486	486	830	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	F	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[5]-4:C[3]-4:F-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[6a]O[5]H)(C[3]C[3,5]HH)(F)	C[3,5](C[3,5]C[3]C[5]F)(C[3]C[3,5]HH)(C[5]O[5]CH)(CHHO)	F(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[6a]O[5]H)(C[3]C[3,5]HH)(F){1|C<4>,1|H<1>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]F)(C[3]C[3,5]HH)(C[5]O[5]CH)(CHHO){1|H<1>,1|N<3>}	F(C[3,5]C[3,5]C[3]C[5])	122.0550	0.000	1	122.0550	0.000	1	122.0550	0.000	1	122.0550	0.000	1	122.0550	0.000	1	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3,5]	C[3]	F	4:3:4:1:	4:3:3:4:	4:	C[3]-4:N[3,5]-3:C[5]-4:F-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:C-4:	C[3,5]-4:	C[3,5](C[3]N[3,5]C[6a]C)(N[3,5]C[3]C[5])(C[5]C[5]FF)(F)	C[3](C[3,5]N[3,5]C[5]F)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(CF3)	F(C[3,5]N[3,5]C[3]C[5])	C[3,5](C[3]N[3,5]C[6a]C)(N[3,5]C[3]C[5])(C[5]C[5]FF)(F){1|C<4>,2|F<1>,3|C<3>}	C[3](C[3,5]N[3,5]C[5]F)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(CF3){2|C<4>,2|F<1>,2|H<1>,3|C<3>}	F(C[3,5]N[3,5]C[3]C[5])	121.5100	0.000	1	121.5100	0.000	1	121.5100	0.000	1	121.5100	0.000	1	120.3630	2.631	2	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3,5]	C[3]	F	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:F-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[6a]O[5]H)(C[3]C[3,5]HH)(F)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]F)(H)2	F(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[6a]O[5]H)(C[3]C[3,5]HH)(F){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]F)(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	F(C[3,5]C[3,5]C[3]C[5])	119.2160	0.000	1	119.2160	0.000	1	119.2160	0.000	1	119.2160	0.000	1	120.3630	2.631	2	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	F	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:F-1:	C[3]-4:C[3,6]-4:C[6]-3:F-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]F)(F)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]O)(F)	F(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]F)(F){1|C<4>,1|F<1>,1|O<1>,2|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]O)(F){1|Cl<1>,2|F<1>,3|C<3>}	F(C[3,6]C[3,6]C[3]C[6])	117.1995	0.455	2	117.1995	0.207	2	116.7325	1.069	4	116.7325	1.069	4	116.7325	1.069	4	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	F	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:F-1:	C[3]-4:C[3,6]-4:C[6]-3:F-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]O)(F)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]F)(F)	F(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]O)(F){1|Cl<1>,2|F<1>,3|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]F)(F){1|C<4>,1|F<1>,1|O<1>,2|C<3>}	F(C[3,6]C[3,6]C[3]C[6])	116.2655	1.459	2	116.2655	2.128	2	116.7325	1.069	4	116.7325	1.069	4	116.7325	1.069	4	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3,6]	C[3]	F	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:F-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]F)(F)	C[3](C[3,6]C[3,6]C[6]F)2(C[6a]C[6a]2)(H)	F(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]F)(F){1|C<4>,1|F<1>,1|O<1>,2|C<3>}	C[3](C[3,6]C[3,6]C[6]F)2(C[6a]C[6a]2)(H){1|C<4>,1|F<1>,1|O<1>,2|H<1>,3|C<3>}	F(C[3,6]C[3,6]C[3]C[6])	117.6465	0.462	2	117.6465	0.213	2	115.9197	4.057	4	115.9197	4.057	4	115.9197	4.057	4	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3,6]	C[3]	F	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:F-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]O)(F)	C[3](C[3,6]C[3,6]C[6]F)2(C[6a]C[6a]2)(H)	F(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]O)(F){1|Cl<1>,2|F<1>,3|C<3>}	C[3](C[3,6]C[3,6]C[6]F)2(C[6a]C[6a]2)(H){1|C<4>,1|F<1>,1|O<1>,2|H<1>,3|C<3>}	F(C[3,6]C[3,6]C[3]C[6])	114.1930	0.175	2	114.1930	0.031	2	115.9197	4.057	4	115.9197	4.057	4	115.9197	4.057	4	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,4]	F	4:4:1:1:	4:4:4:3:	4:	C[3,4]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C[4]-4:N[4]-3:	C[3]-4:	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(F)2	C[3,4](C[3]C[3]FF)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C)	F(C[3]C[3,4]C[3]F)	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(F)2{1|C<3>,1|N<3>,2|H<1>}	C[3,4](C[3]C[3]FF)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C){1|C<3>}	F(C[3]C[3,4]C[3]F)	119.6100	0.692	2	119.6100	0.478	2	119.6100	0.478	2	119.6100	0.478	2	119.6100	0.478	2	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	F	4:4:3:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:F-1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(CNO)(F)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]CF)(C[5]C[5]HH)(C[6]C[6]H)	F(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(CNO)(F){1|C<4>,2|C<3>,6|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]CF)(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,6|H<1>}	F(C[3]C[3,5,6]2C)	115.1040	0.250	2	115.1040	0.063	2	115.1040	0.063	2	115.1040	0.063	2	115.1040	0.063	2	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,5]	F	4:4:1:1:	4:4:2:4:	4:	C[3,5]-4:C[3,5]-4:F-1:F-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO)	F(C[3]C[3,5]2F)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2{1|C<4>,1|H<1>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO){1|N<3>,1|O<2>,2|H<1>}	F(C[3]C[3,5]2F)	120.3460	2.787	2	120.0600	2.229	6	120.0600	2.229	6	120.0600	2.229	6	120.0749	1.033	22	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,5]	F	4:4:1:1:	4:4:2:4:	4:	C[3,5]-4:C[3,5]-4:F-1:F-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO)	F(C[3]C[3,5]2F)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2{1|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO){1|N<3>,3|H<1>}	F(C[3]C[3,5]2F)	119.9170	1.021	4	120.0600	2.229	6	120.0600	2.229	6	120.0600	2.229	6	120.0749	1.033	22	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,5]	F	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:F-1:F-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HH)(H)	F(C[3]C[3,5]2F)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2{1|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HH)(H){1|H<1>,1|N<3>}	F(C[3]C[3,5]2F)	120.0960	1.067	4	120.0960	1.139	4	120.0498	1.075	6	120.0498	1.075	6	120.0749	1.033	22	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,5]	F	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:F-1:F-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HO)(H)	F(C[3]C[3,5]2F)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2{1|C<4>,1|H<1>,1|O<2>}	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HO)(H){1|H<1>,1|N<3>}	F(C[3]C[3,5]2F)	119.9575	1.389	2	119.9575	1.931	2	120.0498	1.075	6	120.0498	1.075	6	120.0749	1.033	22	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,5]	F	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(F)2	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5])	F(C[3]C[3,5]C[3]F)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(F)2{1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5]){1|N<3>,1|O<2>,2|H<1>}	F(C[3]C[3,5]C[3]F)	119.5120	0.352	2	120.0440	0.416	6	120.0440	0.416	6	120.0085	0.443	8	120.0749	1.033	22	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,5]	F	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(F)2	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5])	F(C[3]C[3,5]C[3]F)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(F)2{1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5]){1|N<3>,3|H<1>}	F(C[3]C[3,5]C[3]F)	120.3100	0.608	4	120.0440	0.416	6	120.0440	0.416	6	120.0085	0.443	8	120.0749	1.033	22	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,5]	F	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:F-1:F-1:	C[5,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(F)2	C[3,5](C[5,5]C[5,5]O[5]H)(C[3]C[3]FF)(C[3]C[3]HH)(O[5]C[5])	F(C[3]C[3,5]C[3]F)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(F)2{1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[5,5]C[5,5]O[5]H)(C[3]C[3]FF)(C[3]C[3]HH)(O[5]C[5]){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	F(C[3]C[3,5]C[3]F)	119.9020	0.996	2	119.9020	0.991	2	119.9020	0.991	2	120.0085	0.443	8	120.0749	1.033	22	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,5]	F	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:F-1:F-1:	C[4,5]-4:C[3]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(F)2	C[3,5](C[4,5]C[4]2N[5])(C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HH)	F(C[3]C[3,5]C[3]F)	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(F)2{1|N<3>,2|H<1>,3|C<4>}	C[3,5](C[4,5]C[4]2N[5])(C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HH){1|C<4>,1|O<2>,6|H<1>}	F(C[3]C[3,5]C[3]F)	120.4605	1.313	2	120.4605	1.724	2	120.4605	1.724	2	120.4605	1.724	2	120.0749	1.033	22	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,6]	F	4:4:1:1:	3:4:4:3:	4:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:N[6]-3:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2)	F(C[3]C[3,6]2F)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{2|C<3>,2|H<1>,3|C<4>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2){2|C<3>,3|C<4>,7|H<1>}	F(C[3]C[3,6]2F)	119.9835	1.032	2	119.9835	1.064	2	119.9835	1.064	2	119.9835	1.064	2	119.4936	1.670	16	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,6]	F	4:4:1:1:	3:4:4:4:	4:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:N[6]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2H)	F(C[3]C[3,6]2F)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{2|C<3>,3|C<4>,3|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2H){2|C<3>,3|C<4>,7|H<1>}	F(C[3]C[3,6]2F)	118.9920	0.942	2	118.9920	0.887	2	118.9920	0.887	2	118.9920	0.887	2	119.4936	1.670	16	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,6]	F	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:Br-1:F-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(Br)(F)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]BrF)(C[6]C[3,6]HH)(H)	F(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6]H)2(Br)(F){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]BrF)(C[6]C[3,6]HH)(H){2|C<4>,3|H<1>}	F(C[3]C[3,6]2Br)	117.1560	0.175	2	117.1560	0.031	2	117.1560	0.031	2	119.4775	2.879	8	119.4936	1.670	16	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,6]	F	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	C[3,6](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H)	F(C[3]C[3,6]2F)	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{4|C<4>,5|H<1>}	C[3,6](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H){3|C<4>,5|H<1>}	F(C[3]C[3,6]2F)	120.5410	1.640	2	120.5410	2.691	2	120.2513	1.149	6	119.4775	2.879	8	119.4936	1.670	16	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,6]	F	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H)	F(C[3]C[3,6]2F)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{2|C<3>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	F(C[3]C[3,6]2F)	120.2675	0.732	2	120.1065	0.935	4	120.2513	1.149	6	119.4775	2.879	8	119.4936	1.670	16	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,6]	F	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H)	F(C[3]C[3,6]2F)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{2|C<3>,3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,3|H<1>}	F(C[3]C[3,6]2F)	119.9455	1.471	2	120.1065	0.935	4	120.2513	1.149	6	119.4775	2.879	8	119.4936	1.670	16	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,6]	F	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[3,6]-4:C[3]-4:C[6]-4:N[6]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(C[6]C[6]HH)(N[6]C[6]2H)	F(C[3]C[3,6]2F)	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{4|C<4>,5|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(C[6]C[6]HH)(N[6]C[6]2H){3|C<4>,8|H<1>}	F(C[3]C[3,6]2F)	119.0410	0.894	2	119.0410	0.799	2	119.0410	0.799	2	119.5315	0.652	4	119.4936	1.670	16	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3,6]	F	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(F)2	C[3,6](C[3]C[3]FF)(C[3]C[3]HH)(C[6]C[6]HH)2	F(C[3]C[3,6]C[3]F)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(F)2{2|C<4>,4|H<1>}	C[3,6](C[3]C[3]FF)(C[3]C[3]HH)(C[6]C[6]HH)2{1|C<4>,4|H<1>}	F(C[3]C[3,6]C[3]F)	120.0220	0.443	2	120.0220	0.196	2	120.0220	0.196	2	119.5315	0.652	4	119.4936	1.670	16	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:F-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]FH)(C[3]C[3]FI)(F)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H)	F(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]FH)(C[3]C[3]FI)(F){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H){2|C<3>}	F(C[3]C[6a]C[3]2)	115.4270	0.000	1	115.4270	0.000	1	115.4270	0.000	1	114.2220	2.904	2	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:F-1:	C[3]-4:C[3]-4:F-1:I-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]FH)(C[3]C[3]FI)(F)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I)	F(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]FH)(C[3]C[3]FI)(F){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I){2|C<3>}	F(C[3]C[6a]C[3]2)	113.0170	0.000	1	113.0170	0.000	1	113.0170	0.000	1	114.2220	2.904	2	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	3:3:4:4:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(F)2	C[3](C[6a]C[6a]2)2(C[3]C[3]FF)(C[3]C[3]HH)	F(C[3]C[3]2F)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(F)2{4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]C[3]FF)(C[3]C[3]HH){4|C<3>,4|H<1>}	F(C[3]C[3]2F)	119.9580	0.560	2	119.9580	0.314	2	119.9580	0.314	2	119.9580	0.314	2	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:F-1:	C[3]-4:	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]FH)(C[3]C[3]FI)(F)	F(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]FH)(C[3]C[3]FI)(F){2|C<3>,2|H<1>}	F(C[3]C[3]2H)	116.5730	0.000	1	116.5730	0.000	1	116.5730	0.000	1	117.2920	2.218	6	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H)	F(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H){2|C<3>,2|H<1>}	F(C[3]C[3]2H)	118.5083	0.867	3	118.5083	0.752	3	118.5083	0.752	3	117.2920	2.218	6	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H)	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]FH)(C[3]C[3]HH)(H)	F(C[3]C[3]2H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H){2|C<3>}	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]FH)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	F(C[3]C[3]2H)	116.2370	0.000	1	116.2370	0.000	1	116.2370	0.000	1	117.2920	2.218	6	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:F-1:I-1:	C[6a]-3:C[3]-4:C[3]-4:F-1:	C[3]-4:	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I)	C[3](C[6a]C[6a]2)(C[3]C[3]FH)(C[3]C[3]FI)(F)	F(C[3]C[3]2I)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]FH)(C[3]C[3]FI)(F){2|C<3>,2|H<1>}	F(C[3]C[3]2I)	115.4170	0.000	1	115.4170	0.000	1	115.4170	0.000	1	117.2920	2.218	6	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H)	C[3](C[3]C[3]C[5]H)(C[6a]C[6a]2)(C[3]C[3]FH)(H)	F(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[6a]C[6a]2)(C[3]C[3]FH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	F(C[3]C[3]2H)	116.2260	0.000	1	116.2260	0.000	1	116.2260	0.000	1	116.2260	0.000	1	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:F-1:F-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(F)2	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]FF)(H)2	F(C[3]C[3,4]C[3]F)	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(F)2{1|C<3>,1|N<3>,2|H<1>}	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]FF)(H)2{1|C<3>,1|N<3>,2|H<1>}	F(C[3]C[3,4]C[3]F)	120.0205	0.998	2	120.0205	0.995	2	120.0205	0.995	2	119.8347	3.059	32	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(F)2	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2	F(C[3]C[3,5]C[3]F)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(F)2{1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2{1|H<1>,1|O<2>,2|C<4>}	F(C[3]C[3,5]C[3]F)	120.1543	0.935	6	120.1543	0.875	6	120.1249	0.647	10	119.8347	3.059	32	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(F)2	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]FF)(H)2	F(C[3]C[3,5]C[3]F)	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(F)2{1|N<3>,2|H<1>,3|C<4>}	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]FF)(H)2{1|N<3>,2|H<1>,3|C<4>}	F(C[3]C[3,5]C[3]F)	120.2920	0.120	2	120.2920	0.014	2	120.1249	0.647	10	119.8347	3.059	32	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(F)2	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]FF)(H)2	F(C[3]C[3,5]C[3]F)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(F)2{1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]FF)(H)2{1|H<1>,1|O<2>,2|C<4>}	F(C[3]C[3,5]C[3]F)	119.8695	1.117	2	119.8695	1.247	2	120.1249	0.647	10	119.8347	3.059	32	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:F-1:F-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(F)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]FF)(H)2	F(C[3]C[3,6]C[3]F)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(F)2{2|C<4>,4|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]FF)(H)2{2|C<4>,4|H<1>}	F(C[3]C[3,6]C[3]F)	120.2405	0.544	2	120.2405	0.296	2	120.2405	0.296	2	119.8347	3.059	32	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	F(C[3]C[3]2F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	F(C[3]C[3]2F)	120.7275	1.224	8	120.7275	1.498	8	120.6182	0.966	14	119.8347	3.059	32	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	F(C[3]C[3]2F)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	F(C[3]C[3]2F)	120.5930	0.689	4	120.5930	0.475	4	120.6182	0.966	14	119.8347	3.059	32	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(F)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]FF)(H)2	F(C[3]C[3]2F)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(F)2{4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]FF)(H)2{4|C<3>}	F(C[3]C[3]2F)	120.2315	0.506	2	120.2315	0.256	2	120.6182	0.966	14	119.8347	3.059	32	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:F-1:I-1:	C[3]-4:	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I)	F(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H){2|C<3>}	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I){2|C<3>}	F(C[3]C[3]2H)	117.6070	0.000	1	117.6070	0.000	1	117.6070	0.000	1	119.8347	3.059	32	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(F)(H)	C[3](C[3]C[3]CS)(C[3]C[3]FH)(H)2	F(C[3]C[3]2H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(F)(H)	C[3](C[3]C[3]CS)(C[3]C[3]FH)(H)2	F(C[3]C[3]2H)	117.2940	0.000	1	117.2940	0.000	1	116.3430	1.809	2	119.8347	3.059	32	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2	F(C[3]C[3]2H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H){2|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2{2|C<3>}	F(C[3]C[3]2H)	115.3920	0.000	1	115.3920	0.000	1	116.3430	1.809	2	119.8347	3.059	32	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:F-1:I-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H)	F(C[3]C[3]2I)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I){2|C<3>}	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H){2|C<3>}	F(C[3]C[3]2I)	113.9900	0.000	1	113.9900	0.000	1	113.9900	0.000	1	119.8347	3.059	32	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	F(C[3]C[3]2F)	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	F(C[3]C[3]2F)	119.6880	0.086	2	119.6880	0.007	2	119.6880	0.007	2	119.7643	0.218	4	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	F(C[3]C[3]2F)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	F(C[3]C[3]2F)	119.8405	0.790	2	119.8405	0.624	2	119.8405	0.624	2	119.7643	0.218	4	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	F(C[3]C[3]2F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	F(C[3]C[3]2F)	119.0385	1.546	6	119.0385	2.390	6	118.8983	2.506	8	119.1651	1.966	16	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	F(C[3]C[3]2F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	F(C[3]C[3]2F)	118.4775	2.262	2	118.4775	5.117	2	118.8983	2.506	8	119.1651	1.966	16	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)2	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	F(C[3]C[3]2F)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)2	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	F(C[3]C[3]2F)	119.2823	1.204	4	119.2823	1.450	4	119.4319	1.545	8	119.1651	1.966	16	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	F(C[3]C[3]2F)	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	F(C[3]C[3]2F)	119.5980	2.150	2	119.5980	4.621	2	119.4319	1.545	8	119.1651	1.966	16	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	F(C[3]C[3]2F)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	F(C[3]C[3]2F)	119.5650	1.291	2	119.5650	1.667	2	119.4319	1.545	8	119.1651	1.966	16	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(F)2	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	F(C[3]C[3]2F)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(F)2	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	F(C[3]C[3]2F)	119.8895	1.076	4	