F)3	F(CCFF)	C(C[5a]C[5a]N[5a])(CF3)(O)	C(CC[5a]O)(F)3	F(CCFF)	C(C[5a]C[5a]N[5a])(CF3)(O)	111.5670	1.521	3	111.5670	2.313	3	111.2775	1.714	12	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(F)3	F(CCFF)	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C(CC[5a]O)(F)3	F(CCFF)	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	111.1810	1.318	9	111.1810	1.736	9	111.2775	1.714	12	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C[6]-3:C-4:O-1:	C(CC[6]O)(F)3	F(CCFF)	C(C[6]C[6]2)(CF3)(O)	C(CC[6]O)(F)3	F(CCFF)	C(C[6]C[6]2)(CF3)(O)	111.4962	3.236	6	111.4962	10.470	6	111.4962	10.470	6	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(F)3	F(CCFF)	C(C[6a]C[5a,6a]C[6a])(CF3)(O)	C(CC[6a]O)(F)3	F(CCFF)	C(C[6a]C[5a,6a]C[6a])(CF3)(O)	111.6756	1.443	11	111.6756	2.082	11	111.4820	1.587	57	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(F)3	F(CCFF)	C(C[6a]C[6a,6a]C[6a])(CF3)(O)	C(CC[6a]O)(F)3	F(CCFF)	C(C[6a]C[6a,6a]C[6a])(CF3)(O)	111.8282	2.028	6	111.8282	4.111	6	111.4820	1.587	57	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CF3)(O)	C(CC[6a]O)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CF3)(O)	111.3768	1.085	40	111.3768	1.178	40	111.4820	1.587	57	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NC[5]H)(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NC[5]H)(CF3)(O)	111.5030	2.003	9	111.5030	4.011	9	111.9439	4.062	163	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NC[6]C)(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NC[6]C)(CF3)(O)	111.4564	1.675	9	111.4564	2.805	9	111.9439	4.062	163	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NC[6]H)(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NC[6]H)(CF3)(O)	112.0763	2.769	18	112.0763	7.669	18	111.9439	4.062	163	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NC[6]N[5])(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NC[6]N[5])(CF3)(O)	112.5567	2.078	3	112.5567	4.317	3	111.9439	4.062	163	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NC[6a]C)(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NC[6a]C)(CF3)(O)	111.9284	2.366	15	111.9284	5.598	15	111.9439	4.062	163	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NC[6a]H)(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NC[6a]H)(CF3)(O)	111.9958	1.746	88	111.9958	3.049	88	111.9439	4.062	163	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NC[6a]N)(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NC[6a]N)(CF3)(O)	111.2197	2.969	3	111.2197	8.813	3	111.9439	4.062	163	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NC[6a]Ni)(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NC[6a]Ni)(CF3)(O)	112.7622	2.557	6	112.7622	6.537	6	111.9439	4.062	163	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NC[6a]Pd)(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NC[6a]Pd)(CF3)(O)	112.2827	2.027	3	112.2827	4.108	3	111.9439	4.062	163	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NN[5]C)(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NN[5]C)(CF3)(O)	111.6993	3.172	3	111.6993	10.060	3	111.9439	4.062	163	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CNO)(F)3	F(CCFF)	C(NP[6]H)(CF3)(O)	C(CNO)(F)3	F(CCFF)	C(NP[6]H)(CF3)(O)	111.4070	2.402	6	111.4070	5.771	6	111.9439	4.062	163	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[4,5]C[5])(CF3)(O)	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[4,5]C[5])(CF3)(O)	112.0507	1.422	3	112.0507	2.022	3	111.8451	4.516	39	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[5,5,6]C[5])(CF3)(O)	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[5,5,6]C[5])(CF3)(O)	111.7193	3.900	3	111.7193	15.209	3	111.8451	4.516	39	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[5,5]C[5])(CF3)(O)	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[5,5]C[5])(CF3)(O)	111.7423	4.475	3	111.7423	20.025	3	111.8451	4.516	39	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[5,6a]C[4,5])(CF3)(O)	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[5,6a]C[4,5])(CF3)(O)	112.1360	5.333	3	112.1360	28.437	3	111.8451	4.516	39	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[5,6a]C[5,5])(CF3)(O)	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[5,6a]C[5,5])(CF3)(O)	111.9933	1.578	6	111.9933	2.490	6	111.8451	4.516	39	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[5,6a]C[5])(CF3)(O)	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[5,6a]C[5])(CF3)(O)	111.9560	2.254	3	111.9560	5.079	3	111.8451	4.516	39	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[5]2)(CF3)(O)	C(CN[5]O)(F)3	F(CCFF)	C(N[5]C[5]2)(CF3)(O)	111.7326	0.993	18	111.7326	0.987	18	111.8451	4.516	39	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N[5a]-3:C-4:O-1:	C(CN[5a]O)(F)3	F(CCFF)	C(N[5a]C[5a,6a]B[5a])(CF3)(O)	C(CN[5a]O)(F)3	F(CCFF)	C(N[5a]C[5a,6a]B[5a])(CF3)(O)	112.2250	2.199	3	112.2250	4.835	3	112.2250	4.835	3	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N[6]-3:C-4:O-1:	C(CN[6]O)(F)3	F(CCFF)	C(N[6]C[5,6]C[6])(CF3)(O)	C(CN[6]O)(F)3	F(CCFF)	C(N[6]C[5,6]C[6])(CF3)(O)	111.6547	2.679	3	111.6547	7.175	3	111.7027	3.175	42	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N[6]-3:C-4:O-1:	C(CN[6]O)(F)3	F(CCFF)	C(N[6]C[6,6]C[6])(CF3)(O)	C(CN[6]O)(F)3	F(CCFF)	C(N[6]C[6,6]C[6])(CF3)(O)	111.5580	1.553	6	111.5580	2.413	6	111.7027	3.175	42	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N[6]-3:C-4:O-1:	C(CN[6]O)(F)3	F(CCFF)	C(N[6]C[6,6a]C[6])(CF3)(O)	C(CN[6]O)(F)3	F(CCFF)	C(N[6]C[6,6a]C[6])(CF3)(O)	111.6922	2.683	6	111.6922	7.200	6	111.7027	3.175	42	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:F-1:	C-4:	N[6]-3:C-4:O-1:	C(CN[6]O)(F)3	F(CCFF)	C(N[6]C[6]2)(CF3)(O)	C(CN[6]O)(F)3	F(CCFF)	C(N[6]C[6]2)(CF3)(O)	111.7425	1.612	27	111.7425	2.599	27	111.7027	3.175	42	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCH)(F)2(H)	F(CCFH)	C(CC[6a]2)(CFFH)(H)	C(CCH)(F)2(H)	F(CCFH)	C(CC[6a]2)(CFFH)(H)	110.0100	0.693	2	110.0100	0.480	2	110.0100	0.480	2	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:H-1:	C-4:	N-3:C-4:O-1:	C(CNO)(F)2(H)	F(CCFH)	C(NC[6a]H)(CFFH)(O)	C(CNO)(F)2(H)	F(CCFH)	C(NC[6a]H)(CFFH)(O)	108.6470	1.121	6	108.6470	1.256	6	108.6470	1.256	6	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:F-1:H-1:	C-4:	N[5a]-3:C-4:F-1:	C(CN[5a]F)(F)2(H)	F(CCFH)	C(N[5a]C[5a]N[5a])(CFFH)(F)	C(CN[5a]F)(F)2(H)	F(CCFH)	C(N[5a]C[5a]N[5a])(CFFH)(F)	97.0242	8.242	2	97.0242	67.925	2	97.0242	67.925	2	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:H-1:H-1:	C-4:	C-3:C-4:I-1:	C(CCI)(F)(H)2	F(CCHH)	C(CC[6a]P)(CFHH)(I)	C(CCI)(F)(H)2	F(CCHH)	C(CC[6a]P)(CFHH)(I)	111.4306	1.523	5	111.4306	2.319	5	111.4308	1.855	6	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:H-1:H-1:	C-4:	C-3:C-4:I-1:	C(CCI)(F)(H)2	F(CCHH)	C(CC[6a]P[6])(CFHH)(I)	C(CCI)(F)(H)2	F(CCHH)	C(CC[6a]P[6])(CFHH)(I)	111.4320	0.000	1	111.4320	0.000	1	111.4308	1.855	6	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:H-1:H-1:	C-4:	N-3:C-4:O-1:	C(CNO)(F)(H)2	F(CCHH)	C(NC[6a]H)(CFHH)(O)	C(CNO)(F)(H)2	F(CCHH)	C(NC[6a]H)(CFHH)(O)	112.3795	0.807	2	112.3795	0.651	2	112.3795	0.651	2	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:1:	C-3:F-1:H-1:H-1:	C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(F)(H)2	F(CCHH)	C(N[5]C[5,6a]C[5])(CFHH)(O)	C(CN[5]O)(F)(H)2	F(CCHH)	C(N[5]C[5,6a]C[5])(CFHH)(O)	107.9865	0.125	2	107.9865	0.016	2	107.9865	0.016	2	111.8157	4.349	465	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:Br-1:F-1:F-1:	C-4:	N[5a]-3:C-4:N-2:	C(CN[5a]N)(Br)(F)2	F(CBrCF)	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	C(CN[5a]N)(Br)(F)2	F(CBrCF)	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	111.9485	0.879	2	111.9485	0.773	2	111.9485	0.773	2	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:C-2:	C(CCC)(F)3	F(CCFF)	C(CC[6a]C)(CF3)(CC)	C(CCC)(F)3	F(CCFF)	C(CC[6a]C)(CF3)(CC)	112.3850	1.848	3	112.3850	3.417	3	112.3850	3.417	3	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CC[5]H)(CF3)(OAl)	C(CCO)(F)3	F(CCFF)	C(CC[5]H)(CF3)(OAl)	112.5516	1.322	14	112.5516	1.748	14	112.8518	2.546	98	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CC[5]H)(CF3)(OCo)	C(CCO)(F)3	F(CCFF)	C(CC[5]H)(CF3)(OCo)	112.8998	1.594	6	112.8998	2.542	6	112.8518	2.546	98	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CC[5]H)(CF3)(OCu)	C(CCO)(F)3	F(CCFF)	C(CC[5]H)(CF3)(OCu)	112.1143	1.697	6	112.1143	2.879	6	112.8518	2.546	98	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CC[5]H)(CF3)(OFe)	C(CCO)(F)3	F(CCFF)	C(CC[5]H)(CF3)(OFe)	112.7731	0.883	12	112.7731	0.780	12	112.8518	2.546	98	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CC[5]H)(CF3)(ONi)	C(CCO)(F)3	F(CCFF)	C(CC[5]H)(CF3)(ONi)	112.6947	1.737	6	112.6947	3.018	6	112.8518	2.546	98	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CC[5]H)(CF3)(OZn)	C(CCO)(F)3	F(CCFF)	C(CC[5]H)(CF3)(OZn)	112.1617	1.175	9	112.1617	1.380	9	112.8518	2.546	98	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CC[6]H)(CF3)(OAl)	C(CCO)(F)3	F(CCFF)	C(CC[6]H)(CF3)(OAl)	113.9031	1.990	12	113.9031	3.961	12	112.8518	2.546	98	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CC[6]H)(CF3)(OCo)	C(CCO)(F)3	F(CCFF)	C(CC[6]H)(CF3)(OCo)	113.3302	1.562	12	113.3302	2.439	12	112.8518	2.546	98	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CC[6]H)(CF3)(OCr)	C(CCO)(F)3	F(CCFF)	C(CC[6]H)(CF3)(OCr)	113.4375	2.448	6	113.4375	5.993	6	112.8518	2.546	98	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CC[6]H)(CF3)(OPd)	C(CCO)(F)3	F(CCFF)	C(CC[6]H)(CF3)(OPd)	112.7780	1.489	6	112.7780	2.218	6	112.8518	2.546	98	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CC[6]H)(CF3)(OPt)	C(CCO)(F)3	F(CCFF)	C(CC[6]H)(CF3)(OPt)	112.4542	1.997	6	112.4542	3.989	6	112.8518	2.546	98	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CC[6a]H)(CF3)(OS)	C(CCO)(F)3	F(CCFF)	C(CC[6a]H)(CF3)(OS)	111.9840	0.582	3	111.9840	0.338	3	112.8518	2.546	98	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C[5a]-3:C-4:N-2:	C(CC[5a]N)(F)3	F(CCFF)	C(C[5a]C[5a,6a]C[5a])(CF3)(NO)	C(CC[5a]N)(F)3	F(CCFF)	C(C[5a]C[5a,6a]C[5a])(CF3)(NO)	112.3493	0.832	3	112.3493	0.692	3	112.3493	0.692	3	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:C-2:	C(CC[6a]C)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CF3)(CC)	C(CC[6a]C)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CF3)(CC)	112.2953	0.967	3	112.2953	0.936	3	112.2953	0.936	3	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CF3)(NN)	C(CC[6a]N)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CF3)(NN)	113.0743	0.836	6	113.0743	0.700	6	112.6448	0.841	12	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CF3)(NO)	C(CC[6a]N)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CF3)(NO)	112.2153	0.841	6	112.2153	0.708	6	112.6448	0.841	12	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:O-2:	C(CC[6a]O)(F)3	F(CCFF)	C(C[6a]C[6a,6a]C[6a])(CF3)(OH)	C(CC[6a]O)(F)3	F(CCFF)	C(C[6a]C[6a,6a]C[6a])(CF3)(OH)	111.2463	2.307	3	111.2463	5.325	3	111.2463	5.325	3	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:N-2:	C(CNN)(F)3	F(CCFF)	C(NC[6a]Cu)(CF3)(NC)	C(CNN)(F)3	F(CCFF)	C(NC[6a]Cu)(CF3)(NC)	112.1406	1.272	12	112.1406	1.617	12	111.7192	3.029	21	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:N-2:	C(CNN)(F)3	F(CCFF)	C(NC[6a]H)(CF3)(NC)	C(CNN)(F)3	F(CCFF)	C(NC[6a]H)(CF3)(NC)	110.5170	1.735	3	110.5170	3.009	3	111.7192	3.029	21	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:N-2:	C(CNN)(F)3	F(CCFF)	C(NC[6a]Zn)(CF3)(NC)	C(CNN)(F)3	F(CCFF)	C(NC[6a]Zn)(CF3)(NC)	111.4777	2.448	6	111.4777	5.991	6	111.7192	3.029	21	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:O-2:	C(CNO)(F)3	F(CCFF)	C(NAlC)(CF3)(OAl)	C(CNO)(F)3	F(CCFF)	C(NAlC)(CF3)(OAl)	111.1253	0.596	3	111.1253	0.355	3	111.9243	1.782	6	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:O-2:	C(CNO)(F)3	F(CCFF)	C(NC[6a]Pd)(CF3)(OPd)	C(CNO)(F)3	F(CCFF)	C(NC[6a]Pd)(CF3)(OPd)	112.7233	1.478	3	112.7233	2.185	3	111.9243	1.782	6	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:F-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(F)2(H)	F(CCFH)	C(C[6a]C[6a]2)(CFFH)(NS)	C(CC[6a]N)(F)2(H)	F(CCFH)	C(C[6a]C[6a]2)(CFFH)(NS)	109.1885	1.166	2	109.1885	1.360	2	109.1885	1.360	2	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(F)(H)2	F(CCHH)	C(C[6a]C[6a]2)(CFHH)(NC)	C(CC[6a]N)(F)(H)2	F(CCHH)	C(C[6a]C[6a]2)(CFHH)(NC)	110.9700	0.000	1	110.9700	0.000	1	110.1155	1.460	2	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:2:	C-3:F-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(F)(H)2	F(CCHH)	C(C[6a]C[6a]2)(CFHH)(NN)	C(CC[6a]N)(F)(H)2	F(CCHH)	C(C[6a]C[6a]2)(CFHH)(NN)	109.2610	0.000	1	109.2610	0.000	1	110.1155	1.460	2	112.4916	2.702	155	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:C-3:	C(CCC)(F)3	F(CCFF)	C(CC[5a]O)(CF3)(CSS)	C(CCC)(F)3	F(CCFF)	C(CC[5a]O)(CF3)(CSS)	112.6493	1.065	3	112.6493	1.133	3	112.4117	0.360	12	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:C-3:	C(CCC)(F)3	F(CCFF)	C(CC[6a]H)(CF3)(COO)	C(CCC)(F)3	F(CCFF)	C(CC[6a]H)(CF3)(COO)	112.5303	0.220	3	112.5303	0.048	3	112.4117	0.360	12	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:C-3:	C(CCC)(F)3	F(CCFF)	C(CN[5]O)(CF3)(CCH)	C(CCC)(F)3	F(CCFF)	C(CN[5]O)(CF3)(CCH)	112.2337	0.488	6	112.2337	0.238	6	112.4117	0.360	12	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	C[5a]-3:C-4:C-3:	C(CC[5a]C)(F)3	F(CCFF)	C(C[5a]C[5a,6a]C[5a])(CF3)(CCH)	C(CC[5a]C)(F)3	F(CCFF)	C(C[5a]C[5a,6a]C[5a])(CF3)(CCH)	113.0620	1.346	3	113.0620	1.812	3	112.2164	1.856	15	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	C[5a]-3:C-4:C-3:	C(CC[5a]C)(F)3	F(CCFF)	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C(CC[5a]C)(F)3	F(CCFF)	C(C[5a]C[5a]S[5a])(CF3)(CCC)	111.9544	1.426	9	111.9544	2.033	9	112.2164	1.856	15	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	C[5a]-3:C-4:C-3:	C(CC[5a]C)(F)3	F(CCFF)	C(C[5a]C[5a]S[5a])(CF3)(CCH)	C(CC[5a]C)(F)3	F(CCFF)	C(C[5a]C[5a]S[5a])(CF3)(CCH)	112.1567	1.289	3	112.1567	1.661	3	112.2164	1.856	15	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CF3)(CCH)	C(CC[6a]C)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CF3)(CCH)	112.7398	1.250	6	112.7398	1.563	6	112.4634	1.606	9	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CF3)(CHN)	C(CC[6a]C)(F)3	F(CCFF)	C(C[6a]C[6a]2)(CF3)(CHN)	111.9107	1.352	3	111.9107	1.827	3	112.4634	1.606	9	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]Al)(CF3)(CCF)	C(CCN)(F)3	F(CCFF)	C(NC[6a]Al)(CF3)(CCF)	111.1232	1.519	6	111.1232	2.307	6	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]Co)(CF3)(CCH)	C(CCN)(F)3	F(CCFF)	C(NC[6a]Co)(CF3)(CCH)	112.4595	1.199	6	112.4595	1.438	6	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]Cu)(CF3)(CCF)	C(CCN)(F)3	F(CCFF)	C(NC[6a]Cu)(CF3)(CCF)	111.8258	1.079	11	111.8258	1.164	11	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]Cu)(CF3)(CCH)	C(CCN)(F)3	F(CCFF)	C(NC[6a]Cu)(CF3)(CCH)	112.5419	0.926	75	112.5419	0.858	75	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]H)(CF3)(CCH)	C(CCN)(F)3	F(CCFF)	C(NC[6a]H)(CF3)(CCH)	112.2017	0.791	6	112.2017	0.626	6	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]Ir)(CF3)(CCH)	C(CCN)(F)3	F(CCFF)	C(NC[6a]Ir)(CF3)(CCH)	112.3414	0.707	15	112.3414	0.500	15	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]Ni)(CF3)(CCH)	C(CCN)(F)3	F(CCFF)	C(NC[6a]Ni)(CF3)(CCH)	112.3482	1.975	15	112.3482	3.902	15	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]Pd)(CF3)(CCH)	C(CCN)(F)3	F(CCFF)	C(NC[6a]Pd)(CF3)(CCH)	112.4894	0.831	9	112.4894	0.690	9	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]Pt)(CF3)(CCN)	C(CCN)(F)3	F(CCFF)	C(NC[6a]Pt)(CF3)(CCN)	111.2165	1.623	6	111.2165	2.633	6	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]Rh)(CF3)(CCH)	C(CCN)(F)3	F(CCFF)	C(NC[6a]Rh)(CF3)(CCH)	112.2648	3.091	12	112.2648	9.552	12	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]Ru)(CF3)(CCH)	C(CCN)(F)3	F(CCFF)	C(NC[6a]Ru)(CF3)(CCH)	112.3929	0.822	35	112.3929	0.676	35	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]Si[4])(CF3)(CFF)	C(CCN)(F)3	F(CCFF)	C(NC[6a]Si[4])(CF3)(CFF)	112.5953	0.784	6	112.5953	0.614	6	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]Zn)(CF3)(CCF)	C(CCN)(F)3	F(CCFF)	C(NC[6a]Zn)(CF3)(CCF)	111.4425	1.230	6	111.4425	1.512	6	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NC[6a]Zn)(CF3)(CCH)	C(CCN)(F)3	F(CCFF)	C(NC[6a]Zn)(CF3)(CCH)	112.2717	1.009	51	112.2717	1.019	51	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NCuH)(CF3)(CCF)	C(CCN)(F)3	F(CCFF)	C(NCuH)(CF3)(CCF)	111.6891	0.732	65	111.6891	0.535	65	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:3:	C-3:F-1:F-1:F-1:	C-4:	N-3:C-4:C-3:	C(CCN)(F)3	F(CCFF)	C(NZnC)(CF3)(CCH)	C(CCN)(F)3	F(CCFF)	C(NZnC)(CF3)(CCH)	112.4358	0.808	6	112.4358	0.652	6	112.1845	1.375	330	112.2002	1.360	366	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:4:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:C-4:	C(CCC)(F)3	F(CCFF)	C(CC[5]C)(CF3)2	C(CCC)(F)3	F(CCFF)	C(CC[5]C)(CF3)2	113.5601	1.411	12	113.5601	1.991	12	113.1631	2.345	24	113.1631	2.345	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:4:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:C-4:	C(CCC)(F)3	F(CCFF)	C(CC[6a]2)(CCHH)(CF3)	C(CCC)(F)3	F(CCFF)	C(CC[6a]2)(CCHH)(CF3)	112.6463	2.188	3	112.6463	4.789	3	113.1631	2.345	24	113.1631	2.345	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:4:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:C-4:	C(CCC)(F)3	F(CCFF)	C(CC[6a]C)(CHHO)(CF3)	C(CCC)(F)3	F(CCFF)	C(CC[6a]C)(CHHO)(CF3)	112.8273	0.547	3	112.8273	0.300	3	113.1631	2.345	24	113.1631	2.345	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:4:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:C-4:	C(CCC)(F)3	F(CCFF)	C(CC[6a]Cl)(CF3)(CH3)	C(CCC)(F)3	F(CCFF)	C(CC[6a]Cl)(CF3)(CH3)	113.1010	2.764	3	113.1010	7.640	3	113.1631	2.345	24	113.1631	2.345	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	3:4:4:	C-3:F-1:F-1:F-1:	C-4:	C-3:C-4:C-4:	C(CCC)(F)3	F(CCFF)	C(CC[6a]H)(CCHH)(CF3)	C(CCC)(F)3	F(CCFF)	C(CC[6a]H)(CCHH)(CF3)	112.4897	1.040	3	112.4897	1.081	3	113.1631	2.345	24	113.1631	2.345	24	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:1:1:	C-3:Cl-1:F-1:F-1:	C-4:	C-4:O-1:O-1:	C(COO)(Cl)(F)2	F(CClCF)	C(CClFF)(O)2	C(COO)(Cl)(F)2	F(CClCF)	C(CClFF)(O)2	111.9192	1.326	10	111.9192	1.758	10	111.9192	1.758	10	112.5556	4.332	600	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:1:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:F-1:F-1:	C(CFF)(F)3	F(CCFF)	C(CF3)(F)2	C(CFF)(F)3	F(CCFF)	C(CF3)(F)2	107.2850	5.361	3	107.2850	28.736	3	107.2850	28.736	3	112.5556	4.332	600	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:1:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-1:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(O)2	C(COO)(F)3	F(CCFF)	C(CF3)(O)2	112.6360	1.910	582	112.6360	3.650	582	112.6360	3.650	582	112.5556	4.332	600	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:1:1:	C-3:F-1:F-1:H-1:	C-4:	C-4:O-1:O-1:	C(COO)(F)2(H)	F(CCFH)	C(CFFH)(O)2	C(COO)(F)2(H)	F(CCFH)	C(CFFH)(O)2	110.4730	0.957	3	110.4730	0.915	3	110.4730	0.915	3	112.5556	4.332	600	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:1:1:	C-3:F-1:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CHH)(F)(H)2	F(CCHH)	C(CFHH)(H)2	C(CHH)(F)(H)2	F(CCHH)	C(CFHH)(H)2	95.4326	0.000	1	95.4326	0.000	1	95.4326	0.000	1	112.5556	4.332	600	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:1:1:	C-3:F-1:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(COO)(F)(H)2	F(CCHH)	C(CFHH)(O)2	C(COO)(F)(H)2	F(CCHH)	C(CFHH)(O)2	111.2810	0.000	1	111.2810	0.000	1	111.2810	0.000	1	112.5556	4.332	600	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:Cl-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(Cl)(F)2	F(CClCF)	C(CClFF)(OMn)(O)	C(COO)(Cl)(F)2	F(CClCF)	C(CClFF)(OMn)(O)	111.9725	0.317	2	111.9725	0.101	2	112.1218	2.274	16	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:Cl-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(Cl)(F)2	F(CClCF)	C(CClFF)(OSn)(O)	C(COO)(Cl)(F)2	F(CClCF)	C(CClFF)(OSn)(O)	112.1431	1.616	14	112.1431	2.612	14	112.1218	2.274	16	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:N-2:Cl-1:	C(CClN)(F)3	F(CCFF)	C(CF3)(NN)(Cl)	C(CClN)(F)3	F(CCFF)	C(CF3)(NN)(Cl)	112.5847	0.651	3	112.5847	0.424	3	112.5847	0.424	3	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:N-2:H-1:	C(CHN)(F)3	F(CCFF)	C(CF3)(NN)(H)	C(CHN)(F)3	F(CCFF)	C(CF3)(NN)(H)	113.8217	1.053	9	113.8217	1.108	9	113.8217	1.108	9	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:N-2:O-1:	C(CNO)(F)3	F(CCFF)	C(CF3)(NC)(O)	C(CNO)(F)3	F(CCFF)	C(CF3)(NC)(O)	111.3563	1.871	3	111.3563	3.500	3	111.9215	4.003	6	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:N-2:O-1:	C(CNO)(F)3	F(CCFF)	C(CF3)(NP)(O)	C(CNO)(F)3	F(CCFF)	C(CF3)(NP)(O)	112.4867	2.356	3	112.4867	5.550	3	111.9215	4.003	6	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:H-1:	C(CHO)(F)3	F(CCFF)	C(CF3)(OP)(H)	C(CHO)(F)3	F(CCFF)	C(CF3)(OP)(H)	110.3060	2.477	3	110.3060	6.134	3	110.3060	6.134	3	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OAg)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OAg)(O)	113.8375	3.258	6	113.8375	10.615	6	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OC)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OC)(O)	111.5872	1.629	9	111.5872	2.652	9	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OCo)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OCo)(O)	111.3030	1.251	11	111.3030	1.565	11	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OCu)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OCu)(O)	112.7816	1.714	12	112.7816	2.939	12	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OFe)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OFe)(O)	112.0207	2.498	3	112.0207	6.240	3	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OH)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OH)(O)	111.8443	2.182	60	111.8443	4.762	60	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OI)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OI)(O)	110.4817	1.219	18	110.4817	1.486	18	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OIn)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OIn)(O)	113.3425	3.860	2	113.3425	14.900	2	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OIr)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OIr)(O)	112.5730	2.432	30	112.5730	5.914	30	