119.8895	1.157	4	120.1968	0.763	8	119.0955	3.141	12	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]N[6]C)(C[3]C[3]CH)(F)2	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H)	F(C[3]C[3]2F)	C[3](C[3]C[3]N[6]C)(C[3]C[3]CH)(F)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H){1|H<1>,2|C<4>}	F(C[3]C[3]2F)	120.5040	0.609	4	120.5040	0.371	4	120.1968	0.763	8	119.0955	3.141	12	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H)	F(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H){2|C<3>}	F(C[3]C[3]2H)	117.1690	0.000	1	117.1690	0.000	1	116.9360	0.041	3	119.0955	3.141	12	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H)	F(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H){2|C<3>}	F(C[3]C[3]2H)	116.8195	0.013	2	116.8195	0.000	2	116.9360	0.041	3	119.0955	3.141	12	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H)	C[3](C[3]C[6a]C[3]H)(C[5]C[5]O[5]H)(C[3]C[3]FH)(H)	F(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[5]C[5]O[5]H)(C[3]C[3]FH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	F(C[3]C[3]2H)	116.7640	0.000	1	116.7640	0.000	1	116.7640	0.000	1	119.0955	3.141	12	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:S-4:C-2:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(F)(H)	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	F(C[3]C[3]2H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(F)(H)	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	F(C[3]C[3]2H)	114.9130	0.000	1	114.9130	0.000	1	114.9130	0.000	1	114.9130	0.000	1	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(F)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(CCHH)(CH3)	F(C[3]C[3]2F)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(F)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(CCHH)(CH3)	F(C[3]C[3]2F)	120.2060	1.502	4	120.2060	2.255	4	120.2060	2.255	4	119.8539	1.405	8	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:N[6]-4:C-4:	C[3]-4:	C[3](C[3]C[3]N[6]C)(C[3]C[3]CH)(F)2	C[3](C[3]C[3]CH)(C[3]C[3]FF)(N[6]C[6]2H)(CCHH)	F(C[3]C[3]2F)	C[3](C[3]C[3]N[6]C)(C[3]C[3]CH)(F)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]CH)(C[3]C[3]FF)(N[6]C[6]2H)(CCHH){2|C<4>,4|H<1>}	F(C[3]C[3]2F)	119.5018	0.831	4	119.5018	0.691	4	119.5018	0.691	4	119.8539	1.405	8	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	F(C[3]C[3]2C)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	F(C[3]C[3]2C)	114.8887	0.705	3	114.8887	0.497	3	115.1068	0.521	4	115.8162	0.799	9	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	F(C[3]C[3]2C)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	F(C[3]C[3]2C)	115.7610	0.000	1	115.7610	0.000	1	115.1068	0.521	4	115.8162	0.799	9	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]CH)(H)2	F(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]CH)(H)2	F(C[3]C[3]2C)	117.0100	0.000	1	117.0100	0.000	1	116.3838	0.300	5	115.8162	0.799	9	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	F(C[3]C[3]2C)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	F(C[3]C[3]2C)	115.9950	0.177	3	115.9950	0.031	3	116.3838	0.300	5	115.8162	0.799	9	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	F(C[3]C[3]2C)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	F(C[3]C[3]2C)	116.9240	0.000	1	116.9240	0.000	1	116.3838	0.300	5	115.8162	0.799	9	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	F(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	F(C[3]C[3]2C)	115.3800	0.000	1	115.3800	0.000	1	115.3800	0.000	1	115.3800	0.000	1	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:F-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCCH)(F)	C[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	F(C[3]C[3]2C)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCCH)(F)	C[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	F(C[3]C[3]2C)	114.0160	0.000	1	114.0160	0.000	1	114.0160	0.000	1	114.0160	0.000	1	118.7021	5.050	96	118.8709	4.616	149
486	486	830	0:SP3_SP-NON_SP3	C[3]	C[3]	F	4:4:4:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:C-4:F-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCCH)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	F(C[3]C[3]2C)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCCH)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	F(C[3]C[3]2C)	112.0230	0.000	1	112.0230	0.000	1	112.0230	0.000	1	112.0230	0.000	1	118.7021	5.050	96	118.8709	4.616	149
486	486	846	0:SP3_SP2_SP3	C[3,4]	C[3,3]	C[4]	4:4:4:3:	4:4:4:4:	4:3:3:	C[3,3]-4:C[3,3]-4:C[3,4]-4:C[4]-3:	C[3,4]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[4]-3:C[3]-3:	C[3,4](C[3,3]C[3,3]C[3]2)2(C[3,4]C[3,3]2C[4])(C[4]C[3]C[4])	C[3,3](C[3,4]C[3,3]C[3,4]C[4])(C[3,3]C[3,4]C[3]2)(C[3]C[3]HH)2	C[4](C[3,4]C[3,3]2C[3,4])(C[4]C[3,4]C[3])(C[3]C[3,3]2)	C[3,4](C[3,3]C[3,3]C[3]2)2(C[3,4]C[3,3]2C[4])(C[4]C[3]C[4]){1|C<3>,6|C<4>,8|H<1>}	C[3,3](C[3,4]C[3,3]C[3,4]C[4])(C[3,3]C[3,4]C[3]2)(C[3]C[3]HH)2{2|C<3>,2|C<4>,4|H<1>}	C[4](C[3,4]C[3,3]2C[3,4])(C[4]C[3,4]C[3])(C[3]C[3,3]2){12|C<4>}	126.9145	2.466	4	126.9145	6.081	4	126.9145	6.081	4	126.9145	6.081	4	125.0786	21.414	5	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3,4]	C[3,3]	C[4]	7:4:3:3:	7:4:4:4:	4:3:3:	Nb[4x3,4]-7:C[3,3]-4:C[4]-3:C[6a]-3:	Nb[4x3,4]-7:C[3,4]-4:C[3,3]-4:C-4:	C[3,4]-4:N[4]-3:C[6a]-3:	C[3,4](Nb[4x3,4]C[3,3]3N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,3]C)(C[4]C[6a]N[4])(C[6a]C[6a]2)	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,4]Nb[4x3,4]C[6a]C[4])(C[3,3]Nb[4x3,4]C[3,3]H)(CH3)	C[4](C[3,4]Nb[4x3,4]C[3,3]C[6a])(N[4]Nb[4x3,4]C[6a])(C[6a]C[6a]2)	C[3,4](Nb[4x3,4]C[3,3]3N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,3]C)(C[4]C[6a]N[4])(C[6a]C[6a]2){1|C<4>,3|H<1>,6|C<3>}	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,4]Nb[4x3,4]C[6a]C[4])(C[3,3]Nb[4x3,4]C[3,3]H)(CH3){1|C<4>,5|C<3>}	C[4](C[3,4]Nb[4x3,4]C[3,3]C[6a])(N[4]Nb[4x3,4]C[6a])(C[6a]C[6a]2){1|N<2>,1|N<3>,2|H<1>,3|C<4>,6|C<3>}	117.7350	0.000	1	117.7350	0.000	1	117.7350	0.000	1	117.7350	0.000	1	125.0786	21.414	5	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3,4]	C[3]	C[4,5]	3:4:4:4:	4:4:1:1:	4:4:3:	C[4,5]-3:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3,5]-4:C[4,5]-3:	C[3,4](C[4,5]C[3,5]C[4,5])(C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	C[4,5](C[3,4]C[3,4]C[3]2)(C[3,5]C[3,5]C[3]2)(C[4,5]C[3,4]P[5])	C[3,4](C[4,5]C[3,5]C[4,5])(C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2{1|P<4>,3|C<4>,4|H<1>}	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,3|C<4>}	C[4,5](C[3,4]C[3,4]C[3]2)(C[3,5]C[3,5]C[3]2)(C[4,5]C[3,4]P[5]){1|C<3>,1|W<6>,4|C<4>,8|H<1>}	130.2343	0.708	4	130.2343	0.501	4	130.2343	0.501	4	130.2343	0.501	4	130.6636	3.304	8	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3,4]	C[3]	C[4,5]	4:3:4:4:	4:4:1:1:	3:4:4:	C[3,4]-4:C[4,5]-3:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,5]-3:C[3,4]-4:P[5]-4:	C[3,4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]P[5])(C[3]C[3]HH)2	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	C[4,5](C[4,5]C[3,4]C[3,5])(C[3,4]C[3,4]C[3]2)(P[5]C[3,5]C[6a]W)	C[3,4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]P[5])(C[3]C[3]HH)2{1|C<3>,1|W<6>,2|C<4>,4|H<1>}	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|P<4>,2|C<4>}	C[4,5](C[4,5]C[3,4]C[3,5])(C[3,4]C[3,4]C[3]2)(P[5]C[3,5]C[6a]W){2|C<3>,4|H<1>,6|C<4>}	131.0930	2.592	4	131.0930	6.716	4	131.0930	6.716	4	131.0930	6.716	4	130.6636	3.304	8	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3,4]	C[3]	C[4,6]	4:3:4:4:	4:4:1:1:	4:3:3:	C[3,4]-4:C[4,6]-3:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[4,6]-3:C[6]-3:	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6])(C[3]C[3]HH)2	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[4,6](C[3,4]C[3,4]C[3]2)(C[4,6]C[3,4]C[6])(C[6]C[6,6a]O)	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6])(C[3]C[3]HH)2{1|O<1>,2|C<3>,4|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{2|C<3>,2|C<4>}	C[4,6](C[3,4]C[3,4]C[3]2)(C[4,6]C[3,4]C[6])(C[6]C[6,6a]O){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	129.2634	1.027	8	129.2634	1.055	8	129.2634	1.055	8	129.2634	1.055	8	129.2634	1.055	8	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3,4]	C[3]	C[4]	4:3:4:4:	4:4:1:1:	4:4:3:	C[4,6]-4:C[4]-3:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[4,6]-4:C-3:	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]C)(C[3]C[3]HH)2	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(CHH)	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]C)(C[3]C[3]HH)2{1|C<4>,1|H<1>,4|C<3>}	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,3|C<3>}	C[4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(CHH){1|N<3>,2|C<3>,6|H<1>}	126.6020	2.386	4	126.6020	5.695	4	126.6020	5.695	4	126.6020	5.695	4	127.2807	5.420	11	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3,4]	C[3]	C[4]	4:4:3:2:	4:2:3:1:	4:3:1:	C[4]-4:C[3]-4:C[4]-3:O[3]-2:	C[3,4]-4:O[3]-2:N-3:H-1:	C[3,4]-4:N[4]-3:O-1:	C[3,4](C[4]C[5]N[4]H)(C[3]O[3]HN)(C[4]N[4]O)(O[3]C[3])	C[3](C[3,4]C[4]2O[3])(O[3]C[3,4])(NOO)(H)	C[4](C[3,4]C[3]C[4]O[3])(N[4]C[6a]C[4])(O)	C[3,4](C[4]C[5]N[4]H)(C[3]O[3]HN)(C[4]N[4]O)(O[3]C[3]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3](C[3,4]C[4]2O[3])(O[3]C[3,4])(NOO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[4](C[3,4]C[3]C[4]O[3])(N[4]C[6a]C[4])(O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	128.9330	0.000	1	128.9330	0.000	1	128.9330	0.000	1	128.9330	0.000	1	127.2807	5.420	11	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3,4]	C[3]	C[4]	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C[4]-4:C[4]-3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:N[4]-3:O-1:	C[3,4](C[3]C[3]HH)2(C[4]N[4]CH)(C[4]N[4]O)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	C[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(O)	C[3,4](C[3]C[3]HH)2(C[4]N[4]CH)(C[4]N[4]O){1|C<3>}	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(O){1|C<4>,2|C<3>,5|H<1>}	126.6885	0.271	2	126.6885	0.073	2	126.6885	0.073	2	126.5933	0.064	3	127.2807	5.420	11	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3,4]	C[3]	C[4]	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[4]-4:C[3]-4:C[4]-3:	C[3]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:N[4]-3:O-1:	C[3,4](C[3]C[6a]C[3]C)(C[4]C[6a]N[4]H)(C[3]C[3]HH)(C[4]N[4]O)	C[3](C[3]C[3,4]C[6a]C)(C[3,4]C[3]C[4]2)(H)2	C[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(O)	C[3,4](C[3]C[6a]C[3]C)(C[4]C[6a]N[4]H)(C[3]C[3]HH)(C[4]N[4]O){5|C<3>}	C[3](C[3]C[3,4]C[6a]C)(C[3,4]C[3]C[4]2)(H)2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(O){3|H<1>,5|C<3>}	126.4030	0.000	1	126.4030	0.000	1	126.4030	0.000	1	126.5933	0.064	3	127.2807	5.420	11	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3,4]	C[3]	C[4]	4:4:4:3:	4:4:1:1:	4:4:3:	C[3]-4:C[3]-4:C[4]-4:C[4]-3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[4]-4:C-3:	C[3,4](C[3]C[3]CH)(C[3]C[3]HH)(C[4]C[4]HH)(C[4]C[4]C)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]CH)(H)2	C[4](C[3,4]C[3]2C[4])(C[4]C[4]HH)(CC[6a]2)	C[3,4](C[3]C[3]CH)(C[3]C[3]HH)(C[4]C[4]HH)(C[4]C[4]C){2|H<1>}	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[4](C[3,4]C[3]2C[4])(C[4]C[4]HH)(CC[6a]2){1|C<4>,5|H<1>}	127.6850	0.000	1	127.6850	0.000	1	127.6850	0.000	1	127.6850	0.000	1	127.2807	5.420	11	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3,4]	C[3]	C[4]	4:4:4:3:	4:4:3:3:	4:3:1:	C[3]-4:C[4]-4:C[3]-4:C[4]-3:	C[3,4]-4:C[3]-4:C[6a]-3:C-3:	C[3,4]-4:N[4]-3:O-1:	C[3,4](C[3]C[6a]C[3]C)(C[4]C[6a]N[4]H)(C[3]C[3]HH)(C[4]N[4]O)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(C[6a]C[6a]2)(COO)	C[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(O)	C[3,4](C[3]C[6a]C[3]C)(C[4]C[6a]N[4]H)(C[3]C[3]HH)(C[4]N[4]O){5|C<3>}	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(C[6a]C[6a]2)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(O){3|H<1>,5|C<3>}	124.9580	0.000	1	124.9580	0.000	1	124.9580	0.000	1	124.9580	0.000	1	127.2807	5.420	11	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3,4]	C[3]	C[4]	4:4:4:3:	4:4:4:1:	4:4:3:	C[3]-4:C[3]-4:C[4]-4:C[4]-3:	C[3,4]-4:C[3]-4:C-4:H-1:	C[3,4]-4:C[4]-4:C-3:	C[3,4](C[3]C[3]CH)(C[3]C[3]HH)(C[4]C[4]HH)(C[4]C[4]C)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H)	C[4](C[3,4]C[3]2C[4])(C[4]C[4]HH)(CC[6a]2)	C[3,4](C[3]C[3]CH)(C[3]C[3]HH)(C[4]C[4]HH)(C[4]C[4]C){2|H<1>}	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	C[4](C[3,4]C[3]2C[4])(C[4]C[4]HH)(CC[6a]2){1|C<4>,5|H<1>}	132.3240	0.000	1	132.3240	0.000	1	132.3240	0.000	1	132.3240	0.000	1	127.2807	5.420	11	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3,5]	C[3]	C[4,5]	3:4:4:4:	4:4:1:1:	4:4:3:	C[4,5]-3:C[3,5]-4:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3,5]-4:C[4,5]-3:	C[3,5](C[4,5]C[3,4]C[4,5])(C[3,5]C[3]2P[5])(C[3]C[3]HH)2	C[3](C[3,5]C[3,5]C[4,5]C[3])(C[3]C[3,5]HH)(H)2	C[4,5](C[3,4]C[3,4]C[3]2)(C[3,5]C[3,5]C[3]2)(C[4,5]C[3,4]P[5])	C[3,5](C[4,5]C[3,4]C[4,5])(C[3,5]C[3]2P[5])(C[3]C[3]HH)2{1|C<3>,1|W<6>,3|C<4>,4|H<1>}	C[3](C[3,5]C[3,5]C[4,5]C[3])(C[3]C[3,5]HH)(H)2{1|C<3>,1|P<4>,3|C<4>}	C[4,5](C[3,4]C[3,4]C[3]2)(C[3,5]C[3,5]C[3]2)(C[4,5]C[3,4]P[5]){1|C<3>,1|W<6>,4|C<4>,8|H<1>}	120.7133	2.979	4	120.7133	8.872	4	120.7133	8.872	4	120.7133	8.872	4	120.7133	8.872	4	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3,6]	C[3]	C[4,6]	3:4:4:4:	4:4:1:1:	4:4:3:	C[4,6]-3:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[4,6]-4:C[4]-3:	C[3,6](C[4,6]C[4,6]C[4])(C[3]C[3]HH)2(C[6]O[6]HH)	C[3](C[3,6]C[4,6]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[4,6](C[3,6]C[3]2C[6])(C[4,6]C[4]C[6]C)(C[4]C[6a]C[4])	C[3,6](C[4,6]C[4,6]C[4])(C[3]C[3]HH)2(C[6]O[6]HH){1|C<3>,3|C<4>}	C[3](C[3,6]C[4,6]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[4,6](C[3,6]C[3]2C[6])(C[4,6]C[4]C[6]C)(C[4]C[6a]C[4]){10|H<1>,1|O<2>,2|C<3>}	123.6730	2.053	2	123.6730	4.217	2	123.6730	4.217	2	123.6730	4.217	2	123.6730	4.217	2	126.8009	15.434	42
486	486	846	0:SP3_SP2_SP3	C[3]	C[3]	C[4]	4:4:3:1:	4:4:1:1:	3:4:3:	C[3]-4:C[3]-4:C[4]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[4]-3:C[3]-4:C[4]-3:	C[3](C[3]C[3]HH)2(C[4]C[4]2)(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	C[4](C[4]C[3]C[4])(C[3]C[3]2H)(C[4]C[4]P)	C[3](C[3]C[3]HH)2(C[4]C[4]2)(H){1|C<3>,1|C<4>,1|P<2>}	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[4](C[4]C[3]C[4])(C[3]C[3]2H)(C[4]C[4]P){1|P<2>,2|C<4>,5|H<1>}	122.6350	1.747	4	122.6350	3.052	4	122.6350	3.052	4	122.6350	3.052	4	122.6350	3.052	4	126.8009	15.434	42
486	486	846	4:SP3_SP2_SP3	C[3,4]	C[3,4]	C[4,5]	3:4:4:4:	4:3:4:4:	4:4:3:	C[4,5]-3:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[4,5]-3:C[3]-4:C[3]-4:	C[3,4]-4:C[3,5]-4:C[4,5]-3:	C[3,4](C[4,5]C[3,5]C[4,5])(C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2	C[3,4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]P[5])(C[3]C[3]HH)2	C[4,5](C[3,4]C[3,4]C[3]2)(C[3,5]C[3,5]C[3]2)(C[4,5]C[3,4]P[5])	C[3,4](C[4,5]C[3,5]C[4,5])(C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2{1|P<4>,3|C<4>,4|H<1>}	C[3,4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]P[5])(C[3]C[3]HH)2{1|C<3>,1|W<6>,2|C<4>,4|H<1>}	C[4,5](C[3,4]C[3,4]C[3]2)(C[3,5]C[3,5]C[3]2)(C[4,5]C[3,4]P[5]){1|C<3>,1|W<6>,4|C<4>,8|H<1>}	85.9667	0.242	2	85.9667	0.059	2	85.9667	0.059	2	85.9667	0.059	2	86.0930	0.504	4	85.3516	24.785	11
486	486	846	4:SP3_SP2_SP3	C[3,4]	C[3,4]	C[4,5]	4:3:4:4:	3:4:4:4:	3:4:4:	C[3,4]-4:C[4,5]-3:C[3]-4:C[3]-4:	C[4,5]-3:C[3,4]-4:C[3]-4:C[3]-4:	C[4,5]-3:C[3,4]-4:P[5]-4:	C[3,4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]P[5])(C[3]C[3]HH)2	C[3,4](C[4,5]C[3,5]C[4,5])(C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2	C[4,5](C[4,5]C[3,4]C[3,5])(C[3,4]C[3,4]C[3]2)(P[5]C[3,5]C[6a]W)	C[3,4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]P[5])(C[3]C[3]HH)2{1|C<3>,1|W<6>,2|C<4>,4|H<1>}	C[3,4](C[4,5]C[3,5]C[4,5])(C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2{1|P<4>,3|C<4>,4|H<1>}	C[4,5](C[4,5]C[3,4]C[3,5])(C[3,4]C[3,4]C[3]2)(P[5]C[3,5]C[6a]W){2|C<3>,4|H<1>,6|C<4>}	86.2193	1.179	2	86.2193	1.389	2	86.2193	1.389	2	86.2193	1.389	2	86.0930	0.504	4	85.3516	24.785	11
486	486	846	4:SP3_SP2_SP3	C[3,4]	C[3,4]	C[4,6]	4:3:4:4:	4:3:4:4:	4:3:3:	C[3,4]-4:C[4,6]-3:C[3]-4:C[3]-4:	C[3,4]-4:C[4,6]-3:C[3]-4:C[3]-4:	C[3,4]-4:C[4,6]-3:C[6]-3:	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6])(C[3]C[3]HH)2	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6])(C[3]C[3]HH)2	C[4,6](C[3,4]C[3,4]C[3]2)(C[4,6]C[3,4]C[6])(C[6]C[6,6a]O)	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6])(C[3]C[3]HH)2{1|O<1>,2|C<3>,4|H<1>}	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6])(C[3]C[3]HH)2{1|O<1>,2|C<3>,4|H<1>}	C[4,6](C[3,4]C[3,4]C[3]2)(C[4,6]C[3,4]C[6])(C[6]C[6,6a]O){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	86.4656	0.292	4	86.4656	0.085	4	86.4656	0.085	4	86.4656	0.085	4	86.4656	0.085	4	85.3516	24.785	11
486	486	846	4:SP3_SP2_SP3	C[3,4]	C[3,4]	C[4]	4:3:3:1:	4:3:3:1:	4:3:1:	C[3,4]-4:N[3]-3:C[4]-3:H-1:	C[3,4]-4:N[3]-3:N[4]-3:H-1:	C[3,4]-4:N[4]-3:H-1:	C[3,4](C[3,4]N[3]N[4]H)(N[3]C[3,4]C)(C[4]N[4]H)(H)	C[3,4](C[3,4]C[4]N[3]H)(N[3]C[3,4]C)(N[4]C[4]C)(H)	C[4](C[3,4]C[3,4]N[3]H)(N[4]C[3,4]C)(H)	C[3,4](C[3,4]N[3]N[4]H)(N[3]C[3,4]C)(C[4]N[4]H)(H){1|C<4>}	C[3,4](C[3,4]C[4]N[3]H)(N[3]C[3,4]C)(N[4]C[4]C)(H){1|H<1>}	C[4](C[3,4]C[3,4]N[3]H)(N[4]C[3,4]C)(H){1|C<4>,1|H<1>}	70.7540	0.000	1	70.7540	0.000	1	70.7540	0.000	1	70.7540	0.000	1	82.8780	110.280	3	85.3516	24.785	11
486	486	846	4:SP3_SP2_SP3	C[3,4]	C[3,4]	C[4]	4:4:4:3:	4:4:4:3:	4:3:3:	C[3,3]-4:C[3,3]-4:C[3,4]-4:C[4]-3:	C[3,3]-4:C[3,3]-4:C[3,4]-4:C[4]-3:	C[3,4]-4:C[4]-3:C[3]-3:	C[3,4](C[3,3]C[3,3]C[3]2)2(C[3,4]C[3,3]2C[4])(C[4]C[3]C[4])	C[3,4](C[3,3]C[3,3]C[3]2)2(C[3,4]C[3,3]2C[4])(C[4]C[3]C[4])	C[4](C[3,4]C[3,3]2C[3,4])(C[4]C[3,4]C[3])(C[3]C[3,3]2)	C[3,4](C[3,3]C[3,3]C[3]2)2(C[3,4]C[3,3]2C[4])(C[4]C[3]C[4]){1|C<3>,6|C<4>,8|H<1>}	C[3,4](C[3,3]C[3,3]C[3]2)2(C[3,4]C[3,3]2C[4])(C[4]C[3]C[4]){1|C<3>,6|C<4>,8|H<1>}	C[4](C[3,4]C[3,3]2C[3,4])(C[4]C[3,4]C[3])(C[3]C[3,3]2){12|C<4>}	88.9399	0.274	2	88.9399	0.075	2	88.9399	0.075	2	88.9399	0.075	2	82.8780	110.280	3	85.3516	24.785	11
486	486	846	5:SP3_SP2_SP3	C[3,4,5]	C[3,4,5]	C[4,5]	4:3:3:1:	3:4:4:3:	4:4:1:	C[3,4,5]-4:N[3,4,4]-3:C[4,5]-3:H-1:	N[3,4,4]-3:C[3,4,5]-4:C[4,5,6]-4:C[6a]-3:	C[4,4,5,6]-4:C[3,4,5]-4:O-1:	C[3,4,5](C[3,4,5]C[4,5,6]N[3,4,4]C[6a])(N[3,4,4]C[4,4,5,6]C[3,4,5])(C[4,5]C[4,4,5,6]O)(H)	C[3,4,5](N[3,4,4]C[4,4,5,6]C[3,4,5])(C[3,4,5]N[3,4,4]C[4,5]H)(C[4,5,6]C[4,4,5,6]C[6]H)(C[6a]C[6a]2)	C[4,5](C[4,4,5,6]C[4,5,6]N[3,4,4]C[6])(C[3,4,5]C[3,4,5]N[3,4,4]H)(O)	C[3,4,5](C[3,4,5]C[4,5,6]N[3,4,4]C[6a])(N[3,4,4]C[4,4,5,6]C[3,4,5])(C[4,5]C[4,4,5,6]O)(H){1|H<1>,2|C<3>,2|C<4>}	C[3,4,5](N[3,4,4]C[4,4,5,6]C[3,4,5])(C[3,4,5]N[3,4,4]C[4,5]H)(C[4,5,6]C[4,4,5,6]C[6]H)(C[6a]C[6a]2){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[4,5](C[4,4,5,6]C[4,5,6]N[3,4,4]C[6])(C[3,4,5]C[3,4,5]N[3,4,4]H)(O){1|C<3>,2|C<4>,3|H<1>}	106.4750	0.000	1	106.4750	0.000	1	106.4750	0.000	1	106.4750	0.000	1	106.4750	0.000	1	105.2880	1.081	3
486	486	846	5:SP3_SP2_SP3	C[3,5]	C[3,5]	C[4,5]	3:4:4:4:	4:4:4:4:	4:4:3:	C[4,5]-3:C[3,5]-4:C[3]-4:C[3]-4:	C[3,5]-4:P[5]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3,5]-4:C[4,5]-3:	C[3,5](C[4,5]C[3,4]C[4,5])(C[3,5]C[3]2P[5])(C[3]C[3]HH)2	C[3,5](C[3,5]C[4,5]C[3]2)(P[5]C[4,5]C[6a]W)(C[3]C[3]HH)2	C[4,5](C[3,4]C[3,4]C[3]2)(C[3,5]C[3,5]C[3]2)(C[4,5]C[3,4]P[5])	C[3,5](C[4,5]C[3,4]C[4,5])(C[3,5]C[3]2P[5])(C[3]C[3]HH)2{1|C<3>,1|W<6>,3|C<4>,4|H<1>}	C[3,5](C[3,5]C[4,5]C[3]2)(P[5]C[4,5]C[6a]W)(C[3]C[3]HH)2{2|C<3>,2|C<4>,4|H<1>}	C[4,5](C[3,4]C[3,4]C[3]2)(C[3,5]C[3,5]C[3]2)(C[4,5]C[3,4]P[5]){1|C<3>,1|W<6>,4|C<4>,8|H<1>}	104.6945	0.220	2	104.6945	0.048	2	104.6945	0.048	2	104.6945	0.048	2	104.6945	0.048	2	105.2880	1.081	3
486	486	849	0:SP3_SP3_SP3	C[3,6]	C[3]	P[6]	4:4:4:4:	4:4:4:1:	3:4:3:3:	P[6]-4:C[3,6]-4:C[3]-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[6,6a]-3:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6](P[6]C[6,6a]C[6a]2)(C[3,6]C[3]S[6]N)(C[3]C[3,6]CH)(CCHH)	C[3](C[3,6]C[3,6]P[6]C)(C[3,6]C[3,6]S[6]N)(CCHH)(H)	P[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(C[6a]C[6a]2)2	C[3,6](P[6]C[6,6a]C[6a]2)(C[3,6]C[3]S[6]N)(C[3]C[3,6]CH)(CCHH){6|C<3>}	C[3](C[3,6]C[3,6]P[6]C)(C[3,6]C[3,6]S[6]N)(CCHH)(H){4|C<3>}	P[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(C[6a]C[6a]2)2{1|C<4>,1|N<3>,1|S<2>,6|C<3>,6|H<1>}	117.7410	0.000	1	117.7410	0.000	1	117.7410	0.000	1	117.7410	0.000	1	117.7410	0.000	1	117.7410	0.000	1
486	486	849	6:SP3_SP3_SP3	C[3,6]	C[3,6]	P[6]	4:4:4:4:	4:4:2:3:	3:4:3:3:	P[6]-4:C[3,6]-4:C[3]-4:C-4:	C[3,6]-4:C[3]-4:S[6]-2:N-3:	C[6,6a]-3:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6](P[6]C[6,6a]C[6a]2)(C[3,6]C[3]S[6]N)(C[3]C[3,6]CH)(CCHH)	C[3,6](C[3,6]C[3]P[6]C)(C[3]C[3,6]CH)(S[6]C[6,6a])(NCC)	P[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(C[6a]C[6a]2)2	C[3,6](P[6]C[6,6a]C[6a]2)(C[3,6]C[3]S[6]N)(C[3]C[3,6]CH)(CCHH){6|C<3>}	C[3,6](C[3,6]C[3]P[6]C)(C[3]C[3,6]CH)(S[6]C[6,6a])(NCC){4|C<3>}	P[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(C[6a]C[6a]2)2{1|C<4>,1|N<3>,1|S<2>,6|C<3>,6|H<1>}	114.5470	0.000	1	114.5470	0.000	1	114.5470	0.000	1	114.5470	0.000	1	114.5470	0.000	1	114.5470	0.000	1