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OMg)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OMg)(O)	111.9058	1.903	24	111.9058	3.623	24	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OMo)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OMo)(O)	113.2163	0.558	6	113.2163	0.311	6	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(ONi)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(ONi)(O)	111.8434	1.464	12	111.8434	2.142	12	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OOs)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OOs)(O)	112.2650	2.097	6	112.2650	4.396	6	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OP)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OP)(O)	111.0027	0.468	6	111.0027	0.219	6	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OPd)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OPd)(O)	112.2923	1.554	159	112.2923	2.414	159	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OPt)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OPt)(O)	112.4739	1.842	53	112.4739	3.394	53	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(ORe)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(ORe)(O)	112.5665	2.137	6	112.5665	4.567	6	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(ORh)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(ORh)(O)	112.7953	2.545	3	112.7953	6.477	3	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(ORu)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(ORu)(O)	112.1658	1.641	18	112.1658	2.695	18	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OSi)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OSi)(O)	113.1603	3.138	3	113.1603	9.846	3	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OSn)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OSn)(O)	112.4413	1.652	36	112.4413	2.730	36	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OW)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OW)(O)	113.1352	1.513	8	113.1352	2.289	8	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)3	F(CCFF)	C(CF3)(OZn)(O)	C(COO)(F)3	F(CCFF)	C(CF3)(OZn)(O)	111.9000	1.358	12	111.9000	1.844	12	112.1961	3.364	503	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:S-2:O-1:	C(COS)(F)3	F(CCFF)	C(CF3)(SC)(O)	C(COS)(F)3	F(CCFF)	C(CF3)(SC)(O)	111.1490	1.972	6	111.1490	3.887	6	111.1490	3.887	6	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:1:	C-3:F-1:F-1:H-1:	C-4:	C-4:O-2:O-1:	C(COO)(F)2(H)	F(CCFH)	C(CFFH)(OMo)(O)	C(COO)(F)2(H)	F(CCFH)	C(CFFH)(OMo)(O)	110.0430	1.201	2	110.0430	1.442	2	110.0430	1.442	2	112.1901	3.358	548	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:N-2:N-2:	C(CNN)(F)3	F(CCFF)	C(CF3)(NC)(NH)	C(CNN)(F)3	F(CCFF)	C(CF3)(NC)(NH)	112.1948	0.501	6	112.1948	0.251	6	112.1948	0.251	6	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:C-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(OCu)(CC)	C(CCO)(F)3	F(CCFF)	C(CF3)(OCu)(CC)	112.9447	1.710	3	112.9447	2.923	3	112.8576	3.938	19	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:C-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(OMg)(CC)	C(CCO)(F)3	F(CCFF)	C(CF3)(OMg)(CC)	112.6532	1.812	6	112.6532	3.283	6	112.8576	3.938	19	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:C-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(OPd)(CC)	C(CCO)(F)3	F(CCFF)	C(CF3)(OPd)(CC)	113.3595	2.756	6	113.3595	7.595	6	112.8576	3.938	19	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:C-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(ORh)(CC)	C(CCO)(F)3	F(CCFF)	C(CF3)(ORh)(CC)	112.3460	1.613	4	112.3460	2.602	4	112.8576	3.938	19	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:N-2:	C(CNO)(F)3	F(CCFF)	C(CF3)(OSi)(NN)	C(CNO)(F)3	F(CCFF)	C(CF3)(OSi)(NN)	111.4019	1.211	12	111.4019	1.466	12	111.4019	1.466	12	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:	C(COO)(F)3	F(CCFF)	C(CF3)(OBi)(ORh)	C(COO)(F)3	F(CCFF)	C(CF3)(OBi)(ORh)	111.1229	1.164	12	111.1229	1.354	12	112.3519	3.967	177	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:	C(COO)(F)3	F(CCFF)	C(CF3)(OCo)2	C(COO)(F)3	F(CCFF)	C(CF3)(OCo)2	112.6382	1.742	6	112.6382	3.034	6	112.3519	3.967	177	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:	C(COO)(F)3	F(CCFF)	C(CF3)(OCu)2	C(COO)(F)3	F(CCFF)	C(CF3)(OCu)2	112.1883	1.454	12	112.1883	2.114	12	112.3519	3.967	177	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:	C(COO)(F)3	F(CCFF)	C(CF3)(OMn)2	C(COO)(F)3	F(CCFF)	C(CF3)(OMn)2	112.1507	1.524	6	112.1507	2.323	6	112.3519	3.967	177	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:	C(COO)(F)3	F(CCFF)	C(CF3)(OMo)2	C(COO)(F)3	F(CCFF)	C(CF3)(OMo)2	111.7424	2.163	12	111.7424	4.680	12	112.3519	3.967	177	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:	C(COO)(F)3	F(CCFF)	C(CF3)(ONi)2	C(COO)(F)3	F(CCFF)	C(CF3)(ONi)2	113.6324	2.141	12	113.6324	4.586	12	112.3519	3.967	177	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:	C(COO)(F)3	F(CCFF)	C(CF3)(OPd)2	C(COO)(F)3	F(CCFF)	C(CF3)(OPd)2	112.5115	2.102	102	112.5115	4.419	102	112.3519	3.967	177	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:	C(COO)(F)3	F(CCFF)	C(CF3)(ORh)2	C(COO)(F)3	F(CCFF)	C(CF3)(ORh)2	112.0301	1.540	9	112.0301	2.370	9	112.3519	3.967	177	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:	C(COO)(F)3	F(CCFF)	C(CF3)(ORu)2	C(COO)(F)3	F(CCFF)	C(CF3)(ORu)2	111.4800	1.714	6	111.4800	2.937	6	112.3519	3.967	177	112.3391	3.766	214	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:2:4:	C-3:F-1:F-1:F-1:	C-4:	C[5]-4:N-2:C-4:	C(CC[5]N)(F)3	F(CCFF)	C(C[5]C[5]2Ru)(NC[6a])(CF3)	C(CC[5]N)(F)3	F(CCFF)	C(C[5]C[5]2Ru)(NC[6a])(CF3)	112.0573	1.721	12	112.0573	2.960	12	112.0573	2.960	12	112.0573	2.960	12	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:Cl-1:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(CNO)(Cl)(F)2	F(CClCF)	C(CClFF)(NHP)(O)	C(CNO)(Cl)(F)2	F(CClCF)	C(CClFF)(NHP)(O)	110.7887	0.896	8	110.7887	0.803	8	110.7887	0.803	8	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:F-1:	C(CCF)(F)3	F(CCFF)	C(CF3)(CCF)(F)	C(CCF)(F)3	F(CCFF)	C(CF3)(CCF)(F)	110.9700	4.883	6	110.9700	23.842	6	111.5421	4.295	39	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:F-1:	C(CCF)(F)3	F(CCFF)	C(CF3)(CFP)(F)	C(CCF)(F)3	F(CCFF)	C(CF3)(CFP)(F)	111.6462	1.141	33	111.6462	1.302	33	111.5421	4.295	39	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:H-1:	C(CCH)(F)3	F(CCFF)	C(CF3)(CCC)(H)	C(CCH)(F)3	F(CCFF)	C(CF3)(CCC)(H)	114.5713	2.950	6	114.5713	8.701	6	113.3284	3.698	21	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:H-1:	C(CCH)(F)3	F(CCFF)	C(CF3)(CCH)(H)	C(CCH)(F)3	F(CCFF)	C(CF3)(CCH)(H)	112.8312	1.117	15	112.8312	1.249	15	113.3284	3.698	21	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-1:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCC)(O)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCC)(O)	111.6194	2.222	21	111.6194	4.936	21	111.9345	3.135	96	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-1:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCF)(O)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCF)(O)	111.4247	0.561	6	111.4247	0.315	6	111.9345	3.135	96	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-1:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(O)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(O)	112.2271	1.585	48	112.2271	2.513	48	111.9345	3.135	96	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-1:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCN)(O)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCN)(O)	111.5082	1.769	18	111.5082	3.129	18	111.9345	3.135	96	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-1:	C(CCO)(F)3	F(CCFF)	C(CF3)(CHP)(O)	C(CCO)(F)3	F(CCFF)	C(CF3)(CHP)(O)	113.0360	2.403	3	113.0360	5.776	3	111.9345	3.135	96	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:N-3:H-1:	C(CHN)(F)3	F(CCFF)	C(CF3)(NCO)(H)	C(CHN)(F)3	F(CCFF)	C(CF3)(NCO)(H)	111.8910	2.476	3	111.8910	6.131	3	111.8910	6.131	3	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(CNO)(F)3	F(CCFF)	C(CF3)(NCC)(O)	C(CNO)(F)3	F(CCFF)	C(CF3)(NCC)(O)	111.7464	1.984	36	111.7464	3.935	36	111.8555	3.043	96	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(CNO)(F)3	F(CCFF)	C(CF3)(NCH)(O)	C(CNO)(F)3	F(CCFF)	C(CF3)(NCH)(O)	111.9609	1.686	51	111.9609	2.841	51	111.8555	3.043	96	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(CNO)(F)3	F(CCFF)	C(CF3)(NHP)(O)	C(CNO)(F)3	F(CCFF)	C(CF3)(NHP)(O)	111.6946	1.002	9	111.6946	1.005	9	111.8555	3.043	96	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:H-1:	C-4:	C-4:N-3:O-1:	C(CNO)(F)2(H)	F(CCFH)	C(CFFH)(NCC)(O)	C(CNO)(F)2(H)	F(CCFH)	C(CFFH)(NCC)(O)	107.8332	0.890	10	107.8332	0.791	10	107.8332	0.791	10	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:F-1:I-1:	C-4:	C-4:C-3:F-1:	C(CCF)(F)2(I)	F(CCFI)	C(CFFI)(CCF)(F)	C(CCF)(F)2(I)	F(CCFI)	C(CFFI)(CCF)(F)	96.3100	12.311	2	96.3100	151.554	2	96.3100	151.554	2	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCH)(F)(H)2	F(CCHH)	C(CFHH)(CCH)(H)	C(CCH)(F)(H)2	F(CCHH)	C(CFHH)(CCH)(H)	110.8530	0.000	1	110.8530	0.000	1	110.8530	0.000	1	111.6582	6.164	276	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:N-2:	C(CCN)(F)3	F(CCFF)	C(CF3)(CCH)(NS)	C(CCN)(F)3	F(CCFF)	C(CF3)(CCH)(NS)	111.7403	0.723	3	111.7403	0.523	3	111.7403	0.523	3	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCC)(ONi)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCC)(ONi)	111.5087	1.771	3	111.5087	3.138	3	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OAg)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OAg)	112.1253	1.747	6	112.1253	3.054	6	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OAl)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OAl)	111.9280	1.927	8	111.9280	3.713	8	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OBa)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OBa)	114.0366	2.301	12	114.0366	5.295	12	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OCd)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OCd)	113.3035	2.815	6	113.3035	7.925	6	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OCo)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OCo)	112.0615	1.599	220	112.0615	2.557	220	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OCr)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OCr)	110.9698	1.260	17	110.9698	1.587	17	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OCu)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OCu)	111.9098	1.699	110	111.9098	2.888	110	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OEu)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OEu)	112.7666	3.120	18	112.7666	9.733	18	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OFe)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OFe)	112.0336	1.794	128	112.0336	3.220	128	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OH)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OH)	113.3271	2.372	12	113.3271	5.628	12	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OIr)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OIr)	112.1422	1.633	6	112.1422	2.667	6	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OMn)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OMn)	112.2868	2.269	224	112.2868	5.150	224	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OMo)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OMo)	111.7593	1.290	35	111.7593	1.664	35	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(ONi)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(ONi)	112.1768	1.673	167	112.1768	2.798	167	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OPd)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OPd)	112.2188	1.846	147	112.2188	3.406	147	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OPt)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OPt)	112.0110	0.403	3	112.0110	0.163	3	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(ORe)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(ORe)	111.8343	2.382	3	111.8343	5.676	3	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(ORu)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(ORu)	112.2006	1.563	15	112.2006	2.444	15	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OSm)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OSm)	113.3458	3.284	18	113.3458	10.782	18	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OZn)	C(CCO)(F)3	F(CCFF)	C(CF3)(CCH)(OZn)	112.4922	2.196	116	112.4922	4.821	116	112.1988	3.772	1274	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:S-2:	C(CCS)(F)3	F(CCFF)	C(CF3)(CCS)(SAu)	C(CCS)(F)3	F(CCFF)	C(CF3)(CCS)(SAu)	113.4602	2.117	6	113.4602	4.480	6	112.8767	1.739	68	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:S-2:	C(CCS)(F)3	F(CCFF)	C(CF3)(CCS)(SNi)	C(CCS)(F)3	F(CCFF)	C(CF3)(CCS)(SNi)	112.8928	1.260	53	112.8928	1.588	53	112.8767	1.739	68	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:S-2:	C(CCS)(F)3	F(CCFF)	C(CF3)(CCS)(SPt)	C(CCS)(F)3	F(CCFF)	C(CF3)(CCS)(SPt)	112.3929	0.959	9	112.3929	0.921	9	112.8767	1.739	68	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:N-3:N-2:	C(CNN)(F)3	F(CCFF)	C(CF3)(NHN)(NO)	C(CNN)(F)3	F(CCFF)	C(CF3)(NHN)(NO)	111.0947	1.062	3	111.0947	1.127	3	111.0947	1.127	3	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:2:	C-3:F-1:F-1:H-1:	C-4:	C-4:C-3:O-2:	C(CCO)(F)2(H)	F(CCFH)	C(CFFH)(CCH)(OMn)	C(CCO)(F)2(H)	F(CCFH)	C(CFFH)(CCH)(OMn)	111.1770	2.488	2	111.1770	6.188	2	111.1770	6.188	2	112.2280	3.680	1350	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:3:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:C-3:	C(CCC)(F)3	F(CCFF)	C(CF3)(CCC)(CHN)	C(CCC)(F)3	F(CCFF)	C(CF3)(CCC)(CHN)	112.9955	0.909	6	112.9955	0.826	6	112.7468	0.835	18	112.5111	0.961	27	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:3:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:C-3:	C(CCC)(F)3	F(CCFF)	C(CF3)(CCH)(CCO)	C(CCC)(F)3	F(CCFF)	C(CF3)(CCH)(CCO)	112.5595	1.026	6	112.5595	1.052	6	112.7468	0.835	18	112.5111	0.961	27	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:3:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:C-3:	C(CCC)(F)3	F(CCFF)	C(CF3)(CCS)(CHH)	C(CCC)(F)3	F(CCFF)	C(CF3)(CCS)(CHH)	112.2160	0.216	3	112.2160	0.047	3	112.7468	0.835	18	112.5111	0.961	27	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:3:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:C-3:	C(CCC)(F)3	F(CCFF)	C(CF3)(CHN)(COO)	C(CCC)(F)3	F(CCFF)	C(CF3)(CHN)(COO)	113.1550	1.181	3	113.1550	1.396	3	112.7468	0.835	18	112.5111	0.961	27	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:3:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-3:N-3:	C(CCN)(F)3	F(CCFF)	C(CF3)(CCH)(NCS)	C(CCN)(F)3	F(CCFF)	C(CF3)(CCH)(NCS)	112.0396	0.986	9	112.0396	0.972	9	112.0396	0.972	9	112.5111	0.961	27	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:4:	C-3:F-1:F-1:F-1:	C-4:	C-4:N-3:C-4:	C(CCN)(F)3	F(CCFF)	C(CCHH)(NNiN)(CF3)	C(CCN)(F)3	F(CCFF)	C(CCHH)(NNiN)(CF3)	112.0758	2.706	6	112.0758	7.322	6	112.0758	7.322	6	112.6621	4.950	12	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:3:4:	C-3:F-1:F-1:F-1:	C-4:	Ge-4:C-3:C-4:	C(CGeC)(F)3	F(CCFF)	C(GeC[6a]3)(CN[5]H)(CF3)	C(CGeC)(F)3	F(CCFF)	C(GeC[6a]3)(CN[5]H)(CF3)	113.2483	1.656	6	113.2483	2.743	6	113.2483	2.743	6	112.6621	4.950	12	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-4:O-1:	C(CCO)(F)3	F(CCFF)	C(CCHH)(CF3)(O)	C(CCO)(F)3	F(CCFF)	C(CCHH)(CF3)(O)	112.3953	1.131	3	112.3953	1.278	3	111.8832	3.804	6	111.8009	2.910	12	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:4:1:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-4:O-1:	C(CCO)(F)3	F(CCFF)	C(CC[6]CH)(CF3)(O)	C(CCO)(F)3	F(CCFF)	C(CC[6]CH)(CF3)(O)	111.3710	2.728	3	111.3710	7.445	3	111.8832	3.804	6	111.8009	2.910	12	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:4:1:	C-3:F-1:F-1:F-1:	C-4:	C[5]-4:C-4:O-1:	C(CC[5]O)(F)3	F(CCFF)	C(C[5]C[5]2Ru)(CF3)(O)	C(CC[5]O)(F)3	F(CCFF)	C(C[5]C[5]2Ru)(CF3)(O)	112.2320	2.109	3	112.2320	4.449	3	112.2320	4.449	3	111.8009	2.910	12	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:4:1:	C-3:F-1:F-1:F-1:	C-4:	C[6]-4:C-4:O-1:	C(CC[6]O)(F)3	F(CCFF)	C(C[6]C[6]2H)(CF3)(O)	C(CC[6]O)(F)3	F(CCFF)	C(C[6]C[6]2H)(CF3)(O)	111.2053	1.104	3	111.2053	1.218	3	111.2053	1.218	3	111.8009	2.910	12	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-4:N-2:	C(CCN)(F)3	F(CCFF)	C(CCHH)(CF3)(NC)	C(CCN)(F)3	F(CCFF)	C(CCHH)(CF3)(NC)	112.0400	1.710	6	112.0400	2.924	6	112.3580	1.633	15	112.7878	4.064	38	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-4:N-2:	C(CCN)(F)3	F(CCFF)	C(CCHH)(CF3)(NN)	C(CCN)(F)3	F(CCFF)	C(CCHH)(CF3)(NN)	112.6787	1.103	6	112.6787	1.217	6	112.3580	1.633	15	112.7878	4.064	38	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-4:N-2:	C(CCN)(F)3	F(CCFF)	C(CC[6a]HO)(CF3)(NN)	C(CCN)(F)3	F(CCFF)	C(CC[6a]HO)(CF3)(NN)	112.3527	0.683	3	112.3527	0.466	3	112.3580	1.633	15	112.7878	4.064	38	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:4:2:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-4:O-2:	C(CCO)(F)3	F(CCFF)	C(CCHH)(CF3)(OCo)	C(CCO)(F)3	F(CCFF)	C(CCHH)(CF3)(OCo)	113.0680	2.364	23	113.0680	5.587	23	113.0680	5.587	23	112.7878	4.064	38	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:4:3:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-4:C-3:	C(CCC)(F)3	F(CCFF)	C(CCHH)(CF3)(CCH)	C(CCC)(F)3	F(CCFF)	C(CCHH)(CF3)(CCH)	112.7787	1.517	3	112.7787	2.302	3	112.9330	1.762	9	113.4838	1.654	15	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:4:3:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-4:C-3:	C(CCC)(F)3	F(CCFF)	C(CC[5a]CH)(CF3)(CCC)	C(CCC)(F)3	F(CCFF)	C(CC[5a]CH)(CF3)(CCC)	113.5333	0.784	3	113.5333	0.614	3	112.9330	1.762	9	113.4838	1.654	15	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:4:3:	C-3:F-1:F-1:F-1:	C-4:	C-4:C-4:C-3:	C(CCC)(F)3	F(CCFF)	C(CHHO)(CF3)(CCC)	C(CCC)(F)3	F(CCFF)	C(CHHO)(CF3)(CCC)	112.4870	1.805	3	112.4870	3.257	3	112.9330	1.762	9	113.4838	1.654	15	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:4:3:	C-3:F-1:F-1:F-1:	C-4:	C[5]-4:C-4:C-3:	C(CC[5]C)(F)3	F(CCFF)	C(C[5]C[5]O[5]H)(CF3)(CCC)	C(CC[5]C)(F)3	F(CCFF)	C(C[5]C[5]O[5]H)(CF3)(CCC)	114.0903	0.824	3	114.0903	0.679	3	114.0903	0.679	3	113.4838	1.654	15	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:1:1:1:	4:	4:4:3:	C-3:F-1:F-1:F-1:	C-4:	C[6]-4:C-4:C-3:	C(CC[6]C)(F)3	F(CCFF)	C(C[6]C[6]O[6]H)(CF3)(CCC)	C(CC[6]C)(F)3	F(CCFF)	C(C[6]C[6]O[6]H)(CF3)(CCC)	114.5297	0.539	3	114.5297	0.290	3	114.5297	0.290	3	113.4838	1.654	15	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:2:1:1:	4:	4:4:1:	C-3:S-2:F-1:F-1:	C-4:	C[5,6]-4:C-4:O-1:	C(CC[5,6]O)(SC[6a])(F)2	F(CCFS)	C(C[5,6]C[5,5,6]C[5,6]H)(CFFS)(O)	C(CC[5,6]O)(SC[6a])(F)2	F(CCFS)	C(C[5,6]C[5,5,6]C[5,6]H)(CFFS)(O)	109.7240	0.066	2	109.7240	0.004	2	109.7240	0.004	2	109.7240	0.004	2	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	2:4:3:	C-3:C-3:F-1:F-1:	C-4:	O-2:C-4:C-3:	C(CCO)2(F)2	F(CCCF)	C(OC[6a])(CCFF)(CCH)	C(CCO)2(F)2	F(CCCF)	C(OC[6a])(CCFF)(CCH)	107.1683	0.497	8	107.1683	0.247	8	107.1683	0.247	8	107.1683	0.247	8	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:F-1:F-1:	C-4:	C-3:C-4:H-1:	C(CCH)(CNO)(F)2	F(CCCF)	C(CC[6a]C)(CCFF)(H)	C(CCH)(CNO)(F)2	F(CCCF)	C(CC[6a]C)(CCFF)(H)	110.6310	4.132	2	110.6310	17.076	2	110.8633	3.306	10	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:F-1:F-1:	C-4:	C-3:C-4:H-1:	C(CCH)(COO)(F)2	F(CCCF)	C(CC[6a]H)(CCFF)(H)	C(CCH)(COO)(F)2	F(CCCF)	C(CC[6a]H)(CCFF)(H)	111.3852	1.855	4	111.3852	3.440	4	110.8633	3.306	10	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:F-1:F-1:	C-4:	C-3:C-4:H-1:	C(CN[6]O)(CCH)(F)2	F(CCCF)	C(CC[6a]H)(CCFF)(H)	C(CN[6]O)(CCH)(F)2	F(CCCF)	C(CC[6a]H)(CCFF)(H)	110.4575	0.409	4	110.4575	0.168	4	110.8633	3.306	10	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:F-1:F-1:	C-4:	C[5]-3:C-4:H-1:	C(CC[5]H)(COO)(F)2	F(CCCF)	C(C[5]C[5]O[5])(CCFF)(H)	C(CC[5]H)(COO)(F)2	F(CCCF)	C(C[5]C[5]O[5])(CCFF)(H)	109.2590	0.880	2	109.2590	0.774	2	109.2590	0.774	2	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:F-1:F-1:	C-4:	C[6]-3:C-4:H-1:	C(CC[6]H)(COO)(F)2	F(CCCF)	C(C[6]C[6,6a]C[6])(CCFF)(H)	C(CC[6]H)(COO)(F)2	F(CCCF)	C(C[6]C[6,6a]C[6])(CCFF)(H)	110.3810	1.136	2	110.3810	1.290	2	110.3810	1.290	2	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CCH)(CNO)(F)2	F(CCCF)	C(NC[6]H)(CCFF)(O)	C(CCH)(CNO)(F)2	F(CCCF)	C(NC[6]H)(CCFF)(O)	109.5420	0.156	2	109.5420	0.024	2	109.9005	2.647	4	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CCO)(CNO)(F)2	F(CCCF)	C(NC[6a]H)(CCFF)(O)	C(CCO)(CNO)(F)2	F(CCCF)	C(NC[6a]H)(CCFF)(O)	110.2590	2.721	2	110.2590	7.404	2	109.9005	2.647	4	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:F-1:F-1:	C-4:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCH)(F)2	F(CCCF)	C(N[6]C[6]2)(CCFF)(O)	C(CN[6]O)(CCH)(F)2	F(CCCF)	C(N[6]C[6]2)(CCFF)(O)	108.7110	1.702	4	108.7110	2.897	4	108.7110	2.897	4	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:F-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCC)(F)(H)	F(CCCH)	C(C[6a]C[6a]2)(CCFH)(O)	C(CC[6a]O)(CCC)(F)(H)	F(CCCH)	C(C[6a]C[6a]2)(CCFH)(O)	106.3470	0.238	2	106.3470	0.056	2	108.0322	3.907	6	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:F-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)2(F)(H)	F(CCCH)	C(C[6a]C[6a]2)(CCFH)(O)	C(CC[6a]O)2(F)(H)	F(CCCH)	C(C[6a]C[6a]2)(CCFH)(O)	108.8748	1.911	4	108.8748	3.653	4	108.0322	3.907	6	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:F-1:H-1:	C-4:	N-3:C-4:O-1:	C(CCO)(CNO)(F)(H)	F(CCCH)	C(NC[6a]H)(CCFH)(O)	C(CCO)(CNO)(F)(H)	F(CCCH)	C(NC[6a]H)(CCFH)(O)	111.5090	0.000	1	111.5090	0.000	1	111.5090	0.000	1	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C-3:N-3:F-1:F-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(NCN)(F)2	F(CCFN)	C(C[6a]C[6a]2)(CFFN)(O)	C(CC[6a]O)(NCN)(F)2	F(CCFN)	C(C[6a]C[6a]2)(CFFN)(O)	108.2330	0.464	2	108.2330	0.215	2	108.2330	0.215	2	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C[6a]-3:C-3:F-1:F-1:	C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(F)2	F(CC[6a]CF)	C(N[6]C[6]2)(CC[6a]FF)(O)	C(C[6a]C[6a]2)(CN[6]O)(F)2	F(CC[6a]CF)	C(N[6]C[6]2)(CC[6a]FF)(O)	107.3310	0.673	2	107.3310	0.453	2	107.3310	0.453	2	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C[6a]-3:C-3:F-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(F)(H)	F(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]FH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(F)(H)	