486	486	852	0:SP3_SP3_SP3	C[3,3]	C[3,3]	P[3]	4:4:4:3:	4:4:4:4:	4:4:3:	C[3,3]-4:C[3,3]-4:C[3,3]-4:P[3]-3:	C[3,3]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3]-4:C[3,3]-4:C[6a]-3:	C[3,3](C[3,3]C[3,3]2P[3])(C[3,3]C[3,3]C[3]2)2(P[3]C[3,3]C[6a])	C[3,3](C[3,3]C[3,3]2P[3])(C[3,3]C[3,3]C[3]2)(C[3]C[3]HH)2	P[3](C[3,3]C[3,3]3)2(C[6a]C[6a]2)	C[3,3](C[3,3]C[3,3]2P[3])(C[3,3]C[3,3]C[3]2)2(P[3]C[3,3]C[6a]){2|C<3>,4|C<4>,8|H<1>}	C[3,3](C[3,3]C[3,3]2P[3])(C[3,3]C[3,3]C[3]2)(C[3]C[3]HH)2{1|C<3>,2|C<4>,4|H<1>}	P[3](C[3,3]C[3,3]3)2(C[6a]C[6a]2){2|C<3>,2|H<1>,8|C<4>}	136.3320	3.772	2	136.3320	14.226	2	136.3320	14.226	2	136.3320	14.226	2	136.3320	14.226	2	136.3320	14.226	2
486	486	852	3:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	P[3,5,5]	3:3:4:4:	3:3:4:4:	4:4:3:	P[3,5,5]-3:P[3,5,5]-3:C[3,3,5]-4:C-4:	P[3,5,5]-3:P[3,5,5]-3:C[3,3,5]-4:C-4:	C[3,3,5]-4:C[3,3,5]-4:P[4,5,5]-3:	C[3,3,5](P[3,5,5]C[3,3,5]C[4,5,5])(P[3,5,5]C[3,3,5]P[4,5,5])(C[3,3,5]P[3,5,5]2C)(CC3)	C[3,3,5](P[3,5,5]C[3,3,5]C[4,5,5])(P[3,5,5]C[3,3,5]P[4,5,5])(C[3,3,5]P[3,5,5]2C)(CC3)	P[3,5,5](C[3,3,5]C[3,3,5]P[3,5,5]C)2(P[4,5,5]C[4,5,5]C[4])	C[3,3,5](P[3,5,5]C[3,3,5]C[4,5,5])(P[3,5,5]C[3,3,5]P[4,5,5])(C[3,3,5]P[3,5,5]2C)(CC3){1|P<4>,2|C<4>}	C[3,3,5](P[3,5,5]C[3,3,5]C[4,5,5])(P[3,5,5]C[3,3,5]P[4,5,5])(C[3,3,5]P[3,5,5]2C)(CC3){1|P<4>,2|C<4>}	P[3,5,5](C[3,3,5]C[3,3,5]P[3,5,5]C)2(P[4,5,5]C[4,5,5]C[4]){1|H<1>,1|P<4>,2|C<4>}	65.4130	0.761	2	65.4130	0.578	2	65.4130	0.578	2	65.4130	0.578	2	65.3424	0.527	4	65.4170	0.742	15
486	486	852	3:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	P[3,5,5]	3:3:4:4:	3:3:4:4:	4:4:4:	P[3,5,5]-3:P[3,5,5]-3:C[3,3,5]-4:C-4:	P[3,5,5]-3:P[3,5,5]-3:C[3,3,5]-4:C-4:	C[3,3,5]-4:C[3,3,5]-4:C[4,5,5]-4:	C[3,3,5](P[3,5,5]C[3,3,5]C[4,5,5])(P[3,5,5]C[3,3,5]P[4,5,5])(C[3,3,5]P[3,5,5]2C)(CC3)	C[3,3,5](P[3,5,5]C[3,3,5]C[4,5,5])(P[3,5,5]C[3,3,5]P[4,5,5])(C[3,3,5]P[3,5,5]2C)(CC3)	P[3,5,5](C[3,3,5]C[3,3,5]P[3,5,5]C)2(C[4,5,5]P[4,5,5]P[4]C)	C[3,3,5](P[3,5,5]C[3,3,5]C[4,5,5])(P[3,5,5]C[3,3,5]P[4,5,5])(C[3,3,5]P[3,5,5]2C)(CC3){1|P<4>,2|C<4>}	C[3,3,5](P[3,5,5]C[3,3,5]C[4,5,5])(P[3,5,5]C[3,3,5]P[4,5,5])(C[3,3,5]P[3,5,5]2C)(CC3){1|P<4>,2|C<4>}	P[3,5,5](C[3,3,5]C[3,3,5]P[3,5,5]C)2(C[4,5,5]P[4,5,5]P[4]C){1|C<4>,1|H<1>,1|O<2>}	65.2717	0.991	2	65.2717	0.982	2	65.2717	0.982	2	65.2717	0.982	2	65.3424	0.527	4	65.4170	0.742	15
486	486	852	3:SP3_SP3_SP3	C[3,3]	C[3,3]	P[3]	3:3:4:4:	3:3:4:4:	4:4:4:	P[3]-3:P[3]-3:C[3,3]-4:C-4:	P[3]-3:P[3]-3:C[3,3]-4:C-4:	C[3,3]-4:C[3,3]-4:C[6]-4:	C[3,3](P[3]C[3,3]C[6])2(C[3,3]P[3]2C)(CC3)	C[3,3](P[3]C[3,3]C[6])2(C[3,3]P[3]2C)(CC3)	P[3](C[3,3]C[3,3]P[3]C)2(C[6]C[6]2H)	C[3,3](P[3]C[3,3]C[6])2(C[3,3]P[3]2C)(CC3){2|H<1>,4|C<4>}	C[3,3](P[3]C[3,3]C[6])2(C[3,3]P[3]2C)(CC3){2|H<1>,4|C<4>}	P[3](C[3,3]C[3,3]P[3]C)2(C[6]C[6]2H){3|C<4>,4|H<1>}	65.0270	0.410	4	65.0270	0.168	4	65.0270	0.168	4	65.0270	0.168	4	65.3196	0.554	5	65.4170	0.742	15
486	486	852	3:SP3_SP3_SP3	C[3,3]	C[3,3]	P[3]	4:4:4:3:	4:4:4:3:	4:4:3:	C[3,3]-4:C[3,3]-4:C[3,3]-4:P[3]-3:	C[3,3]-4:C[3,3]-4:C[3,3]-4:P[3]-3:	C[3,3]-4:C[3,3]-4:C[6a]-3:	C[3,3](C[3,3]C[3,3]2P[3])(C[3,3]C[3,3]C[3]2)2(P[3]C[3,3]C[6a])	C[3,3](C[3,3]C[3,3]2P[3])(C[3,3]C[3,3]C[3]2)2(P[3]C[3,3]C[6a])	P[3](C[3,3]C[3,3]3)2(C[6a]C[6a]2)	C[3,3](C[3,3]C[3,3]2P[3])(C[3,3]C[3,3]C[3]2)2(P[3]C[3,3]C[6a]){2|C<3>,4|C<4>,8|H<1>}	C[3,3](C[3,3]C[3,3]2P[3])(C[3,3]C[3,3]C[3]2)2(P[3]C[3,3]C[6a]){2|C<3>,4|C<4>,8|H<1>}	P[3](C[3,3]C[3,3]3)2(C[6a]C[6a]2){2|C<3>,2|H<1>,8|C<4>}	66.4899	0.000	1	66.4899	0.000	1	66.4899	0.000	1	66.4899	0.000	1	65.3196	0.554	5	65.4170	0.742	15
486	486	852	3:SP3_SP3_SP3	C[3,3x5]	C[3,3x5]	P[3,5,5]	4:3:3:4:	4:4:3:4:	4:4:2:	C[3,3x5]-4:P[3,5,5]-3:P[4,3x5]-3:C-4:	C[3,3x5]-4:P[4,3x5]-4:P[3,5,5]-3:C-4:	C[3,3x5]-4:C[3,3x5]-4:Se[5,5]-2:	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[3,5,5]C[3,3x5]Se[5,5])(P[4,3x5]C[4,3x5]Se[4,5])(CC3)	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[4,3x5]C[4,3x5]Se[4,5]Se)(P[3,5,5]C[3,3x5]Se[5,5])(CC3)	P[3,5,5](C[3,3x5]C[3,3x5]P[4,3x5]C)2(Se[5,5]C[4,3x5])	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[3,5,5]C[3,3x5]Se[5,5])(P[4,3x5]C[4,3x5]Se[4,5])(CC3){1|Se<1>,1|C<4>}	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[4,3x5]C[4,3x5]Se[4,5]Se)(P[3,5,5]C[3,3x5]Se[5,5])(CC3){1|C<4>}	P[3,5,5](C[3,3x5]C[3,3x5]P[4,3x5]C)2(Se[5,5]C[4,3x5]){1|Se<1>,1|Se<2>,1|C<4>}	64.7794	0.000	1	64.7794	0.000	1	64.7794	0.000	1	64.7794	0.000	1	64.8217	0.004	2	65.4170	0.742	15
486	486	852	3:SP3_SP3_SP3	C[3,3x5]	C[3,3x5]	P[3,5,5]	4:4:3:4:	4:3:3:4:	4:4:2:	C[3,3x5]-4:P[4,3x5]-4:P[3,5,5]-3:C-4:	C[3,3x5]-4:P[3,5,5]-3:P[4,3x5]-3:C-4:	C[3,3x5]-4:C[3,3x5]-4:Se[5,5]-2:	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[4,3x5]C[4,3x5]Se[4,5]Se)(P[3,5,5]C[3,3x5]Se[5,5])(CC3)	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[3,5,5]C[3,3x5]Se[5,5])(P[4,3x5]C[4,3x5]Se[4,5])(CC3)	P[3,5,5](C[3,3x5]C[3,3x5]P[4,3x5]C)2(Se[5,5]C[4,3x5])	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[4,3x5]C[4,3x5]Se[4,5]Se)(P[3,5,5]C[3,3x5]Se[5,5])(CC3){1|C<4>}	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[3,5,5]C[3,3x5]Se[5,5])(P[4,3x5]C[4,3x5]Se[4,5])(CC3){1|Se<1>,1|C<4>}	P[3,5,5](C[3,3x5]C[3,3x5]P[4,3x5]C)2(Se[5,5]C[4,3x5]){1|Se<1>,1|Se<2>,1|C<4>}	64.8641	0.000	1	64.8641	0.000	1	64.8641	0.000	1	64.8641	0.000	1	64.8217	0.004	2	65.4170	0.742	15
486	486	852	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	P[3,5]	4:3:3:3:	4:3:3:4:	4:4:3:	C[3,6]-4:N[5,6]-3:P[3,5]-3:C[6]-3:	C[3,5,6]-4:P[3,5]-3:C[6]-3:C-4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,5,6](C[3,6]P[3,5]C[6]C)(N[5,6]C[5,6]C[6])(P[3,5]C[3,6]C[5])(C[6]C[6]C)	C[3,6](C[3,5,6]N[5,6]P[3,5]C[6])(P[3,5]C[3,5,6]C[5])(C[6]C[6]H)(CH3)	P[3,5](C[3,5,6]C[3,6]N[5,6]C[6])(C[3,6]C[3,5,6]C[6]C)(C[5]C[5,6]C)	C[3,5,6](C[3,6]P[3,5]C[6]C)(N[5,6]C[5,6]C[6])(P[3,5]C[3,6]C[5])(C[6]C[6]C){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,5,6]N[5,6]P[3,5]C[6])(P[3,5]C[3,5,6]C[5])(C[6]C[6]H)(CH3){3|C<3>,3|C<4>}	P[3,5](C[3,5,6]C[3,6]N[5,6]C[6])(C[3,6]C[3,5,6]C[6]C)(C[5]C[5,6]C){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	67.7089	0.000	1	67.7089	0.000	1	67.7089	0.000	1	67.7089	0.000	1	67.7089	0.000	1	65.4170	0.742	15
486	486	852	3:SP3_SP3_SP3	C[3,5]	C[3]	P[3,5]	4:3:3:3:	4:3:3:3:	4:4:3:	C[3]-4:P[3,5]-3:C[5]-3:C[6a]-3:	C[3,5]-4:P[3,5]-3:C[6a]-3:C[6a]-3:	C[3,5]-4:C[3]-4:P[5]-3:	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[3](C[3,5]P[3,5]C[6a]C[5])(P[3,5]C[3,5]P[5])(C[6a]C[6a]2)2	P[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]2)(P[5]C[5]C)	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,9|C<3>}	C[3](C[3,5]P[3,5]C[6a]C[5])(P[3,5]C[3,5]P[5])(C[6a]C[6a]2)2{1|C<4>,4|H<1>,8|C<3>}	P[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]2)(P[5]C[5]C){8|C<3>}	65.3462	0.000	1	65.3462	0.000	1	65.3462	0.000	1	65.3462	0.000	1	65.3462	0.000	1	65.4170	0.742	15
486	486	852	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	P[3,5]	4:3:3:4:	4:3:3:3:	4:4:3:	C[3,5,6]-4:P[3,5]-3:C[6]-3:C-4:	C[3,6]-4:N[5,6]-3:P[3,5]-3:C[6]-3:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,6](C[3,5,6]N[5,6]P[3,5]C[6])(P[3,5]C[3,5,6]C[5])(C[6]C[6]H)(CH3)	C[3,5,6](C[3,6]P[3,5]C[6]C)(N[5,6]C[5,6]C[6])(P[3,5]C[3,6]C[5])(C[6]C[6]C)	P[3,5](C[3,5,6]C[3,6]N[5,6]C[6])(C[3,6]C[3,5,6]C[6]C)(C[5]C[5,6]C)	C[3,6](C[3,5,6]N[5,6]P[3,5]C[6])(P[3,5]C[3,5,6]C[5])(C[6]C[6]H)(CH3){3|C<3>,3|C<4>}	C[3,5,6](C[3,6]P[3,5]C[6]C)(N[5,6]C[5,6]C[6])(P[3,5]C[3,6]C[5])(C[6]C[6]C){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	P[3,5](C[3,5,6]C[3,6]N[5,6]C[6])(C[3,6]C[3,5,6]C[6]C)(C[5]C[5,6]C){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	64.7843	0.000	1	64.7843	0.000	1	64.7843	0.000	1	64.7843	0.000	1	64.7843	0.000	1	65.4170	0.742	15
486	486	852	3:SP3_SP3_SP3	C[3]	C[3,5]	P[3,5]	4:3:3:3:	4:3:3:3:	4:4:3:	C[3,5]-4:P[3,5]-3:C[6a]-3:C[6a]-3:	C[3]-4:P[3,5]-3:C[5]-3:C[6a]-3:	C[3,5]-4:C[3]-4:P[5]-3:	C[3](C[3,5]P[3,5]C[6a]C[5])(P[3,5]C[3,5]P[5])(C[6a]C[6a]2)2	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	P[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]2)(P[5]C[5]C)	C[3](C[3,5]P[3,5]C[6a]C[5])(P[3,5]C[3,5]P[5])(C[6a]C[6a]2)2{1|C<4>,4|H<1>,8|C<3>}	C[3,5](C[3]P[3,5]C[6a]2)(P[3,5]C[3]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,9|C<3>}	P[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]2)(P[5]C[5]C){8|C<3>}	65.8053	0.000	1	65.8053	0.000	1	65.8053	0.000	1	65.8053	0.000	1	65.8053	0.000	1	65.4170	0.742	15
486	486	854	0:SP3_SP3_SP3	C[3,6]	C[3,6]	N[6]	3:4:4:4:	4:4:4:1:	4:4:4:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:N[6]-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[6]-4:C[6]-4:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2H)	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H)	N[6](C[3,6]C[6,6a]C[3,6]C[3])(C[6]C[6]HH)2(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2H){2|C<3>,3|C<4>,7|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,3|H<1>}	N[6](C[3,6]C[6,6a]C[3,6]C[3])(C[6]C[6]HH)2(H){1|C<4>,1|O<2>,2|C<3>,2|F<1>,5|H<1>}	114.6670	0.000	1	114.6670	0.000	1	114.6670	0.000	1	114.6670	0.000	1	115.3330	0.887	2	114.8765	4.016	8
486	486	854	0:SP3_SP3_SP3	C[3,6]	C[3,6]	N[6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3]-4:C[6]-4:N[6]-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[6]-4:C[6]-4:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(C[6]C[6]HH)(N[6]C[6]2H)	C[3,6](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H)	N[6](C[3,6]C[3,6]C[3]C[6])(C[6]C[6]HH)2(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(C[6]C[6]HH)(N[6]C[6]2H){3|C<4>,8|H<1>}	C[3,6](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H){3|C<4>,5|H<1>}	N[6](C[3,6]C[3,6]C[3]C[6])(C[6]C[6]HH)2(H){1|O<2>,2|C<4>,2|F<1>,7|H<1>}	115.9990	0.000	1	115.9990	0.000	1	115.9990	0.000	1	115.9990	0.000	1	115.3330	0.887	2	114.8765	4.016	8
486	486	854	0:SP3_SP3_SP3	C[3,6]	C[3]	N[6]	3:4:4:4:	4:4:1:1:	4:4:4:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:N[6]-4:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[3,6]-4:C[6]-4:C[6]-4:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2H)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	N[6](C[3,6]C[6,6a]C[3,6]C[3])(C[6]C[6]HH)2(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2H){2|C<3>,3|C<4>,7|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{2|C<3>,3|C<4>,3|H<1>}	N[6](C[3,6]C[6,6a]C[3,6]C[3])(C[6]C[6]HH)2(H){1|C<4>,1|O<2>,2|C<3>,2|F<1>,5|H<1>}	118.0760	0.000	1	118.0760	0.000	1	118.0760	0.000	1	118.0760	0.000	1	117.5430	0.568	2	114.8765	4.016	8
486	486	854	0:SP3_SP3_SP3	C[3,6]	C[3]	N[6]	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[3,6]-4:C[3]-4:C[6]-4:N[6]-4:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[3,6]-4:C[6]-4:C[6]-4:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(C[6]C[6]HH)(N[6]C[6]2H)	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	N[6](C[3,6]C[3,6]C[3]C[6])(C[6]C[6]HH)2(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(C[6]C[6]HH)(N[6]C[6]2H){3|C<4>,8|H<1>}	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{4|C<4>,5|H<1>}	N[6](C[3,6]C[3,6]C[3]C[6])(C[6]C[6]HH)2(H){1|O<2>,2|C<4>,2|F<1>,7|H<1>}	117.0100	0.000	1	117.0100	0.000	1	117.0100	0.000	1	117.0100	0.000	1	117.5430	0.568	2	114.8765	4.016	8
486	486	854	0:SP3_SP3_SP3	C[3]	C[3]	N[6]	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:N[6]-4:C-4:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:C[6]-4:C[6]-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(N[6]C[6]2H)(CCHH)	C[3](C[3]C[3]N[6]C)(C[3]C[3]CH)(F)2	N[6](C[3]C[3]2C)(C[6]C[6]HH)2(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(N[6]C[6]2H)(CCHH){2|C<4>,4|H<1>}	C[3](C[3]C[3]N[6]C)(C[3]C[3]CH)(F)2{1|H<1>,2|C<4>}	N[6](C[3]C[3]2C)(C[6]C[6]HH)2(H){1|C<4>,1|O<2>,2|F<1>,5|H<1>}	112.9015	1.080	2	112.9015	1.166	2	112.9015	1.166	2	112.9015	1.166	2	113.3150	0.754	4	114.8765	4.016	8
486	486	854	0:SP3_SP3_SP3	C[3]	C[3]	N[6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:N[6]-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6]-4:C[6]-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(N[6]C[6]2H)(CCHH)	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H)	N[6](C[3]C[3]2C)(C[6]C[6]HH)2(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(N[6]C[6]2H)(CCHH){2|C<4>,4|H<1>}	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H){1|H<1>,2|C<4>}	N[6](C[3]C[3]2C)(C[6]C[6]HH)2(H){1|C<4>,1|O<2>,2|F<1>,5|H<1>}	113.7285	0.643	2	113.7285	0.413	2	113.7285	0.413	2	113.7285	0.413	2	113.3150	0.754	4	114.8765	4.016	8
486	486	856	0:SP3_SP2_SP3	C[3,4,6]	C[3,4,6]	N[6]	4:4:4:3:	4:4:4:1:	4:4:3:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:N[6]-3:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[6]-4:C-3:	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]H)(C[4,6,6]C[4,6,6]C[6,6]H)(C[3,6]C[3,4,6]C[6]O)(N[6]C[6]C)	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]N[6])(C[4,6,6]C[4,6,6]C[6]N[6])(C[3,6]C[3,4,6]C[6]O)(H)	N[6](C[3,4,6]C[3,4,6]C[4,6,6]C[3,6])(C[6]C[6,6]HH)(COO)	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]H)(C[4,6,6]C[4,6,6]C[6,6]H)(C[3,6]C[3,4,6]C[6]O)(N[6]C[6]C){1|N<3>,3|C<4>,6|H<1>}	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]N[6])(C[4,6,6]C[4,6,6]C[6]N[6])(C[3,6]C[3,4,6]C[6]O)(H){2|C<3>,4|C<4>,5|H<1>}	N[6](C[3,4,6]C[3,4,6]C[4,6,6]C[3,6])(C[6]C[6,6]HH)(COO){1|O<2>,3|H<1>,4|C<4>}	125.9270	0.000	1	125.9270	0.000	1	125.9270	0.000	1	125.9270	0.000	1	125.9270	0.000	1	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,4,6]	C[3,6]	N[6]	4:4:4:3:	4:4:4:2:	4:4:3:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:N[6]-3:	C[3,4,6]-4:C[3,4,6]-4:C[6]-4:O-2:	C[3,4,6]-4:C[6]-4:C-3:	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]H)(C[4,6,6]C[4,6,6]C[6,6]H)(C[3,6]C[3,4,6]C[6]O)(N[6]C[6]C)	C[3,6](C[3,4,6]C[3,4,6]C[4,6,6]N[6])(C[3,4,6]C[3,4,6]C[4,6,6]H)(C[6]C[6]HH)(OH)	N[6](C[3,4,6]C[3,4,6]C[4,6,6]C[3,6])(C[6]C[6,6]HH)(COO)	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]H)(C[4,6,6]C[4,6,6]C[6,6]H)(C[3,6]C[3,4,6]C[6]O)(N[6]C[6]C){1|N<3>,3|C<4>,6|H<1>}	C[3,6](C[3,4,6]C[3,4,6]C[4,6,6]N[6])(C[3,4,6]C[3,4,6]C[4,6,6]H)(C[6]C[6]HH)(OH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	N[6](C[3,4,6]C[3,4,6]C[4,6,6]C[3,6])(C[6]C[6,6]HH)(COO){1|O<2>,3|H<1>,4|C<4>}	128.1670	0.000	1	128.1670	0.000	1	128.1670	0.000	1	128.1670	0.000	1	128.1670	0.000	1	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3,5,6]	N[6]	4:4:3:3:	4:4:4:1:	4:3:3:	C[3,5,6]-4:C[3,5,6]-4:N[6]-3:N[6]-3:	C[3,5,6]-4:C[5,5,6]-4:C[3,6]-4:H-1:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](C[3,5,6]C[3,5,6]C[5,5,6]H)2(N[6]C[6a]C[6])2	C[3,5,6](C[3,5,6]C[5,5,6]C[3,6]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3,6]C[3,5,6]N[6]2)(H)	N[6](C[3,6]C[3,5,6]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](C[3,5,6]C[3,5,6]C[5,5,6]H)2(N[6]C[6a]C[6])2{2|H<1>,2|O<1>,4|C<3>,4|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3,6]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3,6]C[3,5,6]N[6]2)(H){1|C<4>,4|C<3>,5|H<1>}	N[6](C[3,6]C[3,5,6]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){2|H<1>,4|C<3>,6|C<4>}	119.2897	9.111	8	119.2897	83.004	8	119.2897	83.004	8	119.2897	83.004	8	119.2897	83.004	8	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	3:3:4:4:	4:4:2:1:	4:3:3:	N[6]-3:N[6]-3:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:C-2:H-1:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]CH)2	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]CH)2{1|C<4>,2|O<1>,4|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H){4|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){2|C<2>,2|H<1>,4|C<3>,4|C<4>}	118.2662	5.559	4	118.2662	30.901	4	118.2662	30.901	4	118.2662	30.901	4	119.1996	9.238	33	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:3:3:2:	4:3:2:1:	4:3:3:	C[3]-4:N[6]-3:N[6]-3:O[3]-2:	C[3,6]-4:C[6a]-3:O[3]-2:H-1:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](C[3]C[6a]O[3]H)(N[6]C[6a]C[6])2(O[3]C[3])	C[3](C[3,6]N[6]2O[3])(C[6a]C[6a]2)(O[3]C[3,6])(H)	N[6](C[3,6]C[3]N[6]O[3])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](C[3]C[6a]O[3]H)(N[6]C[6a]C[6])2(O[3]C[3]){1|C<4>,2|O<1>,6|C<3>}	C[3](C[3,6]N[6]2O[3])(C[6a]C[6a]2)(O[3]C[3,6])(H){2|H<1>,6|C<3>}	N[6](C[3,6]C[3]N[6]O[3])(C[6a]C[6a]2)(C[6]C[6]O){1|H<1>,4|C<4>,5|C<3>}	121.1505	4.213	4	121.1505	17.751	4	121.1505	17.751	4	121.1505	17.751	4	119.1996	9.238	33	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:3:3:2:	4:3:2:1:	4:3:4:	C[3]-4:C[6]-3:N[6]-3:O[3]-2:	C[3,6]-4:C[6a]-3:O[3]-2:H-1:	C[3,6]-4:C[6]-3:C-4:	C[3,6](C[3]C[6a]O[3]H)(C[6]N[6]O)(N[6]C[6]C)(O[3]C[3])	C[3](C[3,6]C[6]N[6]O[3])(C[6a]C[6a]2)(O[3]C[3,6])(H)	N[6](C[3,6]C[3]C[6]O[3])(C[6]C[3,6]O)(CH3)	C[3,6](C[3]C[6a]O[3]H)(C[6]N[6]O)(N[6]C[6]C)(O[3]C[3]){1|O<1>,2|C<3>,2|C<4>}	C[3](C[3,6]C[6]N[6]O[3])(C[6a]C[6a]2)(O[3]C[3,6])(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[6](C[3,6]C[3]C[6]O[3])(C[6]C[3,6]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	119.5250	0.309	3	119.5250	0.095	3	119.5250	0.095	3	119.5250	0.095	3	119.1996	9.238	33	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:3:3:4:	4:4:1:1:	4:3:3:	C[3]-4:N[6]-3:N[6]-3:C[3]-4:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](C[3]C[6a]C[3]H)(N[6]C[6a]C[6])2(C[3]C[3]HH)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(H)2	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](C[3]C[6a]C[3]H)(N[6]C[6a]C[6])2(C[3]C[3]HH){1|C<4>,2|O<1>,6|C<3>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(H)2{6|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){3|H<1>,4|C<4>,5|C<3>}	118.7975	0.892	2	118.7975	0.795	2	118.7975	0.795	2	118.7975	0.795	2	119.1996	9.238	33	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:3:3:4:	4:4:3:1:	4:3:3:	C[3]-4:N[6]-3:N[6]-3:C[3]-4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](C[3]C[6a]C[3]H)(N[6]C[6a]C[6])2(C[3]C[3]HH)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](C[3]C[6a]C[3]H)(N[6]C[6a]C[6])2(C[3]C[3]HH){1|C<4>,2|O<1>,6|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){3|H<1>,4|C<4>,5|C<3>}	119.6910	4.920	2	119.6910	24.207	2	119.6910	24.207	2	119.6910	24.207	2	119.1996	9.238	33	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:3:4:1:	4:4:4:3:	4:3:4:	C[3,6]-4:N[6]-3:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[3,6]-4:C[6a]-3:C[6]-4:	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO)	N[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]N[6]CC)	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H){1|C<4>,1|N<2>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO){1|C<4>,1|N<2>,2|C<3>}	N[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]N[6]CC){1|C<4>,3|H<1>,4|C<3>}	121.3510	0.000	1	121.3510	0.000	1	121.3510	0.000	1	121.3510	0.000	1	119.1996	9.238	33	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:4:3:1:	4:4:3:4:	4:3:1:	C[3,6]-4:C[3]-4:N[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-4:	C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]C)(N[6]C[6]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]N[6]H)(C[6a]C[6a]2)(CH3)	N[6](C[3,6]C[3,6]C[3]H)(C[6]C[6,6a]O)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]C)(N[6]C[6]H)(H){1|O<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]N[6]H)(C[6a]C[6a]2)(CH3){3|H<1>,5|C<3>}	N[6](C[3,6]C[3,6]C[3]H)(C[6]C[6,6a]O)(H){1|C<4>,1|H<1>,3|C<3>}	120.8260	0.000	1	120.8260	0.000	1	120.8260	0.000	1	120.8260	0.000	1	119.1996	9.238	33	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:4:3:2:	4:4:1:1:	4:2:3:	C[3,6]-4:C[3]-4:N[6]-3:O-2:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:N[6]-2:C-3:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]O)(H)2	N[6](C[3,6]C[3,6]C[3]O)(N[6]C[6])(CC[6a]O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi){1|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]O)(H)2{1|N<2>,2|C<3>,2|H<1>}	N[6](C[3,6]C[3,6]C[3]O)(N[6]C[6])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	117.2650	0.000	1	117.2650	0.000	1	117.2650	0.000	1	117.2650	0.000	1	119.1996	9.238	33	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:4:3:3:	4:4:1:1:	3:4:4:	C[3,6]-4:C[3]-4:N[6]-3:C-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[6,6a]-3:C[3,6]-4:S-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]C)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(SC[6a]OO)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO){1|H<1>,1|O<2>,2|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]C)(H)2{1|H<1>,1|O<2>,1|S<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	121.6930	0.000	1	121.6930	0.000	1	121.6930	0.000	1	121.6930	0.000	1	119.1996	9.238	33	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:4:3:3:	4:4:1:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6a]-3:N[6]-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(N[6]C[6]H)	C[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[6,6a]C[3,6]H)(H)2	N[6](C[3,6]C[3,6]C[6a]C[3])(C[6]C[6,6a]O)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(N[6]C[6]H){1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[6,6a]C[3,6]H)(H)2{1|H<1>,5|C<3>}	