F(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]FH)(O)	105.2075	0.187	2	105.2075	0.035	2	105.2075	0.035	2	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:1:	C[6a]-3:C-3:F-1:H-1:	C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(F)(H)	F(CC[6a]CH)	C(N[5]C[5]2)(CC[6a]FH)(O)	C(C[6a]C[6a]2)(CN[5]O)(F)(H)	F(CC[6a]CH)	C(N[5]C[5]2)(CC[6a]FH)(O)	105.3110	0.000	1	105.3110	0.000	1	105.3110	0.000	1	109.1365	4.894	36	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:4:	C-3:C-3:F-1:F-1:	C-4:	C-3:C-4:C-4:	C(CCC)(COO)(F)2	F(CCCF)	C(CC[5a]C[6a])(CCFF)(CHHN)	C(CCC)(COO)(F)2	F(CCCF)	C(CC[5a]C[6a])(CCFF)(CHHN)	110.5925	0.928	4	110.5925	0.860	4	110.3608	1.154	6	110.3608	1.154	6	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	3:4:4:	C-3:C-3:F-1:F-1:	C-4:	C-3:C-4:C-4:	C(CCC)(COO)(F)2	F(CCCF)	C(CC[6a]B[5])(CCFF)(CH3)	C(CCC)(COO)(F)2	F(CCCF)	C(CC[6a]B[5])(CCFF)(CH3)	109.8975	1.596	2	109.8975	2.547	2	110.3608	1.154	6	110.3608	1.154	6	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:1:1:	C-3:S-3:F-1:F-1:	C-4:	C-4:Cl-1:F-1:	C(CClF)(SNO)(F)2	F(CCFS)	C(CFFS)(Cl)(F)	C(CClF)(SNO)(F)2	F(CCFS)	C(CFFS)(Cl)(F)	108.5250	0.928	2	108.5250	0.861	2	108.5250	0.861	2	108.5250	0.861	2	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C-3:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CCC)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	C(CCC)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	107.0472	3.340	6	107.0472	11.153	6	107.2691	5.912	14	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C-3:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CCH)(COO)(F)2	F(CCCF)	C(CCFF)(OH)(O)	C(CCH)(COO)(F)2	F(CCCF)	C(CCFF)(OH)(O)	108.6050	1.308	4	108.6050	1.711	4	107.2691	5.912	14	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C-3:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[5]H)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	C(CC[5]H)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	107.1200	1.042	2	107.1200	1.086	2	107.2691	5.912	14	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C-3:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[6]H)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	C(CC[6]H)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	105.4120	0.709	2	105.4120	0.502	2	107.2691	5.912	14	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C-3:C-3:F-1:H-1:	C-4:	C-4:N-2:O-1:	C(CNO)2(F)(H)	F(CCCH)	C(CCFH)(NC)(O)	C(CNO)2(F)(H)	F(CCCH)	C(CCFH)(NC)(O)	109.6895	0.199	2	109.6895	0.039	2	109.6895	0.039	2	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C-3:C-3:F-1:H-1:	C-4:	C-4:O-2:O-1:	C(CNO)(COO)(F)(H)	F(CCCH)	C(CCFH)(OC)(O)	C(CNO)(COO)(F)(H)	F(CCCH)	C(CCFH)(OC)(O)	108.3690	0.000	1	108.3690	0.000	1	108.0650	0.070	3	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C-3:C-3:F-1:H-1:	C-4:	C-4:O-2:O-1:	C(COO)2(F)(H)	F(CCCH)	C(CCFH)(OC)(O)	C(COO)2(F)(H)	F(CCCH)	C(CCFH)(OC)(O)	107.9130	0.042	2	107.9130	0.002	2	108.0650	0.070	3	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C[5]-3:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(C[5]C[5]2)(COO)(F)2	F(CC[5]CF)	C(CC[5]FF)(OC)(O)	C(C[5]C[5]2)(COO)(F)2	F(CC[5]CF)	C(CC[5]FF)(OC)(O)	106.4845	0.353	2	106.4845	0.125	2	106.4845	0.125	2	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C[5a]-3:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]O[5a])(COO)(F)2	F(CC[5a]CF)	C(CC[5a]FF)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(F)2	F(CC[5a]CF)	C(CC[5a]FF)(OC)(O)	107.9785	0.018	2	107.9785	0.000	2	107.9785	0.000	2	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(CHN)(F)2	F(CC[6a]CF)	C(CC[6a]FF)(NN)(H)	C(C[6a]C[6a]2)(CHN)(F)2	F(CC[6a]CF)	C(CC[6a]FF)(NN)(H)	106.9150	0.324	2	106.9150	0.105	2	106.9150	0.105	2	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(C[6a]C[5a,6a]C[6a])(COO)(F)2	F(CC[6a]CF)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(COO)(F)2	F(CC[6a]CF)	C(CC[6a]FF)(OC)(O)	106.5678	2.796	4	106.5678	7.817	4	107.1285	3.232	28	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]N[6a])(COO)(F)2	F(CC[6a]CF)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[6a,6a]N[6a])(COO)(F)2	F(CC[6a]CF)	C(CC[6a]FF)(OC)(O)	108.5870	0.596	4	108.5870	0.355	4	107.1285	3.232	28	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(F)2	F(CC[6a]CF)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)2	F(CC[6a]CF)	C(CC[6a]FF)(OC)(O)	106.7912	1.556	18	106.7912	2.420	18	107.1285	3.232	28	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(F)2	F(CC[6a]CF)	C(CC[6a]FF)(OH)(O)	C(C[6a]C[6a]2)(COO)(F)2	F(CC[6a]CF)	C(CC[6a]FF)(OH)(O)	108.3690	2.591	2	108.3690	6.712	2	107.1285	3.232	28	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C[6a]-3:C-3:F-1:H-1:	C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(F)(H)	F(CC[6a]CH)	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)(H)	F(CC[6a]CH)	C(CC[6a]FH)(OC)(O)	106.9630	1.813	2	106.9630	3.287	2	106.9207	1.649	3	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:2:1:	C[6a]-3:C-3:F-1:H-1:	C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]N[6a])(COO)(F)(H)	F(CC[6a]CH)	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(F)(H)	F(CC[6a]CH)	C(CC[6a]FH)(OC)(O)	106.8360	0.000	1	106.8360	0.000	1	106.9207	1.649	3	107.2939	3.360	56	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:1:	C-3:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(CCC)(CNO)(F)2	F(CCCF)	C(CCFF)(NCH)(O)	C(CCC)(CNO)(F)2	F(CCCF)	C(CCFF)(NCH)(O)	107.2240	3.589	2	107.2240	12.883	2	107.8884	8.444	10	108.5672	5.235	29	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:1:	C-3:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(CNO)2(F)2	F(CCCF)	C(CCFF)(NCH)(O)	C(CNO)2(F)2	F(CCCF)	C(CCFF)(NCH)(O)	110.2713	1.496	4	110.2713	2.239	4	107.8884	8.444	10	108.5672	5.235	29	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:1:	C-3:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(CNO)2(F)2	F(CCCF)	C(CCFF)(NFeC)(O)	C(CNO)2(F)2	F(CCCF)	C(CCFF)(NFeC)(O)	105.8377	2.308	4	105.8377	5.325	4	107.8884	8.444	10	108.5672	5.235	29	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:1:	C-3:C-3:F-1:H-1:	C-4:	C-4:N-3:O-1:	C(CNO)(COO)(F)(H)	F(CCCH)	C(CCFH)(NCH)(O)	C(CNO)(COO)(F)(H)	F(CCCH)	C(CCFH)(NCH)(O)	107.5260	0.000	1	107.5260	0.000	1	109.1611	2.283	7	108.5672	5.235	29	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:1:	C-3:C-3:F-1:H-1:	C-4:	C-4:N-3:O-1:	C(CNO)2(F)(H)	F(CCCH)	C(CCFH)(NCH)(O)	C(CNO)2(F)(H)	F(CCCH)	C(CCFH)(NCH)(O)	110.3372	0.489	4	110.3372	0.240	4	109.1611	2.283	7	108.5672	5.235	29	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:1:	C-3:C-3:F-1:H-1:	C-4:	C-4:N-3:O-1:	C(CNO)2(F)(H)	F(CCCH)	C(CCFH)(NCuC)(O)	C(CNO)2(F)(H)	F(CCCH)	C(CCFH)(NCuC)(O)	107.6265	0.248	2	107.6265	0.062	2	109.1611	2.283	7	108.5672	5.235	29	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:1:	C[5]-3:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(C[5]C[5]2)(CNO)(F)2	F(CC[5]CF)	C(CC[5]FF)(NC[6a]H)(O)	C(C[5]C[5]2)(CNO)(F)2	F(CC[5]CF)	C(CC[5]FF)(NC[6a]H)(O)	108.4675	1.563	2	108.4675	2.444	2	108.4675	2.444	2	108.5672	5.235	29	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:1:	C[5a]-3:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]N[5a])(CNO)(F)2	F(CC[5a]CF)	C(CC[5a]FF)(NC[6a]H)(O)	C(C[5a]C[5a]N[5a])(CNO)(F)2	F(CC[5a]CF)	C(CC[5a]FF)(NC[6a]H)(O)	108.0320	0.536	2	108.0320	0.287	2	108.0320	0.287	2	108.5672	5.235	29	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(F)2	F(CC[6a]CF)	C(CC[6a]FF)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(F)2	F(CC[6a]CF)	C(CC[6a]FF)(NC[6a]H)(O)	107.6950	2.647	4	107.6950	7.008	4	107.6950	7.008	4	108.5672	5.235	29	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:F-1:H-1:	C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(F)(H)	F(CC[6a]CH)	C(CC[6a]FH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(F)(H)	F(CC[6a]CH)	C(CC[6a]FH)(NC[6a]H)(O)	110.1490	0.000	1	110.1490	0.000	1	110.0630	0.015	2	108.5672	5.235	29	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:F-1:H-1:	C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(F)(H)	F(CC[6a]CH)	C(CC[6a]FH)(NHS)(O)	C(C[6a]C[6a]2)(CNO)(F)(H)	F(CC[6a]CH)	C(CC[6a]FH)(NHS)(O)	109.9770	0.000	1	109.9770	0.000	1	110.0630	0.015	2	108.5672	5.235	29	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:1:	N[5a]-3:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(N[5a]C[5a]N[5a])(CNO)(F)2	F(CN[5a]CF)	C(CN[5a]FF)(NCH)(O)	C(N[5a]C[5a]N[5a])(CNO)(F)2	F(CN[5a]CF)	C(CN[5a]FF)(NCH)(O)	110.7665	2.873	2	110.7665	8.254	2	110.7665	8.254	2	108.5672	5.235	29	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:2:	C-3:C-3:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCO)2(F)2	F(CCCF)	C(CCFF)(CCH)(OC)	C(CCO)2(F)2	F(CCCF)	C(CCFF)(CCH)(OC)	106.6223	0.870	8	106.6223	0.757	8	106.6223	0.757	8	106.6223	0.757	8	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:3:3:	C-3:C-3:F-1:F-1:	C-4:	C-4:C-3:C-3:	C(CCC)(CNO)(F)2	F(CCCF)	C(CCFF)(CClH)(CCC)	C(CCC)(CNO)(F)2	F(CCCF)	C(CCFF)(CClH)(CCC)	109.6715	0.678	2	109.6715	0.460	2	109.6715	0.460	2	109.6715	0.460	2	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:4:1:	C-3:C-3:F-1:F-1:	C-4:	C-4:C-4:O-1:	C(CCO)(CNO)(F)2	F(CCCF)	C(CCFF)(CH3)(O)	C(CCO)(CNO)(F)2	F(CCCF)	C(CCFF)(CH3)(O)	108.7870	0.802	2	108.7870	0.643	2	108.7870	0.643	2	107.6528	2.810	5	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:4:1:	C-3:C-3:F-1:H-1:	C-4:	C-4:C-4:O-1:	C(CCO)(CNO)(F)(H)	F(CCCH)	C(CCFH)(CH3)(O)	C(CCO)(CNO)(F)(H)	F(CCCH)	C(CCFH)(CH3)(O)	108.5680	0.000	1	108.5680	0.000	1	108.5680	0.000	1	107.6528	2.810	5	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:4:1:	C[6]-3:C-3:F-1:F-1:	C-4:	C[6]-4:C-4:O-1:	C(C[6]C[6]2)(CC[6]O)(F)2	F(CC[6]CF)	C(C[6]C[6]2C)(CC[6]FF)(O)	C(C[6]C[6]2)(CC[6]O)(F)2	F(CC[6]CF)	C(C[6]C[6]2C)(CC[6]FF)(O)	106.0610	1.455	2	106.0610	2.118	2	106.0610	2.118	2	107.6528	2.810	5	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:1:1:	4:	4:4:3:	C-3:C-3:F-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]O)(CCC)(F)(H)	F(CCCH)	C(CCFH)(CH3)(CHH)	C(CC[6a]O)(CCC)(F)(H)	F(CCCH)	C(CCFH)(CH3)(CHH)	108.2990	0.711	2	108.2990	0.506	2	108.2990	0.506	2	108.2990	0.506	2	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:2:1:	4:	4:2:1:	C[6a]-3:C-3:C-2:F-1:	C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(CN)(F)	F(CC[6a]CC)	C(CC[6a]CF)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(CN)(F)	F(CC[6a]CC)	C(CC[6a]CF)(OC[6])(O)	105.4280	0.000	1	105.4280	0.000	1	105.4280	0.000	1	105.4280	0.000	1	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:3:1:	4:	3:4:1:	C-3:N-3:C-3:F-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(NC[6a]C)(CNO)(F)	F(CCCN)	C(C[6a]C[6a]2)(CCFN)(O)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	F(CCCN)	C(C[6a]C[6a]2)(CCFN)(O)	105.9380	0.024	2	105.9380	0.001	2	105.9380	0.001	2	105.9380	0.001	2	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:3:1:	4:	3:4:4:	C-3:C-3:C-3:F-1:	C-4:	C-3:C-4:C-4:	C(CCC)(COO)2(F)	F(CC3)	C(CC[6a]H)(CCCF)(CCHH)	C(CCC)(COO)2(F)	F(CC3)	C(CC[6a]H)(CCCF)(CCHH)	110.2210	0.000	1	110.2210	0.000	1	110.2210	0.000	1	110.2210	0.000	1	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:3:1:	4:	4:2:1:	C-3:C-3:C-3:F-1:	C-4:	C-4:O-2:O-1:	