N[6](C[3,6]C[3,6]C[6a]C[3])(C[6]C[6,6a]O)(H){3|H<1>,4|C<3>}	116.5793	0.398	4	116.5793	0.158	4	116.5793	0.158	4	116.5793	0.158	4	119.1996	9.238	33	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:4:3:3:	4:4:1:1:	4:3:4:	C[3]-4:C[3]-4:C[6]-3:N[6]-3:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[6]-3:C-4:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]O)(N[6]C[6]C)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H)(H)2	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC[6a]HH)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]O)(N[6]C[6]C){1|O<1>,2|C<3>,2|C<4>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H)(H)2{1|C<4>,1|N<3>,1|O<1>,3|C<3>}	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC[6a]HH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	119.9310	0.000	1	119.9310	0.000	1	119.9310	0.000	1	119.9310	0.000	1	119.1996	9.238	33	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:4:3:3:	4:4:3:1:	4:3:3:	C[3]-4:C[3]-4:N[6]-3:N[6]-3:	C[3]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6](C[3]C[6a]C[3]H)2(N[6]C[6a]C[6])2	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(C[6a]C[6a]2)(H)	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](C[3]C[6a]C[3]H)2(N[6]C[6a]C[6])2{1|C<4>,2|O<1>,8|C<3>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(C[6a]C[6a]2)(H){2|H<1>,8|C<3>}	N[6](C[3,6]C[3]2N[6])(C[6a]C[6a]2)(C[6]C[6]O){2|H<1>,4|C<4>,6|C<3>}	119.4204	2.830	8	119.4204	8.006	8	119.4204	8.006	8	119.4204	8.006	8	119.1996	9.238	33	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:4:3:3:	4:4:3:1:	4:3:4:	C[3]-4:C[3]-4:C[6]-3:N[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3,6]-4:C[6]-3:C-4:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]O)(N[6]C[6]C)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC[6a]HH)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]O)(N[6]C[6]C){1|O<1>,2|C<3>,2|C<4>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC[6a]HH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	117.6210	0.000	1	117.6210	0.000	1	117.6210	0.000	1	117.6210	0.000	1	119.1996	9.238	33	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3]	C[3]	N[6]	3:4:4:1:	4:4:1:1:	3:3:4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[5,6]-3:C[6,6]-3:C[3]-4:	C[3](N[6]C[5,6]C[6,6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	N[6](C[5,6]C[5,6a]C[5,6])(C[6,6]C[6,6]C[6])(C[3]C[3]2H)	C[3](N[6]C[5,6]C[6,6])(C[3]C[3]HH)2(H){1|C<4>,3|C<3>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	N[6](C[5,6]C[5,6a]C[5,6])(C[6,6]C[6,6]C[6])(C[3]C[3]2H){2|C<4>,4|C<3>,6|H<1>}	117.6730	0.470	4	117.6730	0.221	4	117.6730	0.221	4	118.2793	1.085	12	118.7369	1.125	44	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3]	C[3]	N[6]	3:4:4:1:	4:4:1:1:	3:3:4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6,6]-3:C[6,6]-3:C[3]-4:	C[3](N[6]C[6,6]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	N[6](C[6,6]C[6,6]C[6])2(C[3]C[3]2H)	C[3](N[6]C[6,6]2)(C[3]C[3]HH)2(H){2|C<3>,2|C<4>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	N[6](C[6,6]C[6,6]C[6])2(C[3]C[3]2H){2|C<3>,3|C<4>,8|H<1>}	117.6852	0.479	4	117.6852	0.230	4	117.6852	0.230	4	118.2793	1.085	12	118.7369	1.125	44	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3]	C[3]	N[6]	3:4:4:1:	4:4:1:1:	3:3:4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C[3]-4:	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]H)(C[3]C[3]2H)	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]H)(C[3]C[3]2H){4|C<3>,5|H<1>}	119.4795	0.805	4	119.4795	0.648	4	119.4795	0.648	4	118.2793	1.085	12	118.7369	1.125	44	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3]	C[3]	N[6]	3:4:4:1:	4:4:1:1:	3:4:3:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[3]-4:C[6]-3:	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]2H)(C[6]C[6]H)	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]2H)(C[6]C[6]H){1|F<1>,4|C<3>,4|H<1>}	117.9772	0.540	4	118.8037	1.113	22	118.8037	1.113	22	118.8037	1.113	22	118.7369	1.125	44	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3]	C[3]	N[6]	3:4:4:1:	4:4:1:1:	3:4:3:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[3]-4:C[6]-3:	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]2H)(C[6]C[6]H)	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]2H)(C[6]C[6]H){4|C<3>,5|H<1>}	118.9873	1.062	18	118.8037	1.113	22	118.8037	1.113	22	118.8037	1.113	22	118.7369	1.125	44	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3]	C[3]	N[6]	3:4:4:1:	4:4:1:1:	3:4:4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[6,6]-4:C[3]-4:	C[3](N[6]C[6,6a]C[6,6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6]N[6]2)(C[3]C[3]2H)	C[3](N[6]C[6,6a]C[6,6])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>,2|N<3>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6]N[6]2)(C[3]C[3]2H){1|O<1>,5|C<3>,6|H<1>}	119.0120	1.037	2	119.0120	1.075	2	119.0120	1.075	2	119.0120	1.075	2	118.7369	1.125	44	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3]	C[3]	N[6]	4:4:3:1:	4:4:1:1:	4:3:3:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6]-3:C[6]-3:	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	N[6](C[3]C[3]2H)(C[6]C[6]C)2	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H){1|C<4>,3|C<3>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	N[6](C[3]C[3]2H)(C[6]C[6]C)2{1|C<3>,1|O<2>,5|H<1>}	118.8172	0.624	6	118.8172	0.389	6	118.8172	0.389	6	118.8172	0.389	6	118.7369	1.125	44	119.1543	12.326	87
486	486	856	0:SP3_SP2_SP3	C[3]	C[3]	N[6]	4:4:3:1:	4:4:1:1:	4:4:3:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[6]-3:	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	N[6](C[6]C[6,6a]HH)(C[3]C[3]2H)(C[6]N[6]C)	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H){1|N<3>,2|C<3>,2|H<1>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	N[6](C[6]C[6,6a]HH)(C[3]C[3]2H)(C[6]N[6]C){2|C<3>,5|H<1>}	120.2325	1.668	2	120.2325	2.782	2	120.2325	2.782	2	120.2325	2.782	2	118.7369	1.125	44	119.1543	12.326	87
486	486	856	0:SP3_SP3_SP3	C[3,6]	C[3,6]	N[6]	3:4:4:3:	4:4:4:1:	4:4:4:	C[6,6a]-3:C[3,6]-4:C[3]-4:N[6]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[6]-4:C[6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(N[6]C[6]2)	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H)	N[6](C[3,6]C[6,6a]C[3,6]C[3])(C[6]C[6]HH)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(N[6]C[6]2){2|C<3>,3|C<4>,7|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	N[6](C[3,6]C[6,6a]C[3,6]C[3])(C[6]C[6]HH)2{2|Cl<1>,1|C<4>,1|O<2>,2|C<3>,5|H<1>}	114.9030	0.000	1	114.9030	0.000	1	113.9010	2.008	2	113.9010	2.008	2	114.9532	3.105	4	116.7891	6.000	20
486	486	856	0:SP3_SP3_SP3	C[3,6]	C[3,6]	N[6]	3:4:4:3:	4:4:4:1:	4:4:4:	C[6,6a]-3:C[3,6]-4:C[3]-4:N[6]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[6]-4:C[6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2)	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H)	N[6](C[3,6]C[6,6a]C[3,6]C[3])(C[6]C[6]HH)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2){2|C<3>,3|C<4>,7|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	N[6](C[3,6]C[6,6a]C[3,6]C[3])(C[6]C[6]HH)2{1|C<4>,1|O<2>,2|C<3>,2|F<1>,5|H<1>}	112.8990	0.000	1	112.8990	0.000	1	113.9010	2.008	2	113.9010	2.008	2	114.9532	3.105	4	116.7891	6.000	20
486	486	856	0:SP3_SP3_SP3	C[3,6]	C[3,6]	N[6]	4:4:4:3:	3:4:4:1:	4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:N[6]-3:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[6]-4:C[6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(N[6]C[6]2)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N[6])(C[3]C[3,6]Cl2)(H)	N[6](C[3,6]C[3,6]C[3]C[6])(C[6]C[6]HH)2	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(N[6]C[6]2){2|C<3>,2|C<4>,6|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N[6])(C[3]C[3,6]Cl2)(H){2|C<3>,3|C<4>,3|H<1>}	N[6](C[3,6]C[3,6]C[3]C[6])(C[6]C[6]HH)2{2|Cl<1>,1|C<3>,1|C<4>,1|O<2>,7|H<1>}	116.0055	1.696	2	116.0055	2.878	2	116.0055	2.878	2	116.0055	2.878	2	114.9532	3.105	4	116.7891	6.000	20
486	486	856	0:SP3_SP3_SP3	C[3,6]	C[3]	N[6]	3:4:4:3:	4:4:1:1:	4:4:4:	C[6,6a]-3:C[3,6]-4:C[3]-4:N[6]-3:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[6]-4:C[6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(N[6]C[6]2)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(Cl)2	N[6](C[3,6]C[6,6a]C[3,6]C[3])(C[6]C[6]HH)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(N[6]C[6]2){2|C<3>,3|C<4>,7|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(Cl)2{2|C<3>,2|H<1>,3|C<4>}	N[6](C[3,6]C[6,6a]C[3,6]C[3])(C[6]C[6]HH)2{2|Cl<1>,1|C<4>,1|O<2>,2|C<3>,5|H<1>}	116.5110	0.000	1	116.5110	0.000	1	116.5110	0.000	1	115.9800	0.564	2	115.6140	1.857	6	116.7891	6.000	20
486	486	856	0:SP3_SP3_SP3	C[3,6]	C[3]	N[6]	3:4:4:3:	4:4:1:1:	4:4:4:	C[6,6a]-3:C[3,6]-4:C[3]-4:N[6]-3:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[3,6]-4:C[6]-4:C[6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	N[6](C[3,6]C[6,6a]C[3,6]C[3])(C[6]C[6]HH)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2){2|C<3>,3|C<4>,7|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{2|C<3>,2|H<1>,3|C<4>}	N[6](C[3,6]C[6,6a]C[3,6]C[3])(C[6]C[6]HH)2{1|C<4>,1|O<2>,2|C<3>,2|F<1>,5|H<1>}	115.4490	0.000	1	115.4490	0.000	1	115.4490	0.000	1	115.9800	0.564	2	115.6140	1.857	6	116.7891	6.000	20
486	486	856	0:SP3_SP3_SP3	C[3,6]	C[3]	N[6]	4:3:4:1:	4:4:4:3:	4:3:4:	C[3,6]-4:N[6]-3:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[3,6]-4:C[6a]-3:C[6]-4:	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO)	N[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]N[6]CC)	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H){1|C<4>,1|N<2>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO){1|C<4>,1|N<2>,2|C<3>}	N[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]N[6]CC){1|C<4>,3|H<1>,4|C<3>}	116.8260	0.000	1	116.8260	0.000	1	116.8260	0.000	1	116.8260	0.000	1	115.6140	1.857	6	116.7891	6.000	20
486	486	856	0:SP3_SP3_SP3	C[3,6]	C[3]	N[6]	4:4:3:3:	4:4:1:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6a]-3:N[6]-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(N[6]C[6]H)	C[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[6,6a]C[3,6]H)(H)2	N[6](C[3,6]C[3,6]C[6a]C[3])(C[6]C[6,6a]O)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(N[6]C[6]H){1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[6,6a]C[3,6]H)(H)2{1|H<1>,5|C<3>}	N[6](C[3,6]C[3,6]C[6a]C[3])(C[6]C[6,6a]O)(H){3|H<1>,4|C<3>}	116.8940	0.000	1	116.8940	0.000	1	116.8940	0.000	1	116.8940	0.000	1	115.6140	1.857	6	116.7891	6.000	20
486	486	856	0:SP3_SP3_SP3	C[3,6]	C[3]	N[6]	4:4:4:3:	4:4:1:1:	4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:N[6]-3:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[6]-4:C[6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(N[6]C[6]2)	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[6,6a]C[3,6]H)(Cl)2	N[6](C[3,6]C[3,6]C[3]C[6])(C[6]C[6]HH)2	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(N[6]C[6]2){2|C<3>,2|C<4>,6|H<1>}	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[6,6a]C[3,6]H)(Cl)2{2|C<3>,2|H<1>,3|C<4>}	N[6](C[3,6]C[3,6]C[3]C[6])(C[6]C[6]HH)2{2|Cl<1>,1|C<3>,1|C<4>,1|O<2>,7|H<1>}	114.0020	0.387	2	114.0020	0.150	2	114.0020	0.150	2	114.0020	0.150	2	115.6140	1.857	6	116.7891	6.000	20
486	486	856	0:SP3_SP3_SP3	C[3]	C[3]	N[6]	4:4:3:1:	4:3:3:4:	4:4:4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[6]-4:C[6]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H)	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)2(C[3]C[3]CH)	N[6](C[3]C[3]2H)(C[6]C[6]HH)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H){2|C<4>,4|C<3>,4|H<1>}	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)2(C[3]C[3]CH){1|Br<1>,2|C<4>,3|H<1>,4|C<3>}	N[6](C[3]C[3]2H)(C[6]C[6]HH)2{1|O<2>,3|C<3>,5|H<1>}	124.6790	0.000	1	124.6790	0.000	1	124.6790	0.000	1	124.6790	0.000	1	118.2285	5.878	10	116.7891	6.000	20
486	486	856	0:SP3_SP3_SP3	C[3]	C[3]	N[6]	4:4:3:1:	4:3:4:1:	4:4:4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6]-4:C[6]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H)	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	N[6](C[3]C[3]2H)(C[6]C[6]HH)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H){2|C<3>,2|C<4>,4|H<1>}	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|C<4>,2|H<1>}	N[6](C[3]C[3]2H)(C[6]C[6]HH)2{1|C<3>,1|O<2>,7|H<1>}	118.0780	0.000	1	118.0780	0.000	1	118.0780	0.000	1	118.0780	0.000	1	118.2285	5.878	10	116.7891	6.000	20
486	486	856	0:SP3_SP3_SP3	C[3]	C[3]	N[6]	4:4:3:1:	4:4:1:1:	4:4:4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6]-4:C[6]-4:	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	N[6](C[3]C[3]2H)(C[6]N[6]HH)2	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H){2|N<3>,4|H<1>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<4>}	N[6](C[3]C[3]2H)(C[6]N[6]HH)2{3|C<4>,4|H<1>}	117.1430	0.782	6	117.1430	0.611	6	117.2061	0.537	7	117.2061	0.537	7	118.2285	5.878	10	116.7891	6.000	20
486	486	856	0:SP3_SP3_SP3	C[3]	C[3]	N[6]	4:4:3:1:	4:4:1:1:	4:4:4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6]-4:C[6]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)2	N[6](C[3]C[3]2H)(C[6]C[6]HH)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H){2|C<3>,2|C<4>,4|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)2{2|C<3>,2|C<4>}	N[6](C[3]C[3]2H)(C[6]C[6]HH)2{1|C<3>,1|O<2>,7|H<1>}	117.5850	0.000	1	117.5850	0.000	1	117.2061	0.537	7	117.2061	0.537	7	118.2285	5.878	10	116.7891	6.000	20
486	486	856	0:SP3_SP3_SP3	C[3]	C[3]	N[6]	4:4:3:1:	4:4:3:1:	4:4:4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6]-4:C[6]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H)	N[6](C[3]C[3]2H)(C[6]C[6]HH)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H){2|C<4>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H){2|C<4>,4|C<3>}	N[6](C[3]C[3]2H)(C[6]C[6]HH)2{1|O<2>,3|C<3>,5|H<1>}	119.0850	0.000	1	119.0850	0.000	1	119.0850	0.000	1	119.0850	0.000	1	118.2285	5.878	10	116.7891	6.000	20
486	486	856	6:SP3_SP2_SP3	C[3,6,6]	C[3,6]	N[6,6]	4:3:2:3:	4:4:2:3:	4:3:3:	C[3,6]-4:N[6,6]-3:O[3]-2:C[6]-3:	C[3,6,6]-4:C[6]-4:O[3]-2:C[6a]-3:	C[3,6,6]-4:C[6,6a]-3:C[6]-3:	C[3,6,6](C[3,6]C[6a]C[6]O[3])(N[6,6]C[6,6a]C[6])(O[3]C[3,6])(C[6]N[6]O)	C[3,6](C[3,6,6]N[6,6]C[6]O[3])(C[6]C[6,6a]HO)(O[3]C[3,6,6])(C[6a]C[6a]2)	N[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)	C[3,6,6](C[3,6]C[6a]C[6]O[3])(N[6,6]C[6,6a]C[6])(O[3]C[3,6])(C[6]N[6]O){1|H<1>,1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[3,6](C[3,6,6]N[6,6]C[6]O[3])(C[6]C[6,6a]HO)(O[3]C[3,6,6])(C[6a]C[6a]2){1|C<4>,1|H<1>,1|N<3>,1|O<1>,5|C<3>}	N[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	117.8530	0.000	1	118.1823	0.082	3	118.1823	0.082	3	118.1823	0.082	3	118.1823	0.082	3	115.9240	4.630	12
486	486	856	6:SP3_SP2_SP3	C[3,6,6]	C[3,6]	N[6,6]	4:3:2:3:	4:4:2:3:	4:3:3:	C[3,6]-4:N[6,6]-3:O[3]-2:C[6]-3:	C[3,6,6]-4:C[6]-4:O[3]-2:C[6a]-3:	C[3,6,6]-4:C[6,6a]-3:C[6]-3:	C[3,6,6](C[3,6]C[6a]C[6]O[3])(N[6,6]C[6,6a]C[6])(O[3]C[3,6])(C[6]N[6]O)	C[3,6](C[3,6,6]N[6,6]C[6]O[3])(C[6]C[6,6a]HO)(O[3]C[3,6,6])(C[6a]C[6a]2)	N[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)	C[3,6,6](C[3,6]C[6a]C[6]O[3])(N[6,6]C[6,6a]C[6])(O[3]C[3,6])(C[6]N[6]O){1|H<1>,1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[3,6](C[3,6,6]N[6,6]C[6]O[3])(C[6]C[6,6a]HO)(O[3]C[3,6,6])(C[6a]C[6a]2){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	N[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	118.3470	0.018	2	118.1823	0.082	3	118.1823	0.082	3	118.1823	0.082	3	118.1823	0.082	3	115.9240	4.630	12
486	486	856	6:SP3_SP2_SP3	C[3,6]	C[3,6]	N[6]	4:3:2:3:	4:4:2:1:	4:3:4:	C[3,6]-4:C[6a]-3:O[3]-2:N[6]-3:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:S-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6a]C[6a]2)(O[3]C[3,6])(N[6]C[6]S)	C[3,6](C[3,6]C[6a]N[6]O[3])(C[6]C[6]CH)(O[3]C[3,6])(H)	N[6](C[3,6]C[3,6]C[6a]O[3])(C[6]C[6]O)(SC[6a]OO)	C[3,6](C[3,6]C[6]O[3]H)(C[6a]C[6a]2)(O[3]C[3,6])(N[6]C[6]S){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[3,6](C[3,6]C[6a]N[6]O[3])(C[6]C[6]CH)(O[3]C[3,6])(H){1|H<1>,1|S<4>,4|C<3>}	N[6](C[3,6]C[3,6]C[6a]O[3])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	114.8300	0.000	1	114.8300	0.000	1	114.8300	0.000	1	114.8300	0.000	1	115.1712	3.796	9	115.9240	4.630	12
486	486	856	6:SP3_SP2_SP3	C[3,6]	C[3,6]	N[6]	4:3:4:1:	4:3:4:1:	4:3:4:	C[3,6]-4:N[6]-3:C[3]-4:H-1:	C[3,6]-4:C[6]-3:C[3]-4:H-1:	C[3,6]-4:C[6a]-3:C[6]-4:	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H)	N[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]N[6]CC)	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H){1|C<4>,1|N<2>,4|C<3>}	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H){1|C<4>,3|C<3>}	N[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]N[6]CC){1|C<4>,3|H<1>,4|C<3>}	116.9290	0.000	1	116.9290	0.000	1	116.9290	0.000	1	116.9290	0.000	1	115.1712	3.796	9	115.9240	4.630	12
486	486	856	6:SP3_SP2_SP3	C[3,6]	C[3,6]	N[6]	4:4:3:1:	3:4:4:1:	4:3:1:	C[3,6]-4:C[3]-4:N[6]-3:H-1:	C[6,6a]-3:C[3]-4:C[3,6]-4:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]C)(N[6]C[6]H)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]C)(C[3,6]C[3]N[6]H)(H)	N[6](C[3,6]C[3,6]C[3]H)(C[6]C[6,6a]O)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]C)(N[6]C[6]H)(H){1|O<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]C)(C[3,6]C[3]N[6]H)(H){2|H<1>,5|C<3>}	N[6](C[3,6]C[3,6]C[3]H)(C[6]C[6,6a]O)(H){1|C<4>,1|H<1>,3|C<3>}	117.9550	0.000	1	117.9550	0.000	1	117.9550	0.000	1	117.9550	0.000	1	115.1712	3.796	9	115.9240	4.630	12
486	486	856	6:SP3_SP2_SP3	C[3,6]	C[3,6]	N[6]	4:4:3:2:	4:4:4:3:	4:2:3:	C[3,6]-4:C[3]-4:N[6]-3:O-2:	C[3,6]-4:C[3]-4:C[6]-4:C-3:	C[3,6]-4:N[6]-2:C-3:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi)	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO)	N[6](C[3,6]C[3,6]C[3]O)(N[6]C[6])(CC[6a]O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi){1|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO){1|N<2>,2|C<3>}	N[6](C[3,6]C[3,6]C[3]O)(N[6]C[6])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	110.7680	0.000	1	110.7680	0.000	1	110.7680	0.000	1	110.7680	0.000	1	115.1712	3.796	9	115.9240	4.630	12
486	486	856	6:SP3_SP2_SP3	C[3,6]	C[3,6]	N[6]	4:4:3:3:	4:3:4:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6a]-3:N[6]-3:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(N[6]C[6]H)	C[3,6](C[3,6]C[6a]C[3]N[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)(H)	N[6](C[3,6]C[3,6]C[6a]C[3])(C[6]C[6,6a]O)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(N[6]C[6]H){1|O<1>,2|H<1>,4|C<3>}	C[3,6](C[3,6]C[6a]C[3]N[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)(H){2|H<1>,5|C<3>}	N[6](C[3,6]C[3,6]C[6a]C[3])(C[6]C[6,6a]O)(H){3|H<1>,4|C<3>}	115.2302	0.060	4	115.2302	0.004	4	115.2302	0.004	4	115.2302	0.004	4	115.1712	3.796	9	115.9240	4.630	12
486	486	856	6:SP3_SP2_SP3	C[3,6]	C[3,6]	N[6]	4:4:3:3:	4:4:4:3:	3:4:4:	C[3,6]-4:C[3]-4:N[6]-3:C-3:	C[3,6]-4:C[6]-4:C[3]-4:C-3:	C[6,6a]-3:C[3,6]-4:S-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO)	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O)	N[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(SC[6a]OO)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO){1|H<1>,1|O<2>,2|C<3>}	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O){1|S<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	115.1380	0.000	1	115.1380	0.000	1	115.1380	0.000	1	115.1380	0.000	1	115.1712	3.796	9	115.9240	4.630	12
486	486	856	6:SP3_SP3_SP3	C[3,6]	C[3,6]	N[6]	4:3:4:1:	4:3:4:1:	4:3:4:	C[3,6]-4:N[6]-3:C[3]-4:H-1:	C[3,6]-4:C[6]-3:C[3]-4:H-1:	C[3,6]-4:C[6a]-3:C[6]-4:	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H)	N[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]N[6]CC)	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H){1|C<4>,1|N<2>,4|C<3>}	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H){1|C<4>,3|C<3>}	N[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]N[6]CC){1|C<4>,3|H<1>,4|C<3>}	116.0510	0.000	1	116.0510	0.000	1	116.0510	0.000	1	116.0510	0.000	1	115.7220	0.216	2	115.7220	0.216	2
486	486	856	6:SP3_SP3_SP3	C[3,6]	C[3,6]	N[6]	4:4:3:3:	4:3:4:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6a]-3:N[6]-3:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(N[6]C[6]H)	C[3,6](C[3,6]C[6a]C[3]N[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)(H)	N[6](C[3,6]C[3,6]C[6a]C[3])(C[6]C[6,6a]O)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(N[6]C[6]H){1|O<1>,2|H<1>,4|C<3>}	C[3,6](C[3,6]C[6a]C[3]N[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)(H){2|H<1>,5|C<3>}	N[6](C[3,6]C[3,6]C[6a]C[3])(C[6]C[6,6a]O)(H){3|H<1>,4|C<3>}	115.3930	0.000	1	115.3930	0.000	1	115.3930	0.000	1	115.3930	0.000	1	115.7220	0.216	2	115.7220	0.216	2
486	486	862	3:SP3_SP3_SPD8	C[3,3,5]	C[3,3,5]	I[5x3,4]	4:4:8:1:	4:4:8:1:	4:4:4:4:4:2:2:1:	C[3,3,5]-4:C[3,3,5]-4:I[5x3,4]-8:C-1:	C[3,3,5]-4:C[3,3,5]-4:I[5x3,4]-8:C-1:	C[3,3,5]-4:C[3,3,5]-4:C[3,3,5]-4:C[3,3,5]-4:C[3,3,5]-4:I[4]-2:I[4]-2:I-1:	C[3,3,5](C[3,3,5]C[3,3,5]I[5x3,4]C)2(I[5x3,4]C[3,3,5]4I[4]2I)(C)	C[3,3,5](C[3,3,5]C[3,3,5]I[5x3,4]C)2(I[5x3,4]C[3,3,5]4I[4]2I)(C)	I[5x3,4](C[3,3,5]C[3,3,5]2C)5(I[4]I[5x3,4])2(I)	C[3,3,5](C[3,3,5]C[3,3,5]I[5x3,4]C)2(I[5x3,4]C[3,3,5]4I[4]2I)(C){1|I<8>,2|C<1>}	C[3,3,5](C[3,3,5]C[3,3,5]I[5x3,4]C)2(I[5x3,4]C[3,3,5]4I[4]2I)(C){1|I<8>,2|C<1>}	I[5x3,4](C[3,3,5]C[3,3,5]2C)5(I[4]I[5x3,4])2(I){1|I<1>,5|C<4>}	70.6878	0.983	10	70.6878	0.966	10	70.6878	0.966	10	70.6878	0.966	10	70.6878	0.966	10	70.6878	0.966	10
486	486	865	3:SP3_SP3_SP3	C[3,3,6]	C[3,5,6]	P[3x3,5]	4:4:4:3:	4:4:3:3:	4:4:4:4:	B[3,3,6]-4:C[3,5,6]-4:P[3x3,5]-4:C[6a]-3:	P[3x3,5]-4:C[3,3,6]-4:C[5,6]-3:C[6a]-3:	B[3,3,6]-4:C[3,3,6]-4:C[3,5,6]-4:C[3,5,6]-4:	C[3,3,6](B[3,3,6]C[3,5,6]P[3x3,5]C[6a])(C[3,5,6]P[3x3,5]C[5,6]C[6a])(P[3x3,5]B[3,3,6]C[3,5,6]2)(C[6a]C[6a]2)	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(C[3,3,6]B[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2)	P[3x3,5](B[3,3,6]C[3,3,6]C[3,5,6]C[6a])(C[3,3,6]B[3,3,6]C[3,5,6]C[6a])(C[3,5,6]B[3,3,6]C[3x6]C[5,6])(C[3,5,6]C[3,3,6]C[5,6]C[6a])	C[3,3,6](B[3,3,6]C[3,5,6]P[3x3,5]C[6a])(C[3,5,6]P[3x3,5]C[5,6]C[6a])(P[3x3,5]B[3,3,6]C[3,5,6]2)(C[6a]C[6a]2){1|C<4>,2|H<1>,8|C<3>}	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(C[3,3,6]B[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2){1|C<4>,2|H<1>,8|C<3>}	P[3x3,5](B[3,3,6]C[3,3,6]C[3,5,6]C[6a])(C[3,3,6]B[3,3,6]C[3,5,6]C[6a])(C[3,5,6]B[3,3,6]C[3x6]C[5,6])(C[3,5,6]C[3,3,6]C[5,6]C[6a]){3|C<4>,8|C<3>}	63.2739	0.000	1	63.2739	0.000	1	63.2739	0.000	1	63.2739	0.000	1	63.2739	0.000	1	65.8635	8.505	4
486	486	865	3:SP3_SP3_SP3	C[3,5,6]	C[3,3,6]	P[3x3,5]	4:4:3:3:	4:4:4:3:	4:4:4:4:	P[3x3,5]-4:C[3,3,6]-4:C[5,6]-3:C[6a]-3:	B[3,3,6]-4:C[3,5,6]-4:P[3x3,5]-4:C[6a]-3:	B[3,3,6]-4:C[3,3,6]-4:C[3,5,6]-4:C[3,5,6]-4:	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(C[3,3,6]B[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2)	C[3,3,6](B[3,3,6]C[3,5,6]P[3x3,5]C[6a])(C[3,5,6]P[3x3,5]C[5,6]C[6a])(P[3x3,5]B[3,3,6]C[3,5,6]2)(C[6a]C[6a]2)	P[3x3,5](B[3,3,6]C[3,3,6]C[3,5,6]C[6a])(C[3,3,6]B[3,3,6]C[3,5,6]C[6a])(C[3,5,6]B[3,3,6]C[3x6]C[5,6])(C[3,5,6]C[3,3,6]C[5,6]C[6a])	C[3,5,6](P[3x3,5]B[3,3,6]C[3,3,6]C[3,5,6])(C[3,3,6]B[3,3,6]P[3x3,5]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2){1|C<4>,2|H<1>,8|C<3>}	C[3,3,6](B[3,3,6]C[3,5,6]P[3x3,5]C[6a])(C[3,5,6]P[3x3,5]C[5,6]C[6a])(P[3x3,5]B[3,3,6]C[3,5,6]2)(C[6a]C[6a]2){1|C<4>,2|H<1>,8|C<3>}	P[3x3,5](B[3,3,6]C[3,3,6]C[3,5,6]C[6a])(C[3,3,6]B[3,3,6]C[3,5,6]C[6a])(C[3,5,6]B[3,3,6]C[3x6]C[5,6])(C[3,5,6]C[3,3,6]C[5,6]C[6a]){3|C<4>,8|C<3>}	69.9770	0.000	1	69.9770	0.000	1	69.9770	0.000	1	69.9770	0.000	1	69.9770	0.000	1	65.8635	8.505	4
486	486	865	3:SP3_SP3_SP3	C[3]	C[3]	P[3]	4:4:4:1:	4:4:4:1:	3:3:4:4:	P[3]-4:C[3]-4:C-4:H-1:	P[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H)	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H)	P[3](C[6a]C[6a]2)2(C[3]C[3]CH)2	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H){4|C<3>}	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H){4|C<3>}	P[3](C[6a]C[6a]2)2(C[3]C[3]CH)2{4|C<3>,4|C<4>}	64.4992	0.000	1	64.4992	0.000	1	65.1016	0.726	2	65.1016	0.726	2	65.1016	0.726	2	65.8635	8.505	4
486	486	865	3:SP3_SP3_SP3	C[3]	C[3]	P[3]	4:4:4:1:	4:4:4:1:	3:3:4:4:	P[3]-4:C[3]-4:C-4:H-1:	P[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H)	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H)	P[3](C[6a]C[6a]2)2(C[3]C[3]CH)2	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H){4|C<3>}	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H){4|C<3>}	P[3](C[6a]C[6a]2)2(C[3]C[3]CH)2{4|C<3>,4|C<4>}	65.7039	0.000	1	65.7039	0.000	1	65.1016	0.726	2	65.1016	0.726	2	65.1016	0.726	2	65.8635	8.505	4
486	486	872	0:SP3_SP3_SP3	C[3,6]	C[3,6]	Si[3,5]	4:3:4:1:	4:3:4:1:	4:3:4:4:	C[3,6]-4:N[3,6]-3:Si[3,5]-4:H-1:	C[3,6]-4:N[3,6]-3:Si[3,5]-4:H-1:	C[3,6]-4:N[3,6]-3:C[5]-4:C[5]-4:	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H)	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H)	Si[3,5](C[3,6]C[3,6]N[3,6]H)(N[3,6]C[6,6a]C[3,6])(C[5]C[5]Si2)2	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H){4|Si<4>,2|C<3>,4|C<4>}	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H){4|Si<4>,2|C<3>,4|C<4>}	Si[3,5](C[3,6]C[3,6]N[3,6]H)(N[3,6]C[6,6a]C[3,6])(C[5]C[5]Si2)2{1|Si<4>,1|N<3>,2|C<3>,5|H<1>}	126.1085	0.142	2	126.1085	0.020	2	126.1085	0.020	2	126.1085	0.020	2	126.1085	0.020	2	126.1085	0.020	2
486	486	872	3:SP3_SP3_SP3	C[3,4,5]	C[3,5,6]	Si[3,4,6]	4:4:4:4:	4:4:3:4:	4:4:4:3:	Si[3,4,6]-4:C[3,5,6]-4:C[4,5,6]-4:C-4:	C[3,4,5]-4:Si[3,4,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:C[3,5,6]-4:Si[4,6]-4:N-3:	C[3,4,5](Si[3,4,6]C[3,5,6]Si[4,6]N)(C[3,5,6]Si[3,4,6]C[5,6]C)(C[4,5,6]Si[4,6]C[5,6]C)(CH3)	C[3,5,6](C[3,4,5]Si[3,4,6]C[4,5,6]C)(Si[3,4,6]C[3,4,5]Si[4,6]N)(C[5,6]C[5,6]C)(CH3)	Si[3,4,6](C[3,4,5]C[3,5,6]C[4,5,6]C)(C[3,5,6]C[3,4,5]C[5,6]C)(Si[4,6]C[4,5,6]ClN)(NSi2)	C[3,4,5](Si[3,4,6]C[3,5,6]Si[4,6]N)(C[3,5,6]Si[3,4,6]C[5,6]C)(C[4,5,6]Si[4,6]C[5,6]C)(CH3){1|Cl<1>,1|N<3>,2|C<4>}	C[3,5,6](C[3,4,5]Si[3,4,6]C[4,5,6]C)(Si[3,4,6]C[3,4,5]Si[4,6]N)(C[5,6]C[5,6]C)(CH3){1|Cl<1>,1|N<3>,2|C<4>}	Si[3,4,6](C[3,4,5]C[3,5,6]C[4,5,6]C)(C[3,5,6]C[3,4,5]C[5,6]C)(Si[4,6]C[4,5,6]ClN)(NSi2){1|C<3>,2|C<4>}	65.2898	0.000	1	65.2898	0.000	1	65.2898	0.000	1	65.2898	0.000	1	65.2898	0.000	1	65.3075	0.607	13
486	486	872	3:SP3_SP3_SP3	C[3,5,6]	C[3,4,5]	Si[3,4,6]	4:4:3:4:	4:4:4:4:	4:4:4:3:	C[3,4,5]-4:Si[3,4,6]-4:C[5,6]-3:C-4:	Si[3,4,6]-4:C[3,5,6]-4:C[4,5,6]-4:C-4:	C[3,4,5]-4:C[3,5,6]-4:Si[4,6]-4:N-3:	C[3,5,6](C[3,4,5]Si[3,4,6]C[4,5,6]C)(Si[3,4,6]C[3,4,5]Si[4,6]N)(C[5,6]C[5,6]C)(CH3)	C[3,4,5](Si[3,4,6]C[3,5,6]Si[4,6]N)(C[3,5,6]Si[3,4,6]C[5,6]C)(C[4,5,6]Si[4,6]C[5,6]C)(CH3)	Si[3,4,6](C[3,4,5]C[3,5,6]C[4,5,6]C)(C[3,5,6]C[3,4,5]C[5,6]C)(Si[4,6]C[4,5,6]ClN)(NSi2)	C[3,5,6](C[3,4,5]Si[3,4,6]C[4,5,6]C)(Si[3,4,6]C[3,4,5]Si[4,6]N)(C[5,6]C[5,6]C)(CH3){1|Cl<1>,1|N<3>,2|C<4>}	C[3,4,5](Si[3,4,6]C[3,5,6]Si[4,6]N)(C[3,5,6]Si[3,4,6]C[5,6]C)(C[4,5,6]Si[4,6]C[5,6]C)(CH3){1|Cl<1>,1|N<3>,2|C<4>}	Si[3,4,6](C[3,4,5]C[3,5,6]C[4,5,6]C)(C[3,5,6]C[3,4,5]C[5,6]C)(Si[4,6]C[4,5,6]ClN)(NSi2){1|C<3>,2|C<4>}	66.0440	0.000	1	66.0440	0.000	1	66.0440	0.000	1	66.0440	0.000	1	66.0440	0.000	1	65.3075	0.607	13
486	486	872	3:SP3_SP3_SP3	C[3]	C[3]	Si[3,5]	4:4:3:1:	4:4:3:1:	4:4:4:4:	Si[3,5]-4:C[3]-4:C-3:H-1:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H)	Si[3,5](C[5]C[5]Si2)2(C[3]C[3]CH)2	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H){4|Si<4>,2|C<4>}	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H){4|Si<4>,2|C<4>}	Si[3,5](C[5]C[5]Si2)2(C[3]C[3]CH)2{4|H<1>}	65.8098	0.000	1	65.8098	0.000	1	65.9307	0.029	2	65.9307	0.029	2	65.9307	0.029	2	65.3075	0.607	13
486	486	872	3:SP3_SP3_SP3	C[3]	C[3]	Si[3,5]	4:4:3:1:	4:4:3:1:	4:4:4:4:	Si[3,5]-4:C[3]-4:C-3:H-1:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H)	Si[3,5](C[5]C[5]Si2)2(C[3]C[3]CH)2	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H){4|Si<4>,2|C<4>}	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H){4|Si<4>,2|C<4>}	Si[3,5](C[5]C[5]Si2)2(C[3]C[3]CH)2{4|H<1>}	66.0517	0.000	1	66.0517	0.000	1	65.9307	0.029	2	65.9307	0.029	2	65.9307	0.029	2	65.3075	0.607	13
486	486	872	3:SP3_SP3_SP3	C[3]	C[3]	Si[3]	4:4:1:1:	4:4:1:1:	4:4:3:4:	C[3]-4:Si[3]-4:H-1:H-1:	C[3]-4:Si[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:C-4:	C[3](C[3]Si[3]HH)(Si[3]C[3]CN)(H)2	C[3](C[3]Si[3]HH)(Si[3]C[3]CN)(H)2	Si[3](C[3]C[3]HH)2(NC[6a]Si)(CCHH)	C[3](C[3]Si[3]HH)(Si[3]C[3]CN)(H)2	C[3](C[3]Si[3]HH)(Si[3]C[3]CN)(H)2	Si[3](C[3]C[3]HH)2(NC[6a]Si)(CCHH)	64.3795	0.363	2	64.3795	0.132	2	64.3795	0.132	2	64.7631	0.246	4	65.0891	0.688	9	65.3075	0.607	13
486	486	872	3:SP3_SP3_SP3	C[3]	C[3]	Si[3]	4:4:1:1:	4:4:1:1:	4:4:3:4:	Si[3]-4:C[3]-4:H-1:H-1:	Si[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:Si-4:	C[3](Si[3]C[3]SiN)(C[3]Si[3]HH)(H)2	C[3](Si[3]C[3]SiN)(C[3]Si[3]HH)(H)2	Si[3](C[3]C[3]HH)2(NC[6a]Si)(SiSi3)	C[3](Si[3]C[3]SiN)(C[3]Si[3]HH)(H)2	C[3](Si[3]C[3]SiN)(C[3]Si[3]HH)(H)2	Si[3](C[3]C[3]HH)2(NC[6a]Si)(SiSi3)	65.1466	0.139	2	65.1466	0.019	2	65.1466	0.019	2	64.7631	0.246	4	65.0891	0.688	9	65.3075	0.607	13
486	486	872	3:SP3_SP3_SP3	C[3]	C[3]	Si[3]	4:4:1:1:	4:4:1:1:	4:4:4:4:	Si[3]-4:C[3]-4:H-1:H-1:	Si[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:Si-4:	C[3](Si[3]C[3]C[5]Si)(C[3]Si[3]HH)(H)2	C[3](Si[3]C[3]C[5]Si)(C[3]Si[3]HH)(H)2	Si[3](C[3]C[3]HH)2(C[5]C[5]2C)(SiSi3)	C[3](Si[3]C[3]C[5]Si)(C[3]Si[3]HH)(H)2{1|C<4>,2|C<3>}	C[3](Si[3]C[3]C[5]Si)(C[3]Si[3]HH)(H)2{1|C<4>,2|C<3>}	Si[3](C[3]C[3]HH)2(C[5]C[5]2C)(SiSi3){2|C<3>,2|C<4>}	65.5891	0.000	1	65.5891	0.000	1	65.5891	0.000	1	65.7942	0.065	3	65.0891	0.688	9	65.3075	0.607	13
486	486	872	3:SP3_SP3_SP3	C[3]	C[3]	Si[3]	4:4:1:1:	4:4:1:1:	4:4:4:4:	Si[3]-4:C[3]-4:H-1:H-1:	Si[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Si-4:Si-4:	C[3](Si[3]C[3]Si2)(C[3]Si[3]HH)(H)2	C[3](Si[3]C[3]Si2)(C[3]Si[3]HH)(H)2	Si[3](C[3]C[3]HH)2(SiSi3)(SiC3)	C[3](Si[3]C[3]Si2)(C[3]Si[3]HH)(H)2	C[3](Si[3]C[3]Si2)(C[3]Si[3]HH)(H)2	Si[3](C[3]C[3]HH)2(SiSi3)(SiC3)	65.8968	0.257	2	65.8968	0.066	2	65.8968	0.066	2	65.7942	0.065	3	65.0891	0.688	9	65.3075	0.607	13
486	486	872	3:SP3_SP3_SP3	C[3]	C[3]	Si[3]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3]-4:Si[3]-4:H-1:H-1:	C[3]-4:Si[3]-4:Si-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	Si[3](C[3]C[3]SiH)(C[3]C[3]HH)(CC3)2	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	Si[3](C[3]C[3]SiH)(C[3]C[3]HH)(CC3)2	65.7767	0.000	1	65.7767	0.000	1	65.7767	0.000	1	65.7767	0.000	1	65.0891	0.688	9	65.3075	0.607	13
486	486	872	3:SP3_SP3_SP3	C[3]	C[3]	Si[3]	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[3]-4:Si[3]-4:Si-4:H-1:	C[3]-4:Si[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	Si[3](C[3]C[3]SiH)(C[3]C[3]HH)(CC3)2	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	Si[3](C[3]C[3]SiH)(C[3]C[3]HH)(CC3)2	63.5904	0.000	1	63.5904	0.000	1	63.5904	0.000	1	63.5904	0.000	1	65.0891	0.688	9	65.3075	0.607	13
486	486	880	0:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	Si	4:4:12:4:	4:4:12:1:	4:4:4:4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:Si-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C-4:C-4:C-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(SiC3)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CH)(H)	Si(C[3,3,5]C[3,3,5]2Nb[10x3])(CH3)3	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(SiC3){1|Si<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CH)(H){1|Si<4>,6|H<1>}	Si(C[3,3,5]C[3,3,5]2Nb[10x3])(CH3)3	127.9938	1.664	4	127.9938	2.767	4	126.6984	1.843	14	126.6984	1.843	14	126.8941	1.520	22	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	Si	4:4:12:4:	4:4:12:1:	4:4:4:4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:Si-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C-4:C-4:C-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(SiC3)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CP)(H)	Si(C[3,3,5]C[3,3,5]2Nb[10x3])(CH3)3	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(SiC3){1|Si<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CP)(H){1|Si<4>,6|H<1>}	Si(C[3,3,5]C[3,3,5]2Nb[10x3])(CH3)3	126.0659	0.646	8	126.0659	0.418	8	126.6984	1.843	14	126.6984	1.843	14	126.8941	1.520	22	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	Si	4:4:12:4:	4:4:12:1:	4:4:4:4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:Si-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C-4:C-4:C-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(SiC3)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	Si(C[3,3,5]C[3,3,5]2Nb[10x3])(CH3)3	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(SiC3){1|B<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|B<4>,6|H<1>}	Si(C[3,3,5]C[3,3,5]2Nb[10x3])(CH3)3	126.6380	1.677	2	126.6380	2.813	2	126.6984	1.843	14	126.6984	1.843	14	126.8941	1.520	22	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	Si	4:4:13:4:	4:4:13:1:	4:4:4:4:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:Si-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:H-1:	C[3,3,5]-4:C-4:C-4:C-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(SiC3)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]Si)(C[3,3,5]C[3,3,5]Nb[11x3]H)(Nb[11x3]C[3,3,5]9C[3]2H)(H)	Si(C[3,3,5]C[3,3,5]2Nb[11x3])(CH3)3	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(SiC3){1|Si<4>,2|C<3>,8|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]Si)(C[3,3,5]C[3,3,5]Nb[11x3]H)(Nb[11x3]C[3,3,5]9C[3]2H)(H){1|Si<4>,2|C<3>,8|H<1>}	Si(C[3,3,5]C[3,3,5]2Nb[11x3])(CH3)3	127.1702	0.833	4	127.1702	0.694	4	127.1702	0.694	4	127.1702	0.694	4	126.8941	1.520	22	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	Si	4:4:8:4:	4:4:8:1:	4:2:4:4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:Si-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:O-2:C-4:C-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(SiCCO)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4ClNO)(H)	Si(C[3,3,5]C[3,3,5]2Nb[5x3])(ONb[5x3])(CH3)2	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(SiCCO){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4ClNO)(H){2|H<1>}	Si(C[3,3,5]C[3,3,5]2Nb[5x3])(ONb[5x3])(CH3)2	127.3135	1.783	2	127.3135	3.178	2	127.3135	3.178	2	127.3135	3.178	2	126.8941	1.520	22	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	Si	4:4:8:4:	4:4:8:1:	4:4:4:4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:Si-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C-4:C-4:C-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(SiC3)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4Cl2O)(H)	Si(C[3,3,5]C[3,3,5]2Nb[5x3])(CH3)3	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(SiC3){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4Cl2O)(H){2|H<1>}	Si(C[3,3,5]C[3,3,5]2Nb[5x3])(CH3)3	127.2925	1.095	2	127.2925	1.200	2	127.2925	1.200	2	127.2925	1.200	2	126.8941	1.520	22	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	Si	4:4:4:4:	4:4:4:1:	4:4:4:4:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[3,6,6]-4:Si-4:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[3,6,6]-4:H-1:	C[3,5,6,6]-4:C-4:C-4:C-4:	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,6]Si)(C[3,6,6]C[3,5,6,6]C[6,6]H)(SiC3)	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]Si)(C[5,5,6,6]C[5,5,6,6]C[5,6]H)(C[3,6,6]C[3,5,6,6]C[6,6]H)(H)	Si(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])(CH3)3	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,6]Si)(C[3,6,6]C[3,5,6,6]C[6,6]H)(SiC3){3|C<3>,3|H<1>}	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]Si)(C[5,5,6,6]C[5,5,6,6]C[5,6]H)(C[3,6,6]C[3,5,6,6]C[6,6]H)(H){2|Si<4>,2|C<3>,2|H<1>}	Si(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])(CH3)3	119.0640	0.000	1	119.0640	0.000	1	119.0640	0.000	1	119.0640	0.000	1	119.0640	0.000	1	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3,5,6,6]	C[3,6,6]	Si	4:4:4:4:	4:4:3:1:	4:4:4:4:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[3,6,6]-4:Si-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:H-1:	C[3,5,6,6]-4:C-4:C-4:C-4:	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,6]Si)(C[3,6,6]C[3,5,6,6]C[6,6]H)(SiC3)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]Si)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(C[6,6]C[6,6]H)(H)	Si(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])(CH3)3	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,6]Si)(C[3,6,6]C[3,5,6,6]C[6,6]H)(SiC3){3|C<3>,3|H<1>}	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]Si)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(C[6,6]C[6,6]H)(H){1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	Si(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])(CH3)3	112.5420	0.000	1	112.5420	0.000	1	112.5420	0.000	1	112.5420	0.000	1	112.5420	0.000	1	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3,5,6]	C[3,3,6]	Si	5:4:3:4:	5:4:4:1:	4:4:4:4:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:Si-4:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:H-1:	C[3,5,6]-4:C-4:C-4:C-4:	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]H)(C[5,6]C[5,6]B)(SiC3)	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C)(C[3,5,6]B[3x3,5]C[5,6]Si)(H)	Si(C[3,5,6]B[3x3,5]C[3,3,6]C[5,6])(CH3)3	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]H)(C[5,6]C[5,6]B)(SiC3){1|Si<4>,1|C<4>,3|C<3>}	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C)(C[3,5,6]B[3x3,5]C[5,6]Si)(H){1|Si<4>,1|B<3>,3|C<3>}	Si(C[3,5,6]B[3x3,5]C[3,3,6]C[5,6])(CH3)3	119.2490	0.000	1	119.2490	0.000	1	119.2490	0.000	1	119.2490	0.000	1	120.4435	2.854	2	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3,5,6]	C[3,3,6]	Si	5:4:3:4:	5:4:4:4:	4:4:4:4:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:Si-4:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:C-4:	C[3,5,6]-4:C-4:C-4:C-4:	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(SiC3)	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]H)(C[3,5,6]B[3x3,5]C[5,6]Si)(CCHH)	Si(C[3,5,6]B[3x3,5]C[3,3,6]C[5,6])(CH3)3	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(SiC3){1|Si<4>,1|B<3>,1|H<1>,4|C<3>}	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]H)(C[3,5,6]B[3x3,5]C[5,6]Si)(CCHH){1|Si<4>,4|C<3>}	Si(C[3,5,6]B[3x3,5]C[3,3,6]C[5,6])(CH3)3	121.6380	0.000	1	121.6380	0.000	1	121.6380	0.000	1	121.6380	0.000	1	120.4435	2.854	2	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3,5]	C[3,5,5]	Si	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3,5,5]-4:C[3]-4:C[5]-4:Si-4:	C[3,5]-4:C[5,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C-4:C-4:C-4:	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(SiC3)	C[3,5,5](C[3,5]C[3]C[5]Si)(C[5,5]C[5]N[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)	Si(C[3,5]C[3,5,5]C[3]C[5])(CH3)3	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(SiC3){1|C<4>,2|N<3>,4|H<1>}	C[3,5,5](C[3,5]C[3]C[5]Si)(C[5,5]C[5]N[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH){1|C<3>,5|H<1>}	Si(C[3,5]C[3,5,5]C[3]C[5])(CH3)3	125.4510	0.000	1	125.4510	0.000	1	125.4510	0.000	1	125.4510	0.000	1	125.4510	0.000	1	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3,5]	C[3,5,6]	Si	4:4:3:4:	4:4:4:1:	4:4:4:4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:Si-4:	C[3,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5]-4:C-4:C-4:C-4:	C[3,5](C[3,5,6]C[3,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[3,5]O)(SiC3)	C[3,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[3,5]C[3,6]C[5]Si)(C[3,6]C[3,5]C[6]H)(H)	Si(C[3,5]C[3,5,6]C[3,6]C[5])(CH3)3	C[3,5](C[3,5,6]C[3,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[3,5]O)(SiC3){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	C[3,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[3,5]C[3,6]C[5]Si)(C[3,6]C[3,5]C[6]H)(H){1|Si<4>,1|C<3>,1|O<1>,2|H<1>}	Si(C[3,5]C[3,5,6]C[3,6]C[5])(CH3)3	126.1080	1.766	2	126.1080	3.120	2	126.1080	3.120	2	126.1080	3.120	2	126.1080	3.120	2	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3,5]	C[3,6]	Si	4:4:3:4:	4:4:3:1:	4:4:4:4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:Si-4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:C-4:C-4:C-4:	C[3,5](C[3,5,6]C[3,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[3,5]O)(SiC3)	C[3,6](C[3,5,6]C[3,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]Si)(C[6]C[6]H)(H)	Si(C[3,5]C[3,5,6]C[3,6]C[5])(CH3)3	C[3,5](C[3,5,6]C[3,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[3,5]O)(SiC3){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,5,6]C[3,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]Si)(C[6]C[6]H)(H){1|O<1>,2|C<4>,2|H<1>}	Si(C[3,5]C[3,5,6]C[3,6]C[5])(CH3)3	120.8840	0.206	2	120.8840	0.043	2	120.8840	0.043	2	120.8840	0.043	2	120.8840	0.043	2	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3,5]	C[3]	Si	4:4:4:4:	4:4:1:1:	4:4:4:4:	C[3,5,5]-4:C[3]-4:C[5]-4:Si-4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C-4:C-4:C-4:	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(SiC3)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]Si)(H)2	Si(C[3,5]C[3,5,5]C[3]C[5])(CH3)3	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(SiC3){1|C<4>,2|N<3>,4|H<1>}	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]Si)(H)2{2|C<4>,2|N<3>,4|H<1>}	Si(C[3,5]C[3,5,5]C[3]C[5])(CH3)3	119.0920	0.000	1	119.0920	0.000	1	119.0920	0.000	1	119.0920	0.000	1	119.0920	0.000	1	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3,5]	Si	4:4:4:1:	3:4:4:1:	4:4:4:4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(SiC3)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]SiH)(H)	Si(C[3]C[3,5]2H)(CH3)3	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(SiC3)(H){1|O<2>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<2>,3|C<3>}	Si(C[3]C[3,5]2H)(CH3)3	123.1690	0.000	1	123.1690	0.000	1	122.4443	5.611	3	122.4443	5.611	3	122.2013	4.864	6	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3,5]	Si	4:4:4:1:	3:4:4:1:	4:4:4:4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H)	Si(C[3]C[3,5]2H)(CH3)3	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<1>,2|C<3>}	Si(C[3]C[3,5]2H)(CH3)3	119.7980	0.000	1	122.0820	10.433	2	122.4443	5.611	3	122.4443	5.611	3	122.2013	4.864	6	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3,5]	Si	4:4:4:1:	