C(CCC)(COO)2(F)	F(CC3)	C(CCCF)(OC)(O)	C(CCC)(COO)2(F)	F(CC3)	C(CCCF)(OC)(O)	105.4635	0.497	2	105.4635	0.247	2	105.4635	0.247	2	105.3672	0.540	4	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:3:1:	4:	4:2:1:	C[6a]-3:C-3:C-3:F-1:	C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(F)	F(CC[6a]CC)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(COO)2(F)	F(CC[6a]CC)	C(CC[6a]CF)(OC)(O)	105.2710	1.155	2	105.2710	1.335	2	105.2710	1.335	2	105.3672	0.540	4	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:3:1:	4:	4:3:1:	C-3:N-3:C-3:F-1:	C-4:	C-4:N-3:O-1:	C(CC[6a]O)(NC[6a]C)(CNO)(F)	F(CCCN)	C(CCFN)(NCH)(O)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	F(CCCN)	C(CCFN)(NCH)(O)	108.8880	0.897	2	108.8880	0.804	2	108.8880	0.804	2	109.4032	0.701	4	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:F-1:	C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NOO)(F)	F(CC[6a]CN)	C(CC[6a]FN)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(NOO)(F)	F(CC[6a]CN)	C(CC[6a]FN)(NC[6a]C)(O)	109.9185	0.487	2	109.9185	0.237	2	109.9185	0.237	2	109.4032	0.701	4	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:1:1:	4:	3:3:4:	C-3:C-4:F-1:F-1:	C-4:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(CCFF)(F)2	F(CCCF)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	C(CC[5a]C[5])(CCFF)(F)2	F(CCCF)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	111.3845	1.646	4	111.3845	2.710	4	111.0807	1.862	6	111.2766	1.111	10	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:1:1:	4:	3:3:4:	C-3:C-4:F-1:F-1:	C-4:	C[5a]-3:C[5]-3:C-4:	C(CC[5a]C[5])(CF3)(F)2	F(CCCF)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	C(CC[5a]C[5])(CF3)(F)2	F(CCCF)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	110.4730	0.269	2	110.4730	0.072	2	111.0807	1.862	6	111.2766	1.111	10	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:1:1:	4:	3:3:4:	C-3:C-4:F-1:F-1:	C-4:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CBrFF)(F)2	F(CCCF)	C(C[6a]C[6a]2)(CC[6a]H)(CCFF)	C(CC[6a]C)(CBrFF)(F)2	F(CCCF)	C(C[6a]C[6a]2)(CC[6a]H)(CCFF)	111.5705	0.198	4	111.5705	0.039	4	111.5705	0.039	4	111.2766	1.111	10	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:F-1:F-1:	C-4:	C[5]-3:C-4:O-1:	C(CC[5]O)(CCFF)(F)2	F(CCCF)	C(C[5]C[5,6]N[5])(CCFF)(O)	C(CC[5]O)(CCFF)(F)2	F(CCCF)	C(C[5]C[5,6]N[5])(CCFF)(O)	112.7520	5.026	2	112.7520	25.262	2	112.7520	25.262	2	110.2258	11.450	6	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:F-1:F-1:	C-4:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CCHN)(F)2	F(CCCF)	C(C[5a]C[5a]S[5a])(CCFF)(O)	C(CC[5a]O)(CCHN)(F)2	F(CCCF)	C(C[5a]C[5a]S[5a])(CCFF)(O)	110.5515	1.657	2	110.5515	2.745	2	110.5515	2.745	2	110.2258	11.450	6	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:F-1:H-1:	C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(CF3)(F)(H)	F(CCCH)	C(N[5]C[5,6a]C[5])(CCFH)(O)	C(CN[5]O)(CF3)(F)(H)	F(CCCH)	C(N[5]C[5,6a]C[5])(CCFH)(O)	107.3740	0.062	2	107.3740	0.004	2	107.3740	0.004	2	110.2258	11.450	6	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:1:1:	4:	3:4:2:	C-3:C-4:F-1:F-1:	C-4:	C[5a]-3:C-4:O-2:	C(CC[5a]O)(CF3)(F)2	F(CCCF)	C(C[5a]C[5a]2)(CCFF)(OMo)	C(CC[5a]O)(CF3)(F)2	F(CCCF)	C(C[5a]C[5a]2)(CCFF)(OMo)	111.2955	1.849	2	111.2955	3.419	2	111.2955	3.419	2	111.2678	2.219	4	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:1:1:	4:	3:4:2:	C-3:C-4:F-1:F-1:	C-4:	C[6a]-3:C-4:C-2:	C(CC[6a]C)(CF3)(F)2	F(CCCF)	C(C[6a]C[6a]2)(CCFF)(CC)	C(CC[6a]C)(CF3)(F)2	F(CCCF)	C(C[6a]C[6a]2)(CCFF)(CC)	111.2400	1.799	2	111.2400	3.236	2	111.2400	3.236	2	111.2678	2.219	4	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:1:1:	4:	3:4:3:	C-3:C-4:F-1:F-1:	C-4:	C[5a]-3:C-4:C-3:	C(CC[5a]C)(CCFF)(F)2	F(CCCF)	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	C(CC[5a]C)(CCFF)(F)2	F(CCCF)	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	110.6997	0.571	4	110.6997	0.326	4	110.6997	0.326	4	110.7930	0.288	5	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:1:1:	4:	3:4:3:	C-3:C-4:F-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHO)(F)(H)	F(CCCH)	C(C[6a]C[6a]2)(CCFH)(CHH)	C(CC[6a]C)(CHHO)(F)(H)	F(CCCH)	C(C[6a]C[6a]2)(CCFH)(CHH)	111.1660	0.000	1	111.1660	0.000	1	111.1660	0.000	1	110.7930	0.288	5	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:1:1:	4:	4:4:1:	C-3:C-4:F-1:F-1:	C-4:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCFF)(F)2	F(CCCF)	C(C[5]C[5]2Fe)(CCFF)(O)	C(CC[5]O)(CCFF)(F)2	F(CCCF)	C(C[5]C[5]2Fe)(CCFF)(O)	109.1415	1.557	4	109.1415	2.423	4	109.1415	2.423	4	109.1415	2.423	4	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:3:1:	4:	3:4:1:	C[6a]-3:C-4:C-3:F-1:	C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	F(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CF)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	F(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CF)(O)	107.7685	0.043	2	107.7685	0.002	2	107.7685	0.002	2	109.2088	1.522	9	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:3:1:	4:	3:4:1:	C[6a]-3:P-4:C-3:F-1:	C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(PC[6a]2O)(CC[6a]O)(F)	F(CC[6a]CP)	C(C[6a]C[6a]2)(CC[6a]FP)(O)	C(C[6a]C[6a]2)(PC[6a]2O)(CC[6a]O)(F)	F(CC[6a]CP)	C(C[6a]C[6a]2)(CC[6a]FP)(O)	109.6203	1.068	7	109.6203	1.140	7	109.6203	1.140	7	109.2088	1.522	9	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:3:1:	4:	4:2:1:	C[5a]-3:C-4:C-3:F-1:	C-4:	C-4:O-2:O-1:	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	F(CC[5a]CC)	C(CC[5a]CF)(OC)(O)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	F(CC[5a]CC)	C(CC[5a]CF)(OC)(O)	107.1600	1.901	2	107.1600	3.613	2	107.1600	3.613	2	106.8127	3.118	6	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:3:1:	4:	4:2:1:	C[6a]-3:C-4:C-3:F-1:	C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHN)(COO)(F)	F(CC[6a]CC)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(F)	F(CC[6a]CC)	C(CC[6a]CF)(OC)(O)	108.0270	0.283	2	108.0270	0.080	2	106.6403	5.809	3	106.8127	3.118	6	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:3:1:	4:	4:2:1:	C[6a]-3:C-4:C-3:F-1:	C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(F)	F(CC[6a]CC)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(F)	F(CC[6a]CC)	C(CC[6a]CF)(OC)(O)	103.8670	0.000	1	103.8670	0.000	1	106.6403	5.809	3	106.8127	3.118	6	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:3:1:	4:	4:2:1:	N[5]-3:C-4:C-3:F-1:	C-4:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCHH)(COO)(F)	F(CN[5]CC)	C(CN[5]CF)(OC)(O)	C(N[5]C[5]2)(CCHH)(COO)(F)	F(CN[5]CC)	C(CN[5]CF)(OC)(O)	106.6350	0.000	1	106.6350	0.000	1	106.6350	0.000	1	106.8127	3.118	6	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:C-3:F-1:	C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(F)	F(CC[6a]CC)	C(CC[6a]CF)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(F)	F(CC[6a]CC)	C(CC[6a]CF)(NC[6a]H)(O)	107.9710	0.000	1	107.9710	0.000	1	107.9710	0.000	1	107.9710	0.000	1	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	2:4:1:	C-4:C-3:F-1:H-1:	C-4:	S-2:C-4:O-1:	C(CH3)(COS)(F)(H)	F(CCCH)	C(SC[6a])(CCFH)(O)	C(CH3)(COS)(F)(H)	F(CCCH)	C(SC[6a])(CCFH)(O)	108.1300	0.000	1	108.1300	0.000	1	108.1300	0.000	1	108.1300	0.000	1	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	2:4:2:	C-4:C-3:F-1:F-1:	C-4:	N-2:C-4:N-2:	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6a])(CCFF)(NC)	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6a])(CCFF)(NC)	110.3722	0.848	16	110.3722	0.718	16	110.3722	0.718	16	110.3722	0.718	16	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:	C-3:C-4:H-1:	C(CBrFF)(CCH)(F)2	F(CCCF)	C(CC[6a]2)(CCFF)(H)	C(CBrFF)(CCH)(F)2	F(CCCF)	C(CC[6a]2)(CCFF)(H)	111.3020	3.483	2	111.3020	12.133	2	111.2540	6.581	6	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:	C-3:C-4:H-1:	C(CCFF)(CCH)(F)2	F(CCCF)	C(CC[6a]2)(CCFF)(H)	C(CCFF)(CCH)(F)2	F(CCCF)	C(CC[6a]2)(CCFF)(H)	111.5830	3.439	2	111.5830	11.829	2	111.2540	6.581	6	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:	C-3:C-4:H-1:	C(CCFF)(CCH)(F)2	F(CCCF)	C(CC[6a]C)(CCFF)(H)	C(CCFF)(CCH)(F)2	F(CCCF)	C(CC[6a]C)(CCFF)(H)	110.8770	2.905	2	110.8770	8.438	2	111.2540	6.581	6	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(F)2	F(CCCF)	C(C[6a]C[6a]2)(CCFF)(O)	C(CC[6a]CH)(CC[6a]O)(F)2	F(CCCF)	C(C[6a]C[6a]2)(CCFF)(O)	108.7360	1.758	2	108.7360	3.090	2	108.8559	6.158	8	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(F)2	F(CCCF)	C(C[6a]C[6a]2)(CCFF)(O)	C(CC[6a]HN)(CC[6a]O)(F)2	F(CCCF)	C(C[6a]C[6a]2)(CCFF)(O)	108.8958	2.828	6	108.8958	7.995	6	108.8559	6.158	8	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CCFF)(CNO)(F)2	F(CCCF)	C(NC[6]H)(CCFF)(O)	C(CCFF)(CNO)(F)2	F(CCCF)	C(NC[6]H)(CCFF)(O)	109.9811	1.193	8	109.9811	1.424	8	110.0412	1.795	16	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CCFF)(CNO)(F)2	F(CCCF)	C(NC[6a]H)(CCFF)(O)	C(CCFF)(CNO)(F)2	F(CCCF)	C(NC[6a]H)(CCFF)(O)	109.7295	1.778	4	109.7295	3.160	4	110.0412	1.795	16	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:	N-3:C-4:O-1:	C(CF3)(CNO)(F)2	F(CCCF)	C(NC[6a]H)(CCFF)(O)	C(CF3)(CNO)(F)2	F(CCCF)	C(NC[6a]H)(CCFF)(O)	110.4730	1.451	4	110.4730	2.105	4	110.0412	1.795	16	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:	N[6]-3:C-4:O-1:	C(CC[6a]2H)(CN[6]O)(F)2	F(CCCF)	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]2H)(CN[6]O)(F)2	F(CCCF)	C(N[6]C[6]2)(CCFF)(O)	108.9800	4.329	2	108.9800	18.739	2	108.8732	6.302	4	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:F-1:F-1:	C-4:	N[6]-3:C-4:O-1:	C(CC[6a]CH)(CN[6]O)(F)2	F(CCCF)	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]CH)(CN[6]O)(F)2	F(CCCF)	C(N[6]C[6]2)(CCFF)(O)	108.7665	0.346	2	108.7665	0.120	2	108.8732	6.302	4	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:F-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(CCH)(F)(H)	F(CCCH)	C(CC[6a]H)(CCFH)(H)	C(CHHO)(CCH)(F)(H)	F(CCCH)	C(CC[6a]H)(CCFH)(H)	109.9172	0.438	5	109.9172	0.192	5	109.9172	0.192	5	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:F-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]2O)(CC[6a]O)(F)(H)	F(CCCH)	C(C[6a]C[6a]2)(CCFH)(O)	C(CC[6a]2O)(CC[6a]O)(F)(H)	F(CCCH)	C(C[6a]C[6a]2)(CCFH)(O)	106.9520	0.000	1	106.9520	0.000	1	106.9520	0.000	1	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:F-1:H-1:	C-4:	N[6]-3:C-4:O-1:	C(CC[6a]CH)(CN[6]O)(F)(H)	F(CCCH)	C(N[6]C[6]2)(CCFH)(O)	C(CC[6a]CH)(CN[6]O)(F)(H)	F(CCCH)	C(N[6]C[6]2)(CCFH)(O)	105.6780	0.000	1	105.6780	0.000	1	105.6780	0.000	1	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C[6]-4:C-3:F-1:F-1:	C-4:	C[6a]-3:C-4:O-1:	C(C[6]C[6]2C)(CC[6a]O)(F)2	F(CC[6]CF)	C(C[6a]C[6a]2)(CC[6]FF)(O)	C(C[6]C[6]2C)(CC[6a]O)(F)2	F(CC[6]CF)	C(C[6a]C[6a]2)(CC[6]FF)(O)	109.5620	2.933	2	109.5620	8.603	2	108.8575	3.625	4	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:1:	C[6]-4:C-3:F-1:F-1:	C-4:	C[6a]-3:C-4:O-1:	C(C[6]C[6]2H)(CC[6a]O)(F)2	F(CC[6]CF)	C(C[6a]C[6a]2)(CC[6]FF)(O)	C(C[6]C[6]2H)(CC[6a]O)(F)2	F(CC[6]CF)	C(C[6a]C[6a]2)(CC[6]FF)(O)	108.1530	0.536	2	108.1530	0.287	2	108.8575	3.625	4	109.6038	4.197	45	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:	C-3:C-4:C-2:	C(CCFF)(CCC)(F)2	F(CCCF)	C(CC[6a]2)(CCFF)(CO)	C(CCFF)(CCC)(F)2	F(CCCF)	C(CC[6a]2)(CCFF)(CO)	111.1270	2.192	2	111.1270	4.805	2	111.1270	