3:4:4:1:	4:4:4:4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H)	Si(C[3]C[3,5]2H)(CH3)3	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<2>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<2>,3|C<3>}	Si(C[3]C[3,5]2H)(CH3)3	124.3660	0.000	1	122.0820	10.433	2	122.4443	5.611	3	122.4443	5.611	3	122.2013	4.864	6	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3,5]	Si	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:C-4:C-4:C-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]SiH)(C[5]C[5,6a]O)(H)	Si(C[3]C[3,5]2H)(CH3)3	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<1>,2|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]SiH)(C[5]C[5,6a]O)(H){2|C<3>}	Si(C[3]C[3,5]2H)(CH3)3	120.1330	0.000	1	120.1330	0.000	1	120.1330	0.000	1	120.1330	0.000	1	122.2013	4.864	6	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3,5]	Si	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(H)	Si(C[3]C[3,5]2H)(CH3)3	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<2>,3|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(H){4|C<3>}	Si(C[3]C[3,5]2H)(CH3)3	120.9030	0.000	1	120.9030	0.000	1	120.9030	0.000	1	120.9030	0.000	1	122.2013	4.864	6	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3,5]	Si	4:4:4:1:	4:4:4:4:	4:4:4:4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3]-4:C-4:C-4:C-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(SiC3)(H)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(CH3)	Si(C[3]C[3,5]2H)(CH3)3	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(SiC3)(H){1|O<2>,3|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(CH3){4|C<3>}	Si(C[3]C[3,5]2H)(CH3)3	124.8390	0.000	1	124.8390	0.000	1	124.8390	0.000	1	124.8390	0.000	1	122.2013	4.864	6	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3]	Si	4:2:4:1:	4:2:3:1:	4:4:4:4:	C[3]-4:O[3]-2:Si-4:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-4:C-4:C-4:	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	Si(C[3]C[3]O[3]H)(CC3)(CH3)2	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	Si(C[3]C[3]O[3]H)(CC3)(CH3)2	123.0960	0.000	1	123.0960	0.000	1	123.0960	0.000	1	123.0960	0.000	1	123.0177	22.783	11	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3]	Si	4:3:3:4:	4:3:3:1:	4:4:4:4:	C[3]-4:N[3]-3:C[6a]-3:Si-4:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:C-4:C-4:C-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(SiC3)	C[3](C[3]C[6a]N[3]Si)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	Si(C[3]C[6a]C[3]N[3])(CC3)(CH3)2	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(SiC3){2|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]Si)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	Si(C[3]C[6a]C[3]N[3])(CC3)(CH3)2	122.9330	0.000	1	122.9330	0.000	1	122.9330	0.000	1	122.9330	0.000	1	123.0177	22.783	11	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3]	Si	4:3:4:4:	4:3:4:3:	4:4:4:4:	C[3]-4:C[6a]-3:C[3]-4:Si-4:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C-4:C-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(SiC3)	C[3](C[3]C[6a]C[3]Si)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	Si(C[3]C[6a]C[3]2)(CH3)3	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(SiC3){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]Si)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	Si(C[3]C[6a]C[3]2)(CH3)3	125.0030	0.000	1	125.0030	0.000	1	125.0030	0.000	1	125.0030	0.000	1	123.0177	22.783	11	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3]	Si	4:3:4:4:	4:4:1:1:	4:4:4:4:	C[3]-4:C[6a]-3:C[3]-4:Si-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:C-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(SiC3)	C[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2	Si(C[3]C[6a]C[3]2)(CH3)3	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(SiC3){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2{4|C<3>}	Si(C[3]C[6a]C[3]2)(CH3)3	122.1880	0.000	1	122.1880	0.000	1	122.1880	0.000	1	122.1880	0.000	1	123.0177	22.783	11	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3]	Si	4:4:4:1:	4:3:4:1:	4:4:4:4:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	Si(C[3]C[3]2H)(CC3)(CH3)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H){2|C<3>}	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|C<3>,2|H<1>}	Si(C[3]C[3]2H)(CC3)(CH3)2	124.3160	0.000	1	124.3160	0.000	1	126.4080	8.753	2	126.4080	8.753	2	123.0177	22.783	11	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3]	Si	4:4:4:1:	4:3:4:1:	4:4:4:4:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C-4:C-4:C-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	Si(C[3]C[3]2H)(CC3)(CH3)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H){2|C<3>}	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	Si(C[3]C[3]2H)(CC3)(CH3)2	128.5000	0.000	1	128.5000	0.000	1	126.4080	8.753	2	126.4080	8.753	2	123.0177	22.783	11	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3]	Si	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[3]-4:Si[3]-4:Si-4:H-1:	C[3]-4:Si[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	Si(C[3]Si[3]C[3]H)4	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	Si(C[3]Si[3]C[3]H)4	123.2540	0.000	1	123.2540	0.000	1	123.2540	0.000	1	123.2540	0.000	1	123.0177	22.783	11	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3]	Si	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:C-4:C-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H)	Si(C[3]C[3]2H)(CC3)(CH3)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H){2|C<3>}	Si(C[3]C[3]2H)(CC3)(CH3)2	124.0110	0.000	1	124.0110	0.000	1	124.0110	0.000	1	124.0110	0.000	1	123.0177	22.783	11	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3]	Si	4:4:4:1:	4:4:4:3:	4:4:4:4:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C-4:C-4:C-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO)	Si(C[3]C[3]2H)(CC3)(CH3)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO){2|C<3>}	Si(C[3]C[3]2H)(CC3)(CH3)2	129.7860	0.000	1	129.7860	0.000	1	129.7860	0.000	1	129.7860	0.000	1	123.0177	22.783	11	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3]	Si	4:4:4:4:	4:4:3:1:	4:4:4:2:	C[3]-4:C[3]-4:Si-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:Si-4:Si-4:O-2:	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	Si(C[3]C[3]2C)(SiC3)2(OSi)	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	Si(C[3]C[3]2C)(SiC3)2(OSi)	112.0750	0.000	1	112.0750	0.000	1	115.0540	17.749	2	115.0540	17.749	2	123.0177	22.783	11	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3]	C[3]	Si	4:4:4:4:	4:4:3:1:	4:4:4:2:	C[3]-4:C[3]-4:Si-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:Si-4:Si-4:O-2:	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	Si(C[3]C[3]2C)(SiC3)2(OSi)	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	Si(C[3]C[3]2C)(SiC3)2(OSi)	118.0330	0.000	1	118.0330	0.000	1	115.0540	17.749	2	115.0540	17.749	2	123.0177	22.783	11	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3x3]	C[3x3]	Si	4:4:4:4:	4:4:4:2:	4:4:4:4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:S-2:	C[3x3]-4:C-4:C-4:C-4:	C[3x3](C[3x3]C[3x3]2Si)2(C[3x3]C[3x3]2S)(SiC3)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a])	Si(C[3x3]C[3x3]3)(CH3)3	C[3x3](C[3x3]C[3x3]2Si)2(C[3x3]C[3x3]2S)(SiC3)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a])	Si(C[3x3]C[3x3]3)(CH3)3	147.3362	5.616	12	147.3362	31.538	12	147.3362	31.538	12	147.3362	31.538	12	144.6560	11.213	100	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3x3]	C[3x3]	Si	4:4:4:4:	4:4:4:3:	4:4:4:4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:C[6a]-3:	C[3x3]-4:C-4:C-4:C-4:	C[3x3](C[3x3]C[3x3]2C[6a])(C[3x3]C[3x3]2Si)2(SiC3)	C[3x3](C[3x3]C[3x3]2Si)3(C[6a]C[6a]2)	Si(C[3x3]C[3x3]3)(CH3)3	C[3x3](C[3x3]C[3x3]2C[6a])(C[3x3]C[3x3]2Si)2(SiC3){2|C<3>}	C[3x3](C[3x3]C[3x3]2Si)3(C[6a]C[6a]2){2|C<3>,2|F<1>}	Si(C[3x3]C[3x3]3)(CH3)3	146.4507	4.414	6	146.4507	19.482	6	146.4507	19.482	6	146.4507	19.482	6	144.6560	11.213	100	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3x3]	C[3x3]	Si	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:S-4:	C[3x3]-4:C-4:C-4:C-4:	C[3x3](C[3x3]C[3x3]2Si)2(C[3x3]C[3x3]2S)(SiC3)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a]OO)	Si(C[3x3]C[3x3]3)(CH3)3	C[3x3](C[3x3]C[3x3]2Si)2(C[3x3]C[3x3]2S)(SiC3)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a]OO)	Si(C[3x3]C[3x3]3)(CH3)3	143.8160	3.836	3	143.8160	14.718	3	143.8160	14.718	3	144.1325	6.640	82	144.6560	11.213	100	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3x3]	C[3x3]	Si	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3]-4:C-4:C-4:C-4:	C[3x3](C[3x3]C[3x3]2C[6a])(C[3x3]C[3x3]2Si)2(SiC3)	C[3x3](C[3x3]C[3x3]2C[6a])(C[3x3]C[3x3]2Si)2(SiC3)	Si(C[3x3]C[3x3]3)(CH3)3	C[3x3](C[3x3]C[3x3]2C[6a])(C[3x3]C[3x3]2Si)2(SiC3){2|C<3>}	C[3x3](C[3x3]C[3x3]2C[6a])(C[3x3]C[3x3]2Si)2(SiC3){2|C<3>}	Si(C[3x3]C[3x3]3)(CH3)3	144.1514	2.821	11	144.1514	7.957	11	144.1445	6.513	79	144.1325	6.640	82	144.6560	11.213	100	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3x3]	C[3x3]	Si	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3]-4:C-4:C-4:C-4:	C[3x3](C[3x3]C[3x3]2Li)(C[3x3]C[3x3]2Si)2(SiC3)	C[3x3](C[3x3]C[3x3]2Li)(C[3x3]C[3x3]2Si)2(SiC3)	Si(C[3x3]C[3x3]3)(CH3)3	C[3x3](C[3x3]C[3x3]2Li)(C[3x3]C[3x3]2Si)2(SiC3)	C[3x3](C[3x3]C[3x3]2Li)(C[3x3]C[3x3]2Si)2(SiC3)	Si(C[3x3]C[3x3]3)(CH3)3	141.6428	0.549	5	141.6428	0.301	5	144.1445	6.513	79	144.1325	6.640	82	144.6560	11.213	100	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3x3]	C[3x3]	Si	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3]-4:C-4:C-4:C-4:	C[3x3](C[3x3]C[3x3]2Si)2(C[3x3]C[3x3]2S)(SiC3)	C[3x3](C[3x3]C[3x3]2Si)2(C[3x3]C[3x3]2S)(SiC3)	Si(C[3x3]C[3x3]3)(CH3)3	C[3x3](C[3x3]C[3x3]2Si)2(C[3x3]C[3x3]2S)(SiC3)	C[3x3](C[3x3]C[3x3]2Si)2(C[3x3]C[3x3]2S)(SiC3)	Si(C[3x3]C[3x3]3)(CH3)3	143.8860	3.448	30	143.8860	11.887	30	144.1445	6.513	79	144.1325	6.640	82	144.6560	11.213	100	137.9510	104.846	149
486	486	880	0:SP3_SP3_SP3	C[3x3]	C[3x3]	Si	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3]-4:C-4:C-4:C-4:	C[3x3](C[3x3]C[3x3]2Si)3(SiC3)	C[3x3](C[3x3]C[3x3]2Si)3(SiC3)	Si(C[3x3]C[3x3]3)(CH3)3	C[3x3](C[3x3]C[3x3]2Si)3(SiC3)	C[3x3](C[3x3]C[3x3]2Si)3(SiC3)	Si(C[3x3]C[3x3]3)(CH3)3	144.7563	1.074	33	144.7563	1.153	33	144.1445	6.513	79	144.1325	6.640	82	144.6560	11.213	100	137.9510	104.846	149
486	486	882	5:SP3_SP3_SP3	C[3,3x5]	C[3,3x5]	P[4,3x5]	4:3:3:4:	4:4:3:4:	4:4:2:	C[3,3x5]-4:P[3,5,5]-3:P[4,3x5]-3:C-4:	C[3,3x5]-4:P[4,3x5]-4:P[3,5,5]-3:C-4:	C[3,3x5]-4:C[4,3x5]-4:Se[4,5]-2:	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[3,5,5]C[3,3x5]Se[5,5])(P[4,3x5]C[4,3x5]Se[4,5])(CC3)	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[4,3x5]C[4,3x5]Se[4,5]Se)(P[3,5,5]C[3,3x5]Se[5,5])(CC3)	P[4,3x5](C[3,3x5]C[3,3x5]P[3,5,5]C)(C[4,3x5]P[4,3x5]Se[5,5]C)(Se[4,5]P[4,3x5])	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[3,5,5]C[3,3x5]Se[5,5])(P[4,3x5]C[4,3x5]Se[4,5])(CC3){1|Se<1>,1|C<4>}	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[4,3x5]C[4,3x5]Se[4,5]Se)(P[3,5,5]C[3,3x5]Se[5,5])(CC3){1|C<4>}	P[4,3x5](C[3,3x5]C[3,3x5]P[3,5,5]C)(C[4,3x5]P[4,3x5]Se[5,5]C)(Se[4,5]P[4,3x5]){1|Se<1>,1|C<4>}	109.1530	0.000	1	109.1530	0.000	1	109.1530	0.000	1	109.1530	0.000	1	109.1530	0.000	1	109.1530	0.000	1
486	486	887	0:SP3_SP3_SP3	C[3,3]	C[3,3]	S	4:4:4:3:	4:4:4:1:	4:3:1:	C[3,3]-4:C[3]-4:C[3]-4:S-3:	C[3,3]-4:C[3]-4:C[3]-4:H-1:	C[3,3]-4:C[6a]-3:O-1:	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]O)	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]O)	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)	125.8070	0.000	1	125.8070	0.000	1	125.8070	0.000	1	125.8070	0.000	1	125.8070	0.000	1	121.3607	28.009	10
486	486	887	0:SP3_SP3_SP3	C[3,3]	C[3]	S	4:4:4:3:	4:4:1:1:	4:3:1:	C[3,3]-4:C[3]-4:C[3]-4:S-3:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[6a]-3:O-1:	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]O)	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]O)	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2{2|H<1>}	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)	129.2500	4.613	2	129.2500	21.281	2	129.2500	21.281	2	129.2500	21.281	2	129.2500	21.281	2	121.3607	28.009	10
486	486	887	0:SP3_SP3_SP3	C[3,6]	C[3,6]	S	4:4:3:3:	4:4:4:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[6a]-3:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]O[6]O)(SC[6a]O)	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]O[6]O)(SC[6a]O){1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|H<1>}	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	120.3620	0.000	1	120.3620	0.000	1	120.0475	0.198	2	120.0475	0.198	2	120.0475	0.198	2	121.3607	28.009	10
486	486	887	0:SP3_SP3_SP3	C[3,6]	C[3,6]	S	4:4:3:3:	4:4:4:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[6a]-3:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]O)(SC[6a]O)	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]O)(SC[6a]O){1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|H<1>}	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	119.7330	0.000	1	119.7330	0.000	1	120.0475	0.198	2	120.0475	0.198	2	120.0475	0.198	2	121.3607	28.009	10
486	486	887	0:SP3_SP3_SP3	C[3,6]	C[3]	S	4:4:3:3:	4:4:1:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6a]-3:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]O)(SC[6a]O)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(H)2	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]O)(SC[6a]O){1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(H)2{1|C<4>,1|O<1>,1|O<2>,2|H<1>}	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	114.9140	0.000	1	114.9140	0.000	1	114.9140	0.000	1	114.9140	0.000	1	117.4280	12.640	2	121.3607	28.009	10
486	486	887	0:SP3_SP3_SP3	C[3,6]	C[3]	S	4:4:3:3:	4:4:4:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[6a]-3:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]O[6]O)(SC[6a]O)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(CH3)(H)	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]O[6]O)(SC[6a]O){1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	119.9420	0.000	1	119.9420	0.000	1	119.9420	0.000	1	119.9420	0.000	1	117.4280	12.640	2	121.3607	28.009	10
486	486	887	0:SP3_SP3_SP3	C[3]	C[3]	S	4:2:3:3:	4:2:4:1:	4:3:1:	C[3]-4:O[3]-2:S-3:C-3:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	C[3](C[3]O[3]CS)(O[3]C[3])(CCHH)(H)	S(C[3]C[3]O[3]C)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	C[3](C[3]O[3]CS)(O[3]C[3])(CCHH)(H)	S(C[3]C[3]O[3]C)(C[6a]C[6a]2)(O)	117.0935	1.213	2	117.0935	1.471	2	117.0935	1.471	2	117.0935	1.471	2	118.1163	3.874	3	121.3607	28.009	10
486	486	887	0:SP3_SP3_SP3	C[3]	C[3]	S	4:4:2:3:	4:2:4:1:	4:3:1:	C[3]-4:S-4:O[3]-2:S-3:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]O[3]CH)(SC[6a]OO)(O[3]C[3])(SC[6a]O)	C[3](C[3]O[3]SS)(O[3]C[3])(CCCH)(H)	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CH)(SC[6a]OO)(O[3]C[3])(SC[6a]O)	C[3](C[3]O[3]SS)(O[3]C[3])(CCCH)(H)	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	120.1620	0.000	1	120.1620	0.000	1	120.1620	0.000	1	120.1620	0.000	1	118.1163	3.874	3	121.3607	28.009	10
486	486	891	0:SP3_SP2_SP3	C[3,5]	C[3,5]	S[5]	4:4:3:2:	3:4:4:3:	4:3:	C[3,5]-4:C[3]-4:C[5]-3:S[5]-2:	C[5,6a]-3:C[3,5]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[5]-3:	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(S[5]C[5])	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]S[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)	S[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]N[5])	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(S[5]C[5]){1|N<3>,1|O<1>,5|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]S[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,5|C<3>}	S[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]N[5]){1|H<1>,1|O<1>,5|C<3>}	120.0240	0.000	1	120.0240	0.000	1	120.0240	0.000	1	120.0240	0.000	1	120.0240	0.000	1	123.3390	21.978	2
486	486	891	0:SP3_SP2_SP3	C[3,5]	C[3]	S[5]	4:4:3:2:	4:4:3:1:	4:3:	C[3,5]-4:C[3]-4:C[5]-3:S[5]-2:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[5]-3:	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(S[5]C[5])	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]S[5])(C[6a]C[6a]2)(H)	S[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]N[5])	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(S[5]C[5]){1|N<3>,1|O<1>,5|C<3>}	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]S[5])(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,2|O<1>,5|C<3>}	S[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]N[5]){1|H<1>,1|O<1>,5|C<3>}	126.6540	0.000	1	126.6540	0.000	1	126.6540	0.000	1	126.6540	0.000	1	126.6540	0.000	1	123.3390	21.978	2
486	486	892	0:SP3_SP3_SP3	C[3]	C[3]	N	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:H-1:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	N(C[3]C[3]2H)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	N(C[3]C[3]2H)(H)3	116.8910	0.000	1	116.8910	0.000	1	117.8427	3.788	43	117.8427	3.788	43	117.7985	3.785	44	117.7985	3.785	44
486	486	892	0:SP3_SP3_SP3	C[3]	C[3]	N	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:H-1:H-1:H-1:	C[3](C[3]C[3]HH)2(NH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	N(C[3]C[3]2H)(H)3	C[3](C[3]C[3]HH)2(NH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	N(C[3]C[3]2H)(H)3	117.8653	1.964	42	117.8653	3.857	42	117.8427	3.788	43	117.8427	3.788	43	117.7985	3.785	44	117.7985	3.785	44
486	486	892	0:SP3_SP3_SP3	C[3]	C[3]	N	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:H-1:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	N(C[3]C[3]2H)(H)3	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	N(C[3]C[3]2H)(H)3	115.9010	0.000	1	115.9010	0.000	1	115.9010	0.000	1	115.9010	0.000	1	117.7985	3.785	44	117.7985	3.785	44
486	486	893	0:SP3_SP2_SP3	C[3,5]	C[3,5]	O	4:4:4:2:	4:4:4:1:	4:3:	C[3,5]-4:C[3,5]-4:C[3]-4:O-2:	C[3,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,5]-4:C-3:	C[3,5](C[3,5]C[3,5,6]C[3,6]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(OC)	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[3,5]C[3,5]C[3]O)(H)	O(C[3,5]C[3,5]2C[3])(CC[6a]O)	C[3,5](C[3,5]C[3,5,6]C[3,6]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(OC){1|C<4>,2|C<3>,2|H<1>}	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[3,5]C[3,5]C[3]O)(H){2|C<4>,3|C<3>,7|H<1>}	O(C[3,5]C[3,5]2C[3])(CC[6a]O)	120.3270	0.371	2	120.3270	0.137	2	120.3270	0.137	2	120.0043	0.381	3	118.6398	3.704	5	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3,5]	C[3,5]	O	4:4:4:2:	4:4:4:1:	4:3:	C[3,5]-4:C[5]-4:C[3]-4:O-2:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C-3:	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(OC)	C[3,5](C[3,5]C[3]C[5]O)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	O(C[3,5]C[3,5]C[3]C[5])(CCO)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(OC){1|O<2>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]O)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|H<1>}	O(C[3,5]C[3,5]C[3]C[5])(CCO)	119.3590	0.000	1	119.3590	0.000	1	119.3590	0.000	1	120.0043	0.381	3	118.6398	3.704	5	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3,5]	C[3,5]	O	4:4:4:2:	4:4:4:4:	4:3:	C[3,5]-4:C[3,5]-4:C[3]-4:O-2:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:C-3:	C[3,5](C[3,5]C[3,5,6]C[3,6]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(OC)	C[3,5](C[3,5]C[3,5]C[3]O)(C[5]C[3,5,6]HH)(C[3]C[3,5]HH)(CH3)	O(C[3,5]C[3,5]2C[3])(CC[6a]O)	C[3,5](C[3,5]C[3,5,6]C[3,6]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(OC){1|C<4>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3,5]C[3]O)(C[5]C[3,5,6]HH)(C[3]C[3,5]HH)(CH3){1|H<1>,2|C<4>}	O(C[3,5]C[3,5]2C[3])(CC[6a]O)	116.5930	0.298	2	116.5930	0.089	2	116.5930	0.089	2	116.5930	0.089	2	118.6398	3.704	5	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3,5]	C[3]	O	4:4:4:2:	4:4:1:1:	4:3:	C[3,5]-4:C[3,5]-4:C[3]-4:O-2:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C-3:	C[3,5](C[3,5]C[3,5,6]C[3,6]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(OC)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]2O)(H)2	O(C[3,5]C[3,5]2C[3])(CC[6a]O)	C[3,5](C[3,5]C[3,5,6]C[3,6]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(OC){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]2O)(H)2{2|C<4>,3|H<1>}	O(C[3,5]C[3,5]2C[3])(CC[6a]O)	116.4270	0.023	2	116.4270	0.001	2	116.4270	0.001	2	116.4270	0.001	2	116.6460	0.144	3	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3,5]	C[3]	O	4:4:4:2:	4:4:3:1:	4:3:	C[3,5]-4:C[5]-4:C[3]-4:O-2:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C-3:	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(OC)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H)	O(C[3,5]C[3,5]C[3]C[5])(CCO)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(OC){1|O<2>,2|C<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	O(C[3,5]C[3,5]C[3]C[5])(CCO)	117.0840	0.000	1	117.0840	0.000	1	117.0840	0.000	1	117.0840	0.000	1	116.6460	0.144	3	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3,6]	C[3,6]	O	4:2:2:2:	4:4:2:2:	4:3:	C[3,6]-4:N[3]-2:O[6]-2:O-2:	C[6]-4:C[3,6]-4:N[3]-2:C-2:	C[3,6]-4:C-3:	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6])(O[6]C[6,6])(OC)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6])(CN)	O(C[3,6]C[3,6]N[3]O[6])(CCO)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6])(O[6]C[6,6])(OC){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6])(CN){4|C<3>}	O(C[3,6]C[3,6]N[3]O[6])(CCO)	122.2550	0.000	1	122.2550	0.000	1	122.2550	0.000	1	122.2550	0.000	1	119.4879	14.063	10	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3,6]	C[3,6]	O	4:3:2:2:	4:4:3:2:	4:3:	C[3,6]-4:N[3]-3:O[6]-2:O-2:	C[3,6]-4:C[6]-4:N[3]-3:C-2:	C[3,6]-4:C-3:	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6a])(OC)	C[3,6](C[3,6]N[3]O[6]O)(C[6]C[6,6a]CH)(N[3]C[3,6]H)(CN)	O(C[3,6]C[3,6]N[3]O[6])(CCO)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6a])(OC){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[3,6]N[3]O[6]O)(C[6]C[6,6a]CH)(N[3]C[3,6]H)(CN){2|C<3>}	O(C[3,6]C[3,6]N[3]O[6])(CCO)	121.8550	0.000	1	121.8550	0.000	1	121.8550	0.000	1	120.9557	2.560	4	119.4879	14.063	10	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3,6]	C[3,6]	O	4:3:2:2:	4:4:3:2:	4:3:	C[3,6]-4:N[3]-3:O[6]-2:O-2:	C[6]-4:C[3,6]-4:N[3]-3:C-2:	C[3,6]-4:C-3:	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN)	O(C[3,6]C[3,6]N[3]O[6])(CCO)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN){4|C<3>}	O(C[3,6]C[3,6]N[3]O[6])(CCO)	121.1340	0.000	1	121.1340	0.000	1	120.6560	3.301	3	120.9557	2.560	4	119.4879	14.063	10	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3,6]	C[3,6]	O	4:3:2:2:	4:4:3:2:	4:3:	C[3,6]-4:N[3]-3:O[6]-2:O-2:	C[6]-4:C[3,6]-4:N[3]-3:C-2:	C[3,6]-4:C-3:	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6a])(OC)	C[3,6](C[6]C[6,6a]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN)	O(C[3,6]C[3,6]N[3]O[6])(CCO)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6a])(OC){1|H<1>,3|C<3>}	C[3,6](C[6]C[6,6a]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN){4|C<3>}	O(C[3,6]C[3,6]N[3]O[6])(CCO)	120.4170	2.502	2	120.4170	6.259	2	120.6560	3.301	3	120.9557	2.560	4	119.4879	14.063	10	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3,6]	C[3,6]	O	4:3:2:2:	4:4:3:3:	4:3:	C[3,6]-4:N[3]-3:O[6]-2:O-2:	C[6]-4:C[3,6]-4:N[3]-3:C-3:	C[3,6]-4:C-3:	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(COO)	O(C[3,6]C[3,6]N[3]O[6])(CC[6]O)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC){1|H<1>,3|C<3>}	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(COO){4|C<3>}	O(C[3,6]C[3,6]N[3]O[6])(CC[6]O)	124.4930	0.000	1	124.4930	0.000	1	124.4930	0.000	1	124.4930	0.000	1	119.4879	14.063	10	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3,6]	C[3,6]	O	4:4:4:2:	4:4:4:1:	4:3:	C[3,6]-4:C[3]-4:C[6]-4:O-2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C-3:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(OC)	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	O(C[3,6]C[3,6]C[3]C[6])(CCO)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(OC){1|C<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CCO)	114.7060	4.681	2	114.7060	21.912	2	116.0770	10.341	4	116.0770	10.341	4	119.4879	14.063	10	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3,6]	C[3,6]	O	4:4:4:2:	4:4:4:1:	4:3:	C[3,6]-4:C[3]-4:C[6]-4:O-2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C-3:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(OC)	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	O(C[3,6]C[3,6]C[3]C[6])(CCO)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(OC){1|C<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|H<1>,2|C<4>,2|O<2>}	O(C[3,6]C[3,6]C[3]C[6])(CCO)	117.4480	1.261	2	117.4480	1.591	2	116.0770	10.341	4	116.0770	10.341	4	119.4879	14.063	10	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3,6]	C[3]	O	4:4:4:2:	4:4:4:4:	4:3:	C[3,6]-4:C[3]-4:C[6]-4:O-2:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C-3:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(OC)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2	O(C[3,6]C[3,6]C[3]C[6])(CCO)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(OC){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2{1|C<3>,2|C<4>,3|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CCO)	111.8625	0.781	2	111.8625	0.611	2	112.3135	0.929	4	112.3135	0.929	4	112.3135	0.929	4	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3,6]	C[3]	O	4:4:4:2:	4:4:4:4:	4:3:	C[3,6]-4:C[3]-4:C[6]-4:O-2:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C-3:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(OC)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2	O(C[3,6]C[3,6]C[3]C[6])(CCO)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(OC){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CCO)	112.7645	1.167	2	112.7645	1.363	2	112.3135	0.929	4	112.3135	0.929	4	112.3135	0.929	4	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3,5]	O	4:4:2:1:	4:4:4:2:	4:3:	C[3,5]-4:C[3]-4:O-2:H-1:	C[5,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3]-4:C-3:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(OC)(H)	C[3,5](C[5,5]C[5,5]O[5]H)(C[3]C[3]HH)(C[3]C[3]HO)(O[5]C[5])	O(C[3]C[3,5]C[3]H)(CCO)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(OC)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[5,5]C[5,5]O[5]H)(C[3]C[3]HH)(C[3]C[3]HO)(O[5]C[5]){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	O(C[3]C[3,5]C[3]H)(CCO)	117.0755	0.647	2	117.0755	0.419	2	117.0755	0.419	2	117.0755	0.419	2	117.0755	0.419	2	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3,6]	O	4:4:2:1:	3:4:4:4:	4:3:	C[3,6]-4:C[3]-4:O-2:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:C-3:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(OC)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HH)	O(C[3]C[3,6]C[3]H)(CC[6a]O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(OC)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	O(C[3]C[3,6]C[3]H)(CC[6a]O)	119.1980	0.000	1	119.1980	0.000	1	119.1980	0.000	1	119.1980	0.000	1	118.7035	0.489	2	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3,6]	O	4:4:2:1:	4:4:4:2:	4:3:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C[6]-4:O[6]-2:	C[3]-4:C-3:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(OC)(H)	C[3,6](C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HO)(O[6]C[6])	O(C[3]C[3,6]C[3]H)(CC[5,5,6]O)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(OC)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HO)(O[6]C[6]){1|C<4>,2|H<1>,2|O<2>}	O(C[3]C[3,6]C[3]H)(CC[5,5,6]O)	118.2090	0.000	1	118.2090	0.000	1	118.2090	0.000	1	118.2090	0.000	1	118.7035	0.489	2	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:2:1:	3:4:4:3:	3:4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O)	O(C[6a]C[6a]2)(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O){2|C<3>,2|H<1>}	O(C[6a]C[6a]2)(C[3]C[3]2H)	115.8620	0.000	1	115.8620	0.000	1	115.0040	1.472	2	115.0040	1.472	2	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:2:1:	3:4:4:3:	3:4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O)	O(C[6a]C[6a]2)(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O){2|C<3>,2|H<1>}	O(C[6a]C[6a]2)(C[3]C[3]2H)	114.1460	0.000	1	114.1460	0.000	1	115.0040	1.472	2	115.0040	1.472	2	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:2:1:	3:4:4:4:	4:3:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CH3)	O(C[3]C[3]2H)(CC[6a]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CH3){2|C<3>,2|H<1>}	O(C[3]C[3]2H)(CC[6a]O)	119.5750	0.000	1	119.5750	0.000	1	119.5750	0.000	1	119.5750	0.000	1	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:1:1:	3:4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[6a]-3:C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	O(C[6a]C[6a]2)(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	O(C[6a]C[6a]2)(C[3]C[3]2H)	119.4440	0.000	1	119.4440	0.000	1	119.4440	0.000	1	118.4863	0.777	3	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:1:1:	3:4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	O(C[6a]C[6a]2)(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	O(C[6a]C[6a]2)(C[3]C[3]2H)	118.0075	0.422	2	118.0075	0.178	2	118.0075	0.178	2	118.4863	0.777	3	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:1:1:	4:3:	C[3,5]-4:C[3]-4:O-2:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(OC)(H)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HO)(H)2	O(C[3]C[3,5]C[3]H)(CCO)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(OC)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HO)(H)2{1|H<1>,1|O<2>,2|C<4>}	O(C[3]C[3,5]C[3]H)(CCO)	114.1330	0.349	2	114.1330	0.122	2	114.1330	0.122	2	114.9182	4.592	5	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:1:1:	4:3:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(OC)(H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HO)(H)2	O(C[3]C[3,6]C[3]H)(CC[5,5,6]O)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(OC)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HO)(H)2{1|H<1>,1|O<2>,2|C<4>}	O(C[3]C[3,6]C[3]H)(CC[5,5,6]O)	112.8060	0.000	1	112.8060	0.000	1	113.9335	2.543	2	114.9182	4.592	5	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:1:1:	4:3:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(OC)(H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HO)(H)2	O(C[3]C[3,6]C[3]H)(CC[6a]O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(OC)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HO)(H)2{1|C<4>,2|C<3>,2|H<1>}	O(C[3]C[3,6]C[3]H)(CC[6a]O)	115.0610	0.000	1	115.0610	0.000	1	113.9335	2.543	2	114.9182	4.592	5	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:1:1:	4:3:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	O(C[3]C[3]2H)(CC[6a]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	O(C[3]C[3]2H)(CC[6a]O)	118.4580	0.000	1	118.4580	0.000	1	118.4580	0.000	1	114.9182	4.592	5	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:3:1:	3:4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	O(C[6a]C[6a]2)(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	O(C[6a]C[6a]2)(C[3]C[3]2H)	115.6870	0.000	1	115.6870	0.000	1	115.6870	0.000	1	115.6870	0.000	1	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:3:2:	4:4:1:1:	4:3:	C[3]-4:C[3]-4:N-3:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NHS)(OC)	C[3](C[3]C[3]CC)(C[3]C[3]NO)(H)2	O(C[3]C[3]2N)(CCO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NHS)(OC)	C[3](C[3]C[3]CC)(C[3]C[3]NO)(H)2	O(C[3]C[3]2N)(CCO)	116.1430	0.000	1	116.1430	0.000	1	116.1430	0.000	1	116.1430	0.000	1	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:3:2:	4:4:4:4:	4:3:	C[3]-4:C[3]-4:N-3:O-2:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NHS)(OC)	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	O(C[3]C[3]2N)(CCO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NHS)(OC)	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	O(C[3]C[3]2N)(CCO)	115.3400	0.000	1	115.3400	0.000	1	115.3400	0.000	1	115.3400	0.000	1	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:4:2:	4:4:1:1:	4:2:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-2:	C[3](C[3]C[3]HH)2(CC[6]CH)(ON)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	O(C[3]C[3]2C)(NC)	C[3](C[3]C[3]HH)2(CC[6]CH)(ON)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	O(C[3]C[3]2C)(NC)	113.6420	2.802	2	113.6420	7.849	2	113.6420	7.849	2	113.6420	7.849	2	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:4:2:	4:4:1:1:	4:3:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(OC)	C[3](C[3]C[3]CO)2(H)2	O(C[3]C[3]2C)(CCO)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(OC)	C[3](C[3]C[3]CO)2(H)2	O(C[3]C[3]2C)(CCO)	117.6010	0.771	2	117.6010	0.594	2	117.6010	0.594	2	116.8887	3.934	6	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:4:2:	4:4:1:1:	4:3:	C[3]-4:C[3]-4:C[3]-4:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:	C[3](C[3]C[3]2O)(C[3]C[3]HH)2(OC)	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	O(C[3]C[3]3)(CC[6a]O)	C[3](C[3]C[3]2O)(C[3]C[3]HH)2(OC){4|H<1>}	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	O(C[3]C[3]3)(CC[6a]O)	116.5325	2.419	4	116.5325	5.851	4	116.5325	5.851	4	116.8887	3.934	6	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:4:2:	4:4:4:2:	4:3:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C-3:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(OC)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(OC)	O(C[3]C[3]2C)(CCO)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(OC)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(OC)	O(C[3]C[3]2C)(CCO)	113.6535	0.828	2	113.6535	0.686	2	113.6535	0.686	2	112.3758	2.463	4	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP2_SP3	C[3]	C[3]	O	4:4:4:2:	4:4:4:2:	4:3:	C[3]-4:C[3]-4:C[3]-4:O-2:	C[3]-4:C[3]-4:C[3]-4:O-2:	C[3]-4:C-3:	C[3](C[3]C[3]2O)(C[3]C[3]HH)2(OC)	C[3](C[3]C[3]2O)(C[3]C[3]HH)2(OC)	O(C[3]C[3]3)(CC[6a]O)	C[3](C[3]C[3]2O)(C[3]C[3]HH)2(OC){4|H<1>}	C[3](C[3]C[3]2O)(C[3]C[3]HH)2(OC){4|H<1>}	O(C[3]C[3]3)(CC[6a]O)	111.0980	0.414	2	111.0980	0.172	2	111.0980	0.172	2	112.3758	2.463	4	115.5739	6.388	26	116.6106	10.185	52
486	486	893	0:SP3_SP3_SP3	C[3,5,5]	C[3,5,5,6]	O	4:4:4:2:	4:4:4:4:	4:4:	C[3,5,5,6]-4:C[3,5]-4:C[5,5]-4:O-2:	C[5,5,6]-4:C[5,5,6]-4:C[3,5,5]-4:C[3,5]-4:	C[3,5,5]-4:C-4:	C[3,5,5](C[3,5,5,6]C[5,5,6]2C[3,5])(C[3,5]C[3,5,5,6]C[5]H)(C[5,5]C[5]2H)(OC)	C[3,5,5,6](C[5,5,6]C[5,5,3x6]C[5]H)(C[5,5,6]C[5,5,6]C[5,6]H)(C[3,5,5]C[3,5]C[5,5]O)(C[3,5]C[3,5,5]C[5]H)	O(C[3,5,5]C[3,5,5,6]C[3,5]C[5,5])(CH3)	C[3,5,5](C[3,5,5,6]C[5,5,6]2C[3,5])(C[3,5]C[3,5,5,6]C[5]H)(C[5,5]C[5]2H)(OC){3|C<4>,6|H<1>}	C[3,5,5,6](C[5,5,6]C[5,5,3x6]C[5]H)(C[5,5,6]C[5,5,6]C[5,6]H)(C[3,5,5]C[3,5]C[5,5]O)(C[3,5]C[3,5,5]C[5]H){1|C<3>,1|N<3>,2|C<4>,7|H<1>}	O(C[3,5,5]C[3,5,5,6]C[3,5]C[5,5])(CH3)	122.2710	0.098	2	122.2710	0.010	2	122.2710	0.010	2	122.2710	0.010	2	122.2710	0.010	2	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,5,5]	C[3,5]	O	4:4:4:2:	4:4:3:1:	4:4:	C[3,5,5,6]-4:C[3,5]-4:C[5,5]-4:O-2:	C[3,5,5,6]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C-4:	C[3,5,5](C[3,5,5,6]C[5,5,6]2C[3,5])(C[3,5]C[3,5,5,6]C[5]H)(C[5,5]C[5]2H)(OC)	C[3,5](C[3,5,5,6]C[3,5,5]C[5,5,6]2)(C[3,5,5]C[3,5,5,6]C[5,5]O)(C[5]C[5]H)(H)	O(C[3,5,5]C[3,5,5,6]C[3,5]C[5,5])(CH3)	C[3,5,5](C[3,5,5,6]C[5,5,6]2C[3,5])(C[3,5]C[3,5,5,6]C[5]H)(C[5,5]C[5]2H)(OC){3|C<4>,6|H<1>}	C[3,5](C[3,5,5,6]C[3,5,5]C[5,5,6]2)(C[3,5,5]C[3,5,5,6]C[5,5]O)(C[5]C[5]H)(H){4|C<4>,4|H<1>}	O(C[3,5,5]C[3,5,5,6]C[3,5]C[5,5])(CH3)	124.4645	0.428	2	124.4645	0.183	2	124.4645	0.183	2	124.4645	0.183	2	124.4645	0.183	2	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,5,6]	C[3,5]	O	4:4:4:2:	4:4:3:1:	4:4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:O-2:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5,6]-4:C-4:	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]O)(OC)	C[3,5](C[3,5,6]C[3,6]C[5,6]O)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]O)(H)	O(C[3,5,6]C[3,5]C[3,6]C[5,6])(CH3)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]O)(OC){1|O<1>,3|C<4>,3|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5,6]O)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]O)(H){1|H<1>,1|O<2>,4|C<4>}	O(C[3,5,6]C[3,5]C[3,6]C[5,6])(CH3)	119.6130	0.000	1	119.6130	0.000	1	119.6130	0.000	1	119.6130	0.000	1	119.6130	0.000	1	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,5,6]	C[3,6]	O	4:4:4:2:	4:4:4:1:	4:4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:O-2:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C-4:	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]O)(OC)	C[3,6](C[3,5,6]C[3,5]C[5,6]O)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H)	O(C[3,5,6]C[3,5]C[3,6]C[5,6])(CH3)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]O)(OC){1|O<1>,3|C<4>,3|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]O)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	O(C[3,5,6]C[3,5]C[3,6]C[5,6])(CH3)	121.7270	0.000	1	121.7270	0.000	1	121.7270	0.000	1	121.7270	0.000	1	121.7270	0.000	1	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,5]	C[3,5]	O	4:4:4:2:	4:4:4:1:	4:4:	C[5,5]-4:C[3,5]-4:C[3]-4:O-2:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:Si-4:	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(OSi)	C[3,5](C[3,5]C[5,5]C[3]O)(C[3]C[3,5]HH)(C[5]C[5,5]HH)(H)	O(C[3,5]C[3,5]C[5,5]C[3])(SiC3)	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(OSi){1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,5]C[3]O)(C[3]C[3,5]HH)(C[5]C[5,5]HH)(H){1|C<4>,1|H<1>,2|O<2>}	O(C[3,5]C[3,5]C[5,5]C[3])(SiC3)	122.2430	2.182	2	122.2430	4.762	2	122.2430	4.762	2	122.2430	4.762	2	122.2430	4.762	2	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,5]	C[3]	O	4:4:4:2:	4:4:1:1:	4:4:	C[5,5]-4:C[3,5]-4:C[3]-4:O-2:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:Si-4:	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(OSi)	C[3](C[3,5]C[3,5]C[5,5]O)(C[3,5]C[3,5]C[5]H)(H)2	O(C[3,5]C[3,5]C[5,5]C[3])(SiC3)	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(OSi){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,5]O)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,1|O<2>,3|H<1>}	O(C[3,5]C[3,5]C[5,5]C[3])(SiC3)	119.6310	1.986	2	119.6310	3.942	2	119.6310	3.942	2	119.6310	3.942	2	119.6310	3.942	2	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3,4,6]	O	4:4:4:2:	4:4:4:1:	4:1:	C[3,4,6]-4:C[3,4,6]-4:C[6]-4:O-2:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:H-1:	C[3,6]-4:H-1:	C[3,6](C[3,4,6]C[3,4,6]C[4,6,6]N[6])(C[3,4,6]C[3,4,6]C[4,6,6]H)(C[6]C[6]HH)(OH)	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]N[6])(C[4,6,6]C[4,6,6]C[6]N[6])(C[3,6]C[3,4,6]C[6]O)(H)	O(C[3,6]C[3,4,6]2C[6])(H)	C[3,6](C[3,4,6]C[3,4,6]C[4,6,6]N[6])(C[3,4,6]C[3,4,6]C[4,6,6]H)(C[6]C[6]HH)(OH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]N[6])(C[4,6,6]C[4,6,6]C[6]N[6])(C[3,6]C[3,4,6]C[6]O)(H){2|C<3>,4|C<4>,5|H<1>}	O(C[3,6]C[3,4,6]2C[6])(H)	114.0750	0.000	1	114.0750	0.000	1	114.0750	0.000	1	114.5585	0.468	2	114.4407	0.275	3	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3,4,6]	O	4:4:4:2:	4:4:4:1:	4:1:	C[3,4,6]-4:C[3,4]-4:C[6]-4:O-2:	C[4,6,6]-4:C[3,4]-4:C[3,6]-4:H-1:	C[3,6]-4:H-1:	C[3,6](C[3,4,6]C[4,6,6]C[3,4]H)(C[3,4]C[3,4,6]C[4]C)(C[6]C[6]HH)(OH)	C[3,4,6](C[4,6,6]C[6,6]C[4]C[6])(C[3,4]C[3,6]C[4]C)(C[3,6]C[3,4]C[6]O)(H)	O(C[3,6]C[3,4,6]C[3,4]C[6])(H)	C[3,6](C[3,4,6]C[4,6,6]C[3,4]H)(C[3,4]C[3,4,6]C[4]C)(C[6]C[6]HH)(OH){2|C<4>,4|H<1>}	C[3,4,6](C[4,6,6]C[6,6]C[4]C[6])(C[3,4]C[3,6]C[4]C)(C[3,6]C[3,4]C[6]O)(H){4|C<4>,6|H<1>}	O(C[3,6]C[3,4,6]C[3,4]C[6])(H)	115.0420	0.000	1	115.0420	0.000	1	115.0420	0.000	1	114.5585	0.468	2	114.4407	0.275	3	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3,4,6]	O	4:4:4:2:	4:4:4:3:	4:1:	C[3,4,6]-4:C[3,4,6]-4:C[6]-4:O-2:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:N[6]-3:	C[3,6]-4:H-1:	C[3,6](C[3,4,6]C[3,4,6]C[4,6,6]N[6])(C[3,4,6]C[3,4,6]C[4,6,6]H)(C[6]C[6]HH)(OH)	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]H)(C[4,6,6]C[4,6,6]C[6,6]H)(C[3,6]C[3,4,6]C[6]O)(N[6]C[6]C)	O(C[3,6]C[3,4,6]2C[6])(H)	C[3,6](C[3,4,6]C[3,4,6]C[4,6,6]N[6])(C[3,4,6]C[3,4,6]C[4,6,6]H)(C[6]C[6]HH)(OH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]H)(C[4,6,6]C[4,6,6]C[6,6]H)(C[3,6]C[3,4,6]C[6]O)(N[6]C[6]C){1|N<3>,3|C<4>,6|H<1>}	O(C[3,6]C[3,4,6]2C[6])(H)	114.2050	0.000	1	114.2050	0.000	1	114.2050	0.000	1	114.2050	0.000	1	114.4407	0.275	3	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3,4]	O	4:4:4:2:	4:4:4:4:	4:1:	C[3,4,6]-4:C[3,4]-4:C[6]-4:O-2:	C[3,4,6]-4:C[3,6]-4:C[4]-4:C-4:	C[3,6]-4:H-1:	C[3,6](C[3,4,6]C[4,6,6]C[3,4]H)(C[3,4]C[3,4,6]C[4]C)(C[6]C[6]HH)(OH)	C[3,4](C[3,4,6]C[4,6,6]C[3,6]H)(C[3,6]C[3,4,6]C[6]O)(C[4]C[4,6,6]HH)(CH3)	O(C[3,6]C[3,4,6]C[3,4]C[6])(H)	C[3,6](C[3,4,6]C[4,6,6]C[3,4]H)(C[3,4]C[3,4,6]C[4]C)(C[6]C[6]HH)(OH){2|C<4>,4|H<1>}	C[3,4](C[3,4,6]C[4,6,6]C[3,6]H)(C[3,6]C[3,4,6]C[6]O)(C[4]C[4,6,6]HH)(CH3){2|H<1>,3|C<4>}	O(C[3,6]C[3,4,6]C[3,4]C[6])(H)	110.3440	0.000	1	110.3440	0.000	1	110.3440	0.000	1	110.3440	0.000	1	110.3440	0.000	1	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3,6]	O	4:2:3:2:	4:2:3:4:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:O-2:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(OC)	C[3,6](C[3,6]C[6]O[3]O)(O[3]C[3,6])(C[6]C[6]O)(CCHH)	O(C[3,6]C[3,6]C[6]O[3])(CH3)	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(OC){1|C<3>,1|H<1>,1|O<1>}	C[3,6](C[3,6]C[6]O[3]O)(O[3]C[3,6])(C[6]C[6]O)(CCHH){1|C<3>,1|N<3>,1|O<1>}	O(C[3,6]C[3,6]C[6]O[3])(CH3)	117.8825	0.821	2	117.8825	0.674	2	117.8825	0.674	2	117.8825	0.674	2	117.0206	4.149	16	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3,6]	O	4:3:2:2:	4:4:4:2:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:O-2:	C[3,6]-4:C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3,6]C[6]O[3])(C[6]C[6,6a]O)(O[3]C[3,6])(OC)	C[3,6](C[3,6]C[3,6]C[6]O[3])(C[3,6]C[6]O[3]O)(C[6]C[6,6a]HO)(O[3]C[3,6])	O(C[3,6]C[3,6]C[6]O[3])(CH3)	C[3,6](C[3,6]C[3,6]C[6]O[3])(C[6]C[6,6a]O)(O[3]C[3,6])(OC){1|H<1>,2|C<3>,2|C<4>,2|O<2>}	C[3,6](C[3,6]C[3,6]C[6]O[3])(C[3,6]C[6]O[3]O)(C[6]C[6,6a]HO)(O[3]C[3,6]){1|H<1>,1|O<1>,2|O<2>,4|C<3>}	O(C[3,6]C[3,6]C[6]O[3])(CH3)	117.0692	0.266	8	117.0692	0.071	8	117.0692	0.071	8	117.0692	0.071	8	117.0206	