4.805	2	110.4750	1.804	92	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CCFF)(CCO)(F)2	F(CCCF)	C(CC[6]H)(CCFF)(OPd)	C(CCFF)(CCO)(F)2	F(CCCF)	C(CC[6]H)(CCFF)(OPd)	111.1140	0.407	2	111.1140	0.166	2	110.8962	0.353	4	110.4750	1.804	92	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:	C-3:C-4:O-2:	C(CF3)(CCO)(F)2	F(CCCF)	C(CC[6]H)(CCFF)(OPd)	C(CF3)(CCO)(F)2	F(CCCF)	C(CC[6]H)(CCFF)(OPd)	110.6785	0.839	2	110.6785	0.704	2	110.8962	0.353	4	110.4750	1.804	92	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:	N-3:C-4:N-2:	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6]Zn)(CCFF)(NC)	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6]Zn)(CCFF)(NC)	109.8980	0.618	4	109.8980	0.382	4	110.4402	1.843	86	110.4750	1.804	92	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:	N-3:C-4:N-2:	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6a]Ag)(CCFF)(NC)	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6a]Ag)(CCFF)(NC)	110.3090	1.581	4	110.3090	2.498	4	110.4402	1.843	86	110.4750	1.804	92	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:	N-3:C-4:N-2:	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6a]Cu)(CCFF)(NC)	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6a]Cu)(CCFF)(NC)	110.5206	1.347	58	110.5206	1.814	58	110.4402	1.843	86	110.4750	1.804	92	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:	N-3:C-4:N-2:	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6a]H)(CCFF)(NC)	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6a]H)(CCFF)(NC)	109.4496	0.786	8	109.4496	0.617	8	110.4402	1.843	86	110.4750	1.804	92	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:	N-3:C-4:N-2:	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6a]Li)(CCFF)(NC)	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6a]Li)(CCFF)(NC)	111.1704	1.531	8	111.1704	2.344	8	110.4402	1.843	86	110.4750	1.804	92	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:2:	C-4:C-3:F-1:F-1:	C-4:	N-3:C-4:N-2:	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6a]Zn)(CCFF)(NC)	C(CCFF)(CNN)(F)2	F(CCCF)	C(NC[6a]Zn)(CCFF)(NC)	110.4688	1.835	4	110.4688	3.368	4	110.4402	1.843	86	110.4750	1.804	92	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:3:	C-4:C-3:F-1:F-1:	C-4:	C-3:C-4:C-3:	C(CCFF)(CCC)(F)2	F(CCCF)	C(CC[6]C)(CCFF)(CCC)	C(CCFF)(CCC)(F)2	F(CCCF)	C(CC[6]C)(CCFF)(CCC)	111.4073	0.794	4	111.4073	0.631	4	109.6835	8.235	8	109.6835	8.235	8	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	3:4:3:	C-4:C-3:F-1:F-1:	C-4:	C-3:C-4:C-3:	C(CCHH)(CCC)(F)2	F(CCCF)	C(CC[6a]O)(CCFF)(CCC)	C(CCHH)(CCC)(F)2	F(CCCF)	C(CC[6a]O)(CCFF)(CCC)	107.9597	3.265	4	107.9597	10.661	4	109.6835	8.235	8	109.6835	8.235	8	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:1:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:F-1:F-1:	C(CC[6a]FF)(CFF)(F)2	F(CCCF)	C(CCFF)(F)2	C(CC[6a]FF)(CFF)(F)2	F(CCCF)	C(CCFF)(F)2	107.3575	0.602	2	107.3575	0.362	2	107.3575	0.362	2	110.0192	1.869	18	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:1:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-1:O-1:	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(O)2	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(O)2	110.3525	0.869	14	110.3525	0.754	14	110.3525	0.754	14	110.0192	1.869	18	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:1:1:	P-4:C-3:F-1:F-1:	C-4:	C-4:O-1:O-1:	C(PC[6a]3)(COO)(F)2	F(CCFP)	C(CFFP)(O)2	C(PC[6a]3)(COO)(F)2	F(CCFP)	C(CFFP)(O)2	110.3475	2.378	2	110.3475	5.655	2	110.3475	5.655	2	110.0192	1.869	18	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:Br-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[5]HO)(COO)(Br)(F)	F(CBrCC)	C(CBrCF)(OC)(O)	C(CC[5]HO)(COO)(Br)(F)	F(CBrCC)	C(CBrCF)(OC)(O)	109.8330	0.000	1	109.8330	0.000	1	109.8330	0.000	1	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:Cl-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[6a]HO)(COO)(Cl)(F)	F(CClCC)	C(CClCF)(OC[6])(O)	C(CC[6a]HO)(COO)(Cl)(F)	F(CClCC)	C(CClCF)(OC[6])(O)	107.4480	0.000	1	107.4480	0.000	1	107.4480	0.000	1	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(OH)(O)	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(OH)(O)	109.8550	0.938	12	109.8550	0.879	12	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(OMo)(O)	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(OMo)(O)	110.6688	0.953	12	110.6688	0.908	12	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(OPd)(O)	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(OPd)(O)	110.5475	1.262	2	110.5475	1.593	2	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(ORu)(O)	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(ORu)(O)	109.7188	0.772	8	109.7188	0.596	8	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CCHH)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	C(CCHH)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	107.1334	1.465	8	107.1334	2.145	8	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CCHN)(COO)(F)2	F(CCCF)	C(CCFF)(OH)(O)	C(CCHN)(COO)(F)2	F(CCCF)	C(CCFF)(OH)(O)	107.9130	3.519	2	107.9130	12.380	2	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[5]HH)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	C(CC[5]HH)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	107.6914	2.966	22	107.6914	8.798	22	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[5]HN)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	C(CC[5]HN)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	108.2818	1.774	4	108.2818	3.147	4	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	C(CC[5a]HH)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	108.7490	3.338	2	108.7490	11.139	2	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[6,6]HH)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	C(CC[6,6]HH)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	107.6755	1.954	2	107.6755	3.817	2	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[6]HH)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	C(CC[6]HH)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	107.8750	3.192	2	107.8750	10.188	2	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[6a]2H)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	C(CC[6a]2H)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	109.0915	4.689	2	109.0915	21.985	2	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[6a]CO)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	C(CC[6a]CO)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	107.9513	1.391	4	107.9513	1.936	4	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	C(CC[6a]HH)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	108.1595	1.279	2	108.1595	1.636	2	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[6a]N[5]H)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	C(CC[6a]N[5]H)(COO)(F)2	F(CCCF)	C(CCFF)(OC)(O)	106.9820	0.645	2	106.9820	0.416	2	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CF3)(COO)(F)2	F(CCCF)	C(CCFF)(OMo)(O)	C(CF3)(COO)(F)2	F(CCCF)	C(CCFF)(OMo)(O)	110.3853	1.209	6	110.3853	1.461	6	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CF3)(COO)(F)2	F(CCCF)	C(CCFF)(OPd)(O)	C(CF3)(COO)(F)2	F(CCCF)	C(CCFF)(OPd)(O)	111.3918	1.423	12	111.3918	2.024	12	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CF3)(COO)(F)2	F(CCCF)	C(CCFF)(ORu)(O)	C(CF3)(COO)(F)2	F(CCCF)	C(CCFF)(ORu)(O)	110.5528	1.884	4	110.5528	3.548	4	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(CF3)(COO)(F)2	F(CCCF)	C(CCFF)(OZn)(O)	C(CF3)(COO)(F)2	F(CCCF)	C(CCFF)(OZn)(O)	109.7735	0.104	2	109.7735	0.011	2	109.1818	5.237	110	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:H-1:	C-4:	C-4:O-2:O-1:	C(CCHN)(COO)(F)(H)	F(CCCH)	C(CCFH)(OC)(O)	C(CCHN)(COO)(F)(H)	F(CCCH)	C(CCFH)(OC)(O)	106.5820	0.000	1	106.5820	0.000	1	108.4873	5.743	3	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:F-1:H-1:	C-4:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)(F)(H)	F(CCCH)	C(CCFH)(OC)(O)	C(CC[6a]HN)(COO)(F)(H)	F(CCCH)	C(CCFH)(OC)(O)	109.4400	2.458	2	109.4400	6.041	2	108.4873	5.743	3	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C[5]-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N[5])(COO)(F)2	F(CC[5]CF)	C(CC[5]FF)(OC)(O)	C(C[5]C[5,6a]C[5]N[5])(COO)(F)2	F(CC[5]CF)	C(CC[5]FF)(OC)(O)	107.3415	1.265	2	107.3415	1.600	2	107.7477	2.137	6	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C[5]-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]O)(COO)(F)2	F(CC[5]CF)	C(CC[5]FF)(OC)(O)	C(C[5]C[5,6a]C[5]O)(COO)(F)2	F(CC[5]CF)	C(CC[5]FF)(OC)(O)	107.9507	1.692	4	107.9507	2.863	4	107.7477	2.137	6	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C[5]-4:C-3:F-1:H-1:	C-4:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)(F)(H)	F(CC[5]CH)	C(CC[5]FH)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(F)(H)	F(CC[5]CH)	C(CC[5]FH)(OH)(O)	108.2480	0.000	1	108.2480	0.000	1	108.2480	0.000	1	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:1:	C[6]-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-1:	C(C[6]C[6]O[6]H)(COO)(F)2	F(CC[6]CF)	C(CC[6]FF)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(F)2	F(CC[6]CF)	C(CC[6]FF)(OC)(O)	107.6780	4.018	2	107.6780	16.143	2	107.6780	16.143	2	109.0551	5.120	124	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:2:2:	C-4:C-3:F-1:F-1:	C-4:	C-4:O-2:O-2:	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(ORu)2	C(CCFF)(COO)(F)2	F(CCCF)	C(CCFF)(ORu)2	109.7715	0.987	4	109.7715	0.974	4	109.7715	0.974	4	109.7715	0.974	4	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-3:Cl-1:	C(CCFF)(CClC)(F)2	F(CCCF)	C(CCFF)(CCH)(Cl)	C(CCFF)(CClC)(F)2	F(CCCF)	C(CCFF)(CCH)(Cl)	110.7270	1.286	2	110.7270	1.653	2	110.7270	1.653	2	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-3:F-1:	C(CCFF)(CCF)(F)2	F(CCCF)	C(CCFF)(CCF)(F)	C(CCFF)(CCF)(F)2	F(CCCF)	C(CCFF)(CCF)(F)	104.8355	0.851	2	104.8355	0.724	2	109.3229	7.188	9	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-3:F-1:	C(CCFF)(CCF)(F)2	F(CCCF)	C(CCFF)(CCH)(F)	C(CCFF)(CCF)(F)2	F(CCCF)	C(CCFF)(CCH)(F)	110.6652	0.984	6	110.6652	0.969	6	109.3229	7.188	9	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-3:F-1:	C(CF3)(CCF)(F)2	F(CCCF)	C(CCFF)(CCH)(F)	C(CF3)(CCF)(F)2	F(CCCF)	C(CCFF)(CCH)(F)	110.2440	0.000	1	110.2440	0.000	1	109.3229	7.188	9	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-3:H-1:	C(CCFF)(CCH)(F)2	F(CCCF)	C(CCFF)(CCO)(H)	C(CCFF)(CCH)(F)2	F(CCCF)	C(CCFF)(CCO)(H)	109.2597	2.205	8	109.2597	4.861	8	109.2597	4.861	8	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-3:O-1:	C(CCFF)(CCO)(F)2	F(CCCF)	C(CCFF)(CCH)(O)	C(CCFF)(CCO)(F)2	F(CCCF)	C(CCFF)(CCH)(O)	109.7082	0.118	4	109.7082	0.014	4	110.1608	0.869	6	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-3:O-1:	C(CF3)(CCO)(F)2	F(CCCF)	C(CCFF)(CCH)(O)	C(CF3)(CCO)(F)2	F(CCCF)	C(CCFF)(CCH)(O)	111.0660	1.359	2	111.0660	1.847	2	110.1608	0.869	6	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(CCFF)(CNO)(F)2	F(CCCF)	C(CCFF)(NHP)(O)	C(CCFF)(CNO)(F)2	F(CCCF)	C(CCFF)(NHP)(O)	109.3470	1.394	2	109.3470	1.944	2	108.7304	2.572	12	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(CCHH)(CNO)(F)2	F(CCCF)	C(CCFF)(NCC)(O)	C(CCHH)(CNO)(F)2	F(CCCF)	C(CCFF)(NCC)(O)	108.1775	1.303	2	108.1775	1.698	2	108.7304	2.572	12	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(CC[6]HN)(CNO)(F)2	F(CCCF)	C(CCFF)(NHH)(O)	C(CC[6]HN)(CNO)(F)2	F(CCCF)	C(CCFF)(NHH)(O)	108.2357	2.346	4	108.2357	5.502	4	108.7304	2.572	12	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(CC[6a]CO)(CNO)(F)2	F(CCCF)	C(CCFF)(NCH)(O)	C(CC[6a]CO)(CNO)(F)2	F(CCCF)	C(CCFF)(NCH)(O)	109.1933	1.283	4	109.1933	1.647	4	108.7304	2.572	12	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CCH)(F)(H)	F(CCCH)	C(CCFH)(CCH)(H)	C(CCHH)(CCH)(F)(H)	F(CCCH)	C(CCFH)(CCH)(H)	109.7135	0.006	2	109.7135	0.000	2	109.4990	0.622	6	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HN)(CCH)(F)(H)	F(CCCH)	C(CCFH)(CCH)(H)	C(CC[6a]HN)(CCH)(F)(H)	F(CCCH)	C(CCFH)(CCH)(H)	108.9710	0.000	1	108.9710	0.000	1	109.4990	0.622	6	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(CCH)(F)(H)	F(CCCH)	C(CCFH)(CCH)(H)	C(CHHO)(CCH)(F)(H)	F(CCCH)	C(CCFH)(CCH)(H)	108.8905	0.518	2	108.8905	0.269	2	109.4990	0.622	6	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(CCH)(F)(H)	F(CCCH)	C(CCFH)(CHH)(H)	C(CHHO)(CCH)(F)(H)	F(CCCH)	C(CCFH)(CHH)(H)	110.8150	0.000	1	110.8150	0.000	1	109.4990	0.622	6	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:	C-4:N-3:O-1:	C(CCHH)(CNO)(F)(H)	F(CCCH)	C(CCFH)(NCH)(O)	C(CCHH)(CNO)(F)(H)	F(CCCH)	C(CCFH)(NCH)(O)	108.8833	0.695	4	108.8833	0.483	4	109.7185	4.920	13	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:	C-4:N-3:O-1:	C(CCHH)(CNO)(F)(H)	F(CCCH)	C(CCFH)(NHH)(O)	C(CCHH)(CNO)(F)(H)	F(CCCH)	C(CCFH)(NHH)(O)	109.4600	0.095	2	109.4600	0.009	2	109.7185	4.920	13	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:	C-4:N-3:O-1:	C(CC[6a]CO)(CNO)(F)(H)	F(CCCH)	C(CCFH)(NCH)(O)	C(CC[6a]CO)(CNO)(F)(H)	F(CCCH)	C(CCFH)(NCH)(O)	110.2750	0.351	2	110.2750	0.123	2	109.7185	4.920	13	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:	C-4:N-3:O-1:	C(CF3)(CNO)(F)(H)	F(CCCH)	C(CCFH)(NCC)(O)	C(CF3)(CNO)(F)(H)	F(CCCH)	C(CCFH)(NCC)(O)	110.2773	5.117	3	110.2773	26.184	3	109.7185	4.920	13	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:F-1:H-1:	C-4:	C-4:N-3:O-1:	C(CH3)(CNO)(F)(H)	F(CCCH)	C(CCFH)(NCH)(O)	C(CH3)(CNO)(F)(H)	F(CCCH)	C(CCFH)(NCH)(O)	110.2530	0.182	2	110.2530	0.033	2	109.7185	4.920	13	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C[5]-4:C-3:F-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(F)(H)	F(CC[5]CH)	C(CC[5]FH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(F)(H)	F(CC[5]CH)	C(CC[5]FH)(CHH)(H)	110.1355	0.230	2	110.1355	0.053	2	110.1355	0.053	2	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C[5]-4:C-3:F-1:H-1:	C-4:	C-4:N-3:O-1:	C(C[5]C[5]N[5]H)(CNO)(F)(H)	F(CC[5]CH)	C(CC[5]FH)(NCH)(O)	C(C[5]C[5]N[5]H)(CNO)(F)(H)	F(CC[5]CH)	C(CC[5]FH)(NCH)(O)	110.9195	0.613	4	110.9195	0.375	4	110.9195	0.375	4	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C[6]-4:C-3:F-1:F-1:	C-4:	C-4:C-3:Cl-1:	C(C[6]C[6]2H)(CClC)(F)2	F(CC[6]CF)	C(CC[6]FF)(CCH)(Cl)	C(C[6]C[6]2H)(CClC)(F)2	F(CC[6]CF)	C(CC[6]FF)(CCH)(Cl)	108.6040	0.899	2	108.6040	0.809	2	108.6040	0.809	2	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C[6]-4:C-3:F-1:F-1:	C-4:	C-4:C-3:F-1:	C(C[6]C[6]2H)(CCF)(F)2	F(CC[6]CF)	C(CC[6]FF)(CCH)(F)	C(C[6]C[6]2H)(CCF)(F)2	F(CC[6]CF)	C(CC[6]FF)(CCH)(F)	108.4635	0.616	2	108.4635	0.379	2	108.4635	0.379	2	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C[6]-4:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(C[6]C[6,6a]C[6]O)(CNO)(F)2	F(CC[6]CF)	C(CC[6]FF)(NCH)(O)	C(C[6]C[6,6a]C[6]O)(CNO)(F)2	F(CC[6]CF)	C(CC[6]FF)(NCH)(O)	108.4560	1.062	2	108.4560	1.128	2	108.4527	5.213	4	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C[6]-4:C-3:F-1:F-1:	C-4:	C-4:N-3:O-1:	C(C[6]C[6,6a]N[6]H)(CNO)(F)2	F(CC[6]CF)	C(CC[6]FF)(NCC)(O)	C(C[6]C[6,6a]N[6]H)(CNO)(F)2	F(CC[6]CF)	C(CC[6]FF)(NCC)(O)	108.4495	3.809	2	108.4495	14.510	2	108.4527	5.213	4	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C[6]-4:C-3:F-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CCH)(F)(H)	F(CC[6]CH)	C(CC[6]FH)(CHH)(H)	C(C[6]C[6]2H)(CCH)(F)(H)	F(CC[6]CH)	C(CC[6]FH)(CHH)(H)	107.8940	0.174	2	107.8940	0.030	2	108.3437	0.622	3	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:1:	C[6]-4:C-3:F-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(CCH)(F)(H)	F(CC[6]CH)	C(CC[6]FH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCH)(F)(H)	F(CC[6]CH)	C(CC[6]FH)(CHH)(H)	109.2430	0.000	1	109.2430	0.000	1	108.3437	0.622	3	109.3894	3.353	73	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:2:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCFF)(CCO)(F)2	F(CCCF)	C(CCFF)(CCC)(OH)	C(CCFF)(CCO)(F)2	F(CCCF)	C(CCFF)(CCC)(OH)	110.6063	1.651	4	110.6063	2.724	4	110.3505	1.067	14	110.3505	1.067	14	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:2:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCFF)(CCO)(F)2	F(CCCF)	C(CCFF)(CCH)(OC)	C(CCFF)(CCO)(F)2	F(CCCF)	C(CCFF)(CCH)(OC)	110.4730	0.598	4	110.4730	0.357	4	110.3505	1.067	14	110.3505	1.067	14	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:2:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CCFF)(CCO)(F)2	F(CCCF)	C(CCFF)(CCH)(OH)	C(CCFF)(CCO)(F)2	F(CCCF)	C(CCFF)(CCH)(OH)	110.1825	0.168	2	110.1825	0.028	2	110.3505	1.067	14	110.3505	1.067	14	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:2:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CC[6a]HN)(CCO)(F)2	F(CCCF)	C(CCFF)(CHH)(OS)	C(CC[6a]HN)(CCO)(F)2	F(CCCF)	C(CCFF)(CHH)(OS)	109.1730	0.638	2	109.1730	0.407	2	110.3505	1.067	14	110.3505	1.067	14	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:3:2:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-3:O-2:	C(CF3)(CCO)(F)2	F(CCCF)	C(CCFF)(CCH)(OH)	C(CF3)(CCO)(F)2	F(CCCF)	C(CCFF)(CCH)(OH)	110.9395	0.589	2	110.9395	0.347	2	110.3505	1.067	14	110.3505	1.067	14	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:4:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-4:O-1:	C(CCHO)(CCO)(F)2	F(CCCF)	C(CCDH)(CCFF)(O)	C(CCHO)(CCO)(F)2	F(CCCF)	C(CCDH)(CCFF)(O)	109.2130	1.928	2	109.2130	3.716	2	108.7064	3.348	14	108.6123	4.667	20	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:4:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-4:O-1:	C(CCHO)(CCO)(F)2	F(CCCF)	C(CCFF)(CCHH)(O)	C(CCHO)(CCO)(F)2	F(CCCF)	C(CCFF)(CCHH)(O)	108.9675	1.705	2	108.9675	2.906	2	108.7064	3.348	14	108.6123	4.667	20	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:4:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-4:O-1:	C(CCHO)(CCO)(F)2	F(CCCF)	C(CCFF)(CCHO)(O)	C(CCHO)(CCO)(F)2	F(CCCF)	C(CCFF)(CCHO)(O)	107.9380	0.811	6	107.9380	0.658	6	108.7064	3.348	14	108.6123	4.667	20	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:4:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-4:O-1:	C(CCOO)(CCO)(F)2	F(CCCF)	C(CCFF)(CC3)(O)	C(CCOO)(CCO)(F)2	F(CCCF)	C(CCFF)(CC3)(O)	110.2645	4.348	2	110.2645	18.905	2	108.7064	3.348	14	108.6123	4.667	20	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:4:1:	C-4:C-3:F-1:F-1:	C-4:	C-4:C-4:O-1:	C(CC[6a]HO)(CCO)(F)2	F(CCCF)	C(CCFF)(CCHO)(O)	C(CC[6a]HO)(CCO)(F)2	F(CCCF)	C(CCFF)(CCHO)(O)	108.6855	2.378	2	108.6855	5.655	2	108.7064	3.348	14	108.6123	4.667	20	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:4:1:	C-4:C-3:F-1:H-1:	C-4:	C-4:C-4:O-1:	C(CCFF)(CCO)(F)(H)	F(CCCH)	C(CCFH)(CCHH)(O)	C(CCFF)(CCO)(F)(H)	F(CCCH)	C(CCFH)(CCHH)(O)	111.1197	0.221	3	111.1197	0.049	3	108.3928	8.949	6	108.6123	4.667	20	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:1:1:	4:	4:4:1:	C-4:C-3:F-1:H-1:	C-4:	C-4:C-4:O-1:	C(CC[6a]HN)(CCO)(F)(H)	F(CCCH)	C(CCFH)(CC3)(O)	C(CC[6a]HN)(CCO)(F)(H)	F(CCCH)	C(CCFH)(CC3)(O)	105.6660	0.133	3	105.6660	0.018	3	108.3928	8.949	6	108.6123	4.667	20	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:2:1:	4:	4:2:1:	C-4:C-3:S-2:F-1:	C-4:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(SN)(F)	F(CCCS)	C(CCFS)(OC)(O)	C(CC[6a]HH)(COO)(SN)(F)	F(CCCS)	C(CCFS)(OC)(O)	105.5530	0.000	1	105.5530	0.000	1	105.5530	0.000	1	105.5530	0.000	1	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:3:1:	4:	4:2:1:	C-4:C-3:C-3:F-1:	C-4:	C-4:O-2:O-1:	C(CCHH)(COO)2(F)	F(CC3)	C(CCCF)(OC)(O)	C(CCHH)(COO)2(F)	F(CC3)	C(CCCF)(OC)(O)	106.7248	1.278	4	106.7248	1.633	4	106.9708	1.191	13	107.1740	1.677	14	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:3:1:	4:	4:2:1:	C-4:C-3:C-3:F-1:	C-4:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)2(F)	F(CC3)	C(CCCF)(OC)(O)	C(CC[6a]CH)(COO)2(F)	F(CC3)	C(CCCF)(OC)(O)	106.8552	0.878	8	106.8552	0.771	8	106.9708	1.191	13	107.1740	1.677	14	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:3:1:	4:	4:2:1:	C-4:C-3:C-3:F-1:	C-4:	C-4:O-2:O-1:	C(CH3)(CCO)(COO)(F)	F(CC3)	C(CCCF)(OC)(O)	C(CH3)(CCO)(COO)(F)	F(CC3)	C(CCCF)(OC)(O)	108.8790	0.000	1	108.8790	0.000	1	106.9708	1.191	13	107.1740	1.677	14	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:3:1:	4:	4:2:1:	C-4:C-3:N-3:F-1:	C-4:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)(NOO)(F)	F(CCCN)	C(CCFN)(OC)(O)	C(CC[6a]CH)(COO)(NOO)(F)	F(CCCN)	C(CCFN)(OC)(O)	109.8160	0.000	1	109.8160	0.000	1	109.8160	0.000	1	107.1740	1.677	14	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:3:1:	4:	4:4:1:	C-4:C-3:C-3:F-1:	C-4:	C-4:C-4:O-1:	C(CH3)(CCO)(COO)(F)	F(CC3)	C(CCCF)(CCCH)(O)	C(CH3)(CCO)(COO)(F)	F(CC3)	C(CCCF)(CCCH)(O)	108.4480	0.000	1	108.4480	0.000	1	108.4480	0.000	1	108.4480	0.000	1	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:3:4:1:	4:	3:4:1:	C-4:C-3:C-4:F-1:	C-4:	N[5]-3:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CF3)(F)	F(CC3)	C(N[5]C[5,6a]C[5])(CCCF)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(F)	F(CC3)	C(N[5]C[5,6a]C[5])(CCCF)(O)	114.1220	0.000	1	114.1220	0.000	1	114.1220	0.000	1	114.1220	0.000	1	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:4:3:1:	4:	3:4:1:	C-4:C-4:C-3:F-1:	C-4:	N-3:C-4:O-1:	C(CCCH)(CH3)(CNO)(F)	F(CC3)	C(NC[6a]H)(CCCF)(O)	C(CCCH)(CH3)(CNO)(F)	F(CC3)	C(NC[6a]H)(CCCF)(O)	108.5680	0.000	1	108.5680	0.000	1	108.5680	0.000	1	108.5680	0.000	1	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:4:3:1:	4:	3:4:3:	S-4:S-4:C-3:F-1:	C-4:	C[6a]-3:C-4:C-3:	C(SC[6a]OO)2(CC[6a]C)(F)	F(CCSS)	C(C[6a]C[6a]2)(CFSS)(CCH)	C(SC[6a]OO)2(CC[6a]C)(F)	F(CCSS)	C(C[6a]C[6a]2)(CFSS)(CCH)	110.9630	0.000	2	110.9630	0.000	2	110.9630	0.000	2	110.9630	0.000	2	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:4:3:1:	4:	4:2:1:	C-4:C-4:C-3:F-1:	C-4:	C-4:O-2:O-1:	C(CCHH)(CCSS)(COO)(F)	F(CC3)	C(CCCF)(OC)(O)	C(CCHH)(CCSS)(COO)(F)	F(CC3)	C(CCCF)(OC)(O)	108.6950	0.000	1	108.6950	0.000	1	107.1095	5.028	2	107.9517	4.642	3	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:4:3:1:	4:	4:2:1:	C-4:C-4:C-3:F-1:	C-4:	C-4:O-2:O-1:	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	F(CC3)	C(CCCF)(OC)(O)	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	F(CC3)	C(CCCF)(OC)(O)	105.5240	0.000	1	105.5240	0.000	1	107.1095	5.028	2	107.9517	4.642	3	111.8319	4.866	5000	111.8319	4.866	5000
490	830	930	0:SP3_SP-NON_SP2	C	F	C	4:4:3:1:	4:	4:2:1:	C-4:S-4:C-3:F-1:	C-4:	C-4:O-2:O-1:	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	F(CCCS)	C(CCFS)(OC)(O)	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	F(CCCS)	C(CCFS)(OC)(O)	109.6360	0.000	1	109.6360	0.000	1	109.6360	0.000	1	107.9517	4.642	3	111.8319	4.866	5000	111.8319	4.866	5000