4.149	16	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3,6]	O	4:4:3:2:	4:4:4:1:	4:4:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]C)(OC)	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Br2)(C[6]C[6]HH)(H)	O(C[3,6]C[3,6]C[3]C[6])(CCHH)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]C)(OC){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Br2)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CCHH)	117.5500	0.000	1	117.5500	0.000	1	117.4767	0.005	3	117.4767	0.005	3	117.0206	4.149	16	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3,6]	O	4:4:3:2:	4:4:4:1:	4:4:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC)	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H)	O(C[3,6]C[3,6]C[3]C[6])(CCHH)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CCHH)	117.4140	0.000	1	117.4140	0.000	1	117.4767	0.005	3	117.4767	0.005	3	117.0206	4.149	16	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3,6]	O	4:4:3:2:	4:4:4:1:	4:4:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC)	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H)	O(C[3,6]C[3,6]C[3]C[6])(CH3)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CH3)	117.4660	0.000	1	117.4660	0.000	1	117.4767	0.005	3	117.4767	0.005	3	117.0206	4.149	16	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3,6]	O	4:4:3:2:	4:4:4:3:	4:4:	C[3,6]-4:C[3]-4:N[6]-3:O-2:	C[3,6]-4:C[3]-4:C[6]-4:C-3:	C[3,6]-4:Si-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi)	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO)	O(C[3,6]C[3,6]C[3]N[6])(SiC3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi){1|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO){1|N<2>,2|C<3>}	O(C[3,6]C[3,6]C[3]N[6])(SiC3)	121.8970	0.000	1	121.8970	0.000	1	121.8970	0.000	1	121.8970	0.000	1	117.0206	4.149	16	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3,6]	O	4:4:4:2:	4:4:4:1:	4:4:	C[3,6]-4:C[3]-4:C[6]-4:O-2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[5,6]HH)(OC)	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[5,6]HH)(H)	O(C[3,6]C[3,6]C[3]C[6])(CH3)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[5,6]HH)(OC){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[5,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CH3)	113.1730	0.000	1	113.1730	0.000	1	113.1730	0.000	1	112.8415	0.220	2	117.0206	4.149	16	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3,6]	O	4:4:4:2:	4:4:4:1:	4:4:	C[3,6]-4:C[6]-4:C[3]-4:O-2:	C[3,6]-4:C[6]-4:C[3]-4:H-1:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[3,5,6]HH)(C[3]C[3,6]Cl2)(OC)	C[3,6](C[3,6]C[3]C[6]O)(C[6]C[3,5,6]HH)(C[3]C[3,6]Cl2)(H)	O(C[3,6]C[3,6]C[3]C[6])(CH3)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[3,5,6]HH)(C[3]C[3,6]Cl2)(OC){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]O)(C[6]C[3,5,6]HH)(C[3]C[3,6]Cl2)(H){2|H<1>,3|C<4>}	O(C[3,6]C[3,6]C[3]C[6])(CH3)	112.5100	0.000	1	112.5100	0.000	1	112.5100	0.000	1	112.8415	0.220	2	117.0206	4.149	16	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3]	O	4:4:3:2:	4:4:1:1:	4:4:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]C)(OC)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Br)2	O(C[3,6]C[3,6]C[3]C[6])(CCHH)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]C)(OC){1|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Br)2{1|C<3>,2|C<4>,2|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CCHH)	113.0770	0.000	1	113.0770	0.000	1	113.0770	0.000	1	114.8192	8.790	4	114.9550	5.413	6	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3]	O	4:4:3:2:	4:4:1:1:	4:4:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	O(C[3,6]C[3,6]C[3]C[6])(CCHH)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC){1|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2{1|C<3>,2|C<4>,2|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CCHH)	113.1360	0.000	1	113.1360	0.000	1	113.4815	0.239	2	114.8192	8.790	4	114.9550	5.413	6	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3]	O	4:4:3:2:	4:4:1:1:	4:4:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	O(C[3,6]C[3,6]C[3]C[6])(CH3)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC){1|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2{1|C<3>,2|C<4>,2|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CH3)	113.8270	0.000	1	113.8270	0.000	1	113.4815	0.239	2	114.8192	8.790	4	114.9550	5.413	6	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3]	O	4:4:3:2:	4:4:1:1:	4:4:	C[3,6]-4:C[3]-4:N[6]-3:O-2:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:Si-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]O)(H)2	O(C[3,6]C[3,6]C[3]N[6])(SiC3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi){1|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]O)(H)2{1|N<2>,2|C<3>,2|H<1>}	O(C[3,6]C[3,6]C[3]N[6])(SiC3)	119.2370	0.000	1	119.2370	0.000	1	119.2370	0.000	1	114.8192	8.790	4	114.9550	5.413	6	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3]	O	4:4:4:2:	4:4:1:1:	4:4:	C[3,6]-4:C[3]-4:C[6]-4:O-2:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[5,6]HH)(OC)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	O(C[3,6]C[3,6]C[3]C[6])(CH3)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[5,6]HH)(OC){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2{2|C<3>,4|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CH3)	115.7140	0.000	1	115.7140	0.000	1	115.7140	0.000	1	115.2265	0.475	2	114.9550	5.413	6	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3,6]	C[3]	O	4:4:4:2:	4:4:1:1:	4:4:	C[3,6]-4:C[6]-4:C[3]-4:O-2:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[3,5,6]HH)(C[3]C[3,6]Cl2)(OC)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	O(C[3,6]C[3,6]C[3]C[6])(CH3)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[3,5,6]HH)(C[3]C[3,6]Cl2)(OC){2|H<1>,3|C<4>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2{2|C<4>,4|H<1>}	O(C[3,6]C[3,6]C[3]C[6])(CH3)	114.7390	0.000	1	114.7390	0.000	1	114.7390	0.000	1	115.2265	0.475	2	114.9550	5.413	6	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3,5,6]	O	4:4:2:1:	4:4:4:1:	4:4:	C[3,5,6]-4:C[3,5,6]-4:O-2:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:Cl-1:	C[3]-4:C-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(OC)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HO)(Cl)	O(C[3]C[3,5,6]2H)(CH3)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(OC)(H){1|O<2>,4|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HO)(Cl){5|C<3>}	O(C[3]C[3,5,6]2H)(CH3)	118.2540	0.000	1	118.2540	0.000	1	118.2540	0.000	1	116.7955	4.254	2	115.9253	4.399	3	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3,5,6]	O	4:4:2:1:	4:4:4:1:	4:4:	C[3,5,6]-4:C[3,5,6]-4:O-2:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3]-4:C-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(OC)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HO)(H)	O(C[3]C[3,5,6]2H)(CH3)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(OC)(H){1|O<2>,4|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HO)(H){5|C<3>}	O(C[3]C[3,5,6]2H)(CH3)	115.3370	0.000	1	115.3370	0.000	1	115.3370	0.000	1	116.7955	4.254	2	115.9253	4.399	3	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3,5,6]	O	4:4:3:2:	4:3:4:4:	4:4:	C[3,5,6]-4:C[3]-4:C[6a]-3:O-2:	C[5,5,6]-4:C[5,6]-3:C[3]-4:C[3]-4:	C[3]-4:C-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(OC)	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(C[3]C[6a]C[3]O)(C[3]C[3]HH)	O(C[3]C[3,5,6]C[6a]C[3])(CH3)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(OC){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(C[3]C[6a]C[3]O)(C[3]C[3]HH){1|C<4>,2|C<3>,5|H<1>}	O(C[3]C[3,5,6]C[6a]C[3])(CH3)	114.1850	0.000	1	114.1850	0.000	1	114.1850	0.000	1	114.1850	0.000	1	115.9253	4.399	3	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3,5]	O	4:4:2:2:	3:3:4:4:	4:4:	C[3,5]-4:C[3]-4:O-2:O-2:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3]-4:C-4:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CC)(OC)2	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CC)(C[3]C[3]OO)	O(C[3]C[3,5]C[3]O)(CH3)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CC)(OC)2{4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CC)(C[3]C[3]OO){2|H<1>,4|C<3>}	O(C[3]C[3,5]C[3]O)(CH3)	117.8192	2.330	4	117.8192	5.427	4	117.8192	5.427	4	117.8192	5.427	4	117.8192	5.427	4	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3,6,6]	O	4:2:2:2:	4:4:4:2:	4:4:	C[3,6,6]-4:S[3]-2:O-2:O-2:	C[3x6]-4:C[3x6]-4:C[3]-4:S[3]-2:	C[3]-4:C-4:	C[3](C[3,6,6]C[3x6]2S[3])(S[3]C[3,6,6])(OC)2	C[3,6,6](C[3x6]C[6,6]2H)2(C[3]S[3]OO)(S[3]C[3])	O(C[3]C[3,6,6]S[3]O)(CH3)	C[3](C[3,6,6]C[3x6]2S[3])(S[3]C[3,6,6])(OC)2{2|H<1>,4|C<4>}	C[3,6,6](C[3x6]C[6,6]2H)2(C[3]S[3]OO)(S[3]C[3]){2|C<4>,8|H<1>}	O(C[3]C[3,6,6]S[3]O)(CH3)	116.8248	1.561	6	116.8248	2.437	6	116.8248	2.437	6	116.8248	2.437	6	117.4036	4.843	8	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3,6,6]	O	4:4:2:2:	4:4:4:4:	4:4:	C[3,6,6]-4:C[3]-4:O-2:O-2:	C[3x6]-4:C[3x6]-4:C[3]-4:C[3]-4:	C[3]-4:C-4:	C[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]CC)(OC)2	C[3,6,6](C[3x6]C[6,6]2H)2(C[3]C[3]CC)(C[3]C[3]OO)	O(C[3]C[3,6,6]C[3]O)(CH3)	C[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]CC)(OC)2{2|H<1>,4|C<4>}	C[3,6,6](C[3x6]C[6,6]2H)2(C[3]C[3]CC)(C[3]C[3]OO){2|C<4>,8|H<1>}	O(C[3]C[3,6,6]C[3]O)(CH3)	119.1400	3.698	2	119.1400	13.676	2	119.1400	13.676	2	119.1400	13.676	2	117.4036	4.843	8	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3,6]	O	4:4:2:2:	4:4:3:1:	4:4:	C[3,6]-4:C[3,6]-4:O-2:O-2:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C-4:	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(OC)2	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]OO)(C[6]C[6]C)(H)	O(C[3]C[3,6]2O)(CH3)	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(OC)2{1|H<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]OO)(C[6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>}	O(C[3]C[3,6]2O)(CH3)	117.3885	3.395	2	117.3885	11.525	2	117.3885	11.525	2	117.3885	11.525	2	117.4642	5.418	4	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3,6]	O	4:4:2:2:	4:4:4:1:	4:4:	C[3,6]-4:C[3,6]-4:O-2:O-2:	C[5,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3]-4:C-4:	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(OC)2	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]OO)(H)	O(C[3]C[3,6]2O)(CH3)	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(OC)2{1|H<1>,2|C<3>,2|C<4>}	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]OO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(C[3]C[3,6]2O)(CH3)	117.5400	2.169	2	117.5400	4.706	2	117.5400	4.706	2	117.5400	4.706	2	117.4642	5.418	4	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	3:4:4:2:	4:3:4:2:	4:4:	C[5a]-3:C[3]-4:C[3]-4:O-2:	C[3]-4:C[6a]-3:C[3]-4:O-2:	C[3]-4:C-4:	C[3](C[5a]C[5a]S[5a])(C[3]C[6a]C[3]O)(C[3]C[3]CH)(OC)	C[3](C[3]C[5a]C[3]O)(C[6a]C[6a]2)(C[3]C[3]CH)(OC)	O(C[3]C[5a]C[3]2)(CH3)	C[3](C[5a]C[5a]S[5a])(C[3]C[6a]C[3]O)(C[3]C[3]CH)(OC){1|H<1>,4|C<3>}	C[3](C[3]C[5a]C[3]O)(C[6a]C[6a]2)(C[3]C[3]CH)(OC){1|S<2>,2|H<1>,3|C<3>}	O(C[3]C[5a]C[3]2)(CH3)	116.2890	0.000	1	116.2890	0.000	1	116.2890	0.000	1	116.2890	0.000	1	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	3:4:4:2:	4:4:3:2:	4:4:	C[6a]-3:C[3]-4:C[3]-4:O-2:	C[3]-4:C[3]-4:N-3:O-2:	C[3]-4:Si-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]NO)(OSi)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC)	O(C[3]C[6a]C[3]2)(SiC3)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]NO)(OSi){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC){2|C<3>}	O(C[3]C[6a]C[3]2)(SiC3)	114.4880	0.000	1	114.4880	0.000	1	114.4880	0.000	1	114.4880	0.000	1	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	3:4:4:2:	4:4:4:1:	4:4:	C[5a]-3:C[3]-4:C[3]-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-4:	C[3](C[5a]C[5a]S[5a])(C[3]C[6a]C[3]O)(C[3]C[3]CH)(OC)	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H)	O(C[3]C[5a]C[3]2)(CH3)	C[3](C[5a]C[5a]S[5a])(C[3]C[6a]C[3]O)(C[3]C[3]CH)(OC){1|H<1>,4|C<3>}	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H){1|S<2>,3|C<3>}	O(C[3]C[5a]C[3]2)(CH3)	113.9890	0.000	1	113.9890	0.000	1	113.9890	0.000	1	115.9250	7.496	2	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	3:4:4:2:	4:4:4:1:	4:4:	C[6a]-3:C[3]-4:C[3]-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:Si-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]NO)(OSi)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H)	O(C[3]C[6a]C[3]2)(SiC3)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]NO)(OSi){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H){2|C<3>}	O(C[3]C[6a]C[3]2)(SiC3)	117.8610	0.000	1	117.8610	0.000	1	117.8610	0.000	1	115.9250	7.496	2	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:2:4:2:	4:4:2:1:	4:4:	C[3]-4:O[3]-2:C-4:O-2:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:C-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CF3)(OC)	C[3](C[3]O[3]CO)(CC[6a]HN)(O[3]C[3])(H)	O(C[3]C[3]O[3]C)(CCHH)	C[3](C[3]O[3]CH)(O[3]C[3])(CF3)(OC)	C[3](C[3]O[3]CO)(CC[6a]HN)(O[3]C[3])(H)	O(C[3]C[3]O[3]C)(CCHH)	127.5000	0.000	1	127.5000	0.000	1	127.5000	0.000	1	127.5000	0.000	1	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:3:4:2:	3:4:4:2:	4:4:	C[3]-4:C[6a]-3:C[3]-4:O-2:	C[5a]-3:C[3]-4:C[3]-4:O-2:	C[3]-4:C-4:	C[3](C[3]C[5a]C[3]O)(C[6a]C[6a]2)(C[3]C[3]CH)(OC)	C[3](C[5a]C[5a]S[5a])(C[3]C[6a]C[3]O)(C[3]C[3]CH)(OC)	O(C[3]C[6a]C[3]2)(CH3)	C[3](C[3]C[5a]C[3]O)(C[6a]C[6a]2)(C[3]C[3]CH)(OC){1|S<2>,2|H<1>,3|C<3>}	C[3](C[5a]C[5a]S[5a])(C[3]C[6a]C[3]O)(C[3]C[3]CH)(OC){1|H<1>,4|C<3>}	O(C[3]C[6a]C[3]2)(CH3)	111.7090	0.000	1	111.7090	0.000	1	111.7090	0.000	1	111.7090	0.000	1	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:3:4:2:	4:3:1:1:	4:4:	C[3]-4:C[3]-3:C-4:O-2:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C-4:	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	O(C[3]C[3]2C)(CH3)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	O(C[3]C[3]2C)(CH3)	116.5660	0.000	1	116.5660	0.000	1	116.5660	0.000	1	116.5660	0.000	1	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:3:4:2:	4:4:4:1:	4:4:	C[3]-4:C[6a]-3:C[3]-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-4:	C[3](C[3]C[5a]C[3]O)(C[6a]C[6a]2)(C[3]C[3]CH)(OC)	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H)	O(C[3]C[6a]C[3]2)(CH3)	C[3](C[3]C[5a]C[3]O)(C[6a]C[6a]2)(C[3]C[3]CH)(OC){1|S<2>,2|H<1>,3|C<3>}	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H){1|S<2>,3|C<3>}	O(C[3]C[6a]C[3]2)(CH3)	116.4320	0.000	1	116.4320	0.000	1	116.4320	0.000	1	116.4320	0.000	1	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	3:4:4:1:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(H)	O(C[3]C[3]2H)(CH3)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(H){2|C<3>,2|H<1>}	O(C[3]C[3]2H)(CH3)	117.4620	0.000	1	117.4620	0.000	1	117.4620	0.000	1	117.4620	0.000	1	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	3:4:4:3:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	O(C[3]C[3]2H)(CCHH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){2|C<3>,2|H<1>}	O(C[3]C[3]2H)(CCHH)	116.7060	0.345	2	116.7060	0.119	2	116.4084	0.143	5	116.4084	0.143	5	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	3:4:4:3:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	O(C[3]C[3]2H)(CC[6a]CH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){1|Cl<1>,1|H<1>,2|C<3>}	O(C[3]C[3]2H)(CC[6a]CH)	116.2100	0.282	3	116.2100	0.080	3	116.4084	0.143	5	116.4084	0.143	5	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	3:4:4:4:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[6,6]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C-4:	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H)	C[3](C[6,6]Ge[3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3)	O(C[3]C[3]2H)(CH3)	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H){1|Ge<4>,3|C<3>}	C[3](C[6,6]Ge[3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3){1|Ge<4>,1|C<4>,1|H<1>,4|C<3>}	O(C[3]C[3]2H)(CH3)	119.0200	0.000	1	119.0200	0.000	1	118.5705	0.404	2	118.9312	2.432	5	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	3:4:4:4:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[6,6]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C-4:	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H)	C[3](C[6,6]Ge[5,3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3)	O(C[3]C[3]2H)(CH3)	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H){1|Ge<4>,3|C<3>}	C[3](C[6,6]Ge[5,3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3){1|Ge<4>,1|C<4>,1|H<1>,4|C<3>}	O(C[3]C[3]2H)(CH3)	118.1210	0.000	1	118.1210	0.000	1	118.5705	0.404	2	118.9312	2.432	5	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	3:4:4:4:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3)	O(C[3]C[3]2H)(CC[6a]HH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3){2|C<3>,2|H<1>}	O(C[3]C[3]2H)(CC[6a]HH)	118.8290	2.861	2	118.8290	8.185	2	119.1717	4.445	3	118.9312	2.432	5	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	3:4:4:4:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CHHO)	O(C[3]C[3]2H)(CC[3]HH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CHHO){2|C<3>,2|H<1>}	O(C[3]C[3]2H)(CC[3]HH)	119.8570	0.000	1	119.8570	0.000	1	119.1717	4.445	3	118.9312	2.432	5	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	4:3:4:1:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C-4:	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H)	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H)	O(C[3]C[3]2H)(CH3)	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H){1|Ge<4>,3|C<3>}	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H){1|Ge<4>,2|H<1>,3|C<3>}	O(C[3]C[3]2H)(CH3)	120.1580	1.189	2	120.1580	1.415	2	120.1580	1.415	2	120.1580	1.415	2	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:1:1:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	O(C[3]C[3]2H)(CCHH)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	O(C[3]C[3]2H)(CCHH)	114.3010	0.000	1	114.3010	0.000	1	114.9040	1.956	8	114.9040	1.956	8	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:1:1:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	O(C[3]C[3]2H)(CC3)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	O(C[3]C[3]2H)(CC3)	113.0590	0.000	1	113.0590	0.000	1	114.9040	1.956	8	114.9040	1.956	8	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:1:1:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	O(C[3]C[3]2H)(CCHH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	O(C[3]C[3]2H)(CCHH)	116.6645	0.115	2	116.6645	0.013	2	114.9040	1.956	8	114.9040	1.956	8	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:1:1:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	O(C[3]C[3]2H)(CC[3]HH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	O(C[3]C[3]2H)(CC[3]HH)	116.1700	0.000	1	116.1700	0.000	1	114.9040	1.956	8	114.9040	1.956	8	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:1:1:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	O(C[3]C[3]2H)(CC[6a]CH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	O(C[3]C[3]2H)(CC[6a]CH)	114.1243	0.380	3	114.1243	0.144	3	114.9040	1.956	8	114.9040	1.956	8	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:3:1:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	O(C[3]C[3]2H)(CC[6a]HH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	O(C[3]C[3]2H)(CC[6a]HH)	117.9195	0.112	2	117.9195	0.013	2	117.9195	0.013	2	117.9195	0.013	2	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:4:1:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H)	O(C[3]C[3]2H)(CH3)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H){2|C<3>}	O(C[3]C[3]2H)(CH3)	119.6970	0.000	1	119.6970	0.000	1	119.6970	0.000	1	118.1295	4.914	2	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:4:1:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C-4:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	O(C[3]C[3]2H)(CC3)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	O(C[3]C[3]2H)(CC3)	116.5620	0.000	1	116.5620	0.000	1	116.5620	0.000	1	118.1295	4.914	2	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:1:	4:4:4:3:	4:4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	O(C[3]C[3]2H)(CCHH)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	O(C[3]C[3]2H)(CCHH)	117.8060	0.000	1	117.8060	0.000	1	117.8060	0.000	1	117.8060	0.000	1	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:2:	4:4:2:2:	4:4:	C[3,5]-4:C[3]-4:O-2:O-2:	C[3,5]-4:C[3]-4:C-2:C-2:	C[3]-4:C-4:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CC)(OC)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]OO)(CN)2	O(C[3]C[3,5]C[3]O)(CH3)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CC)(OC)2{4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]OO)(CN)2{4|C<3>}	O(C[3]C[3,5]C[3]O)(CH3)	114.8775	3.098	4	114.8775	9.596	4	114.8775	9.596	4	114.5987	10.576	6	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:2:2:	4:4:2:2:	4:4:	C[3,6,6]-4:C[3]-4:O-2:O-2:	C[3,6,6]-4:C[3]-4:C-2:C-2:	C[3]-4:C-4:	C[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]CC)(OC)2	C[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]OO)(CN)2	O(C[3]C[3,6,6]C[3]O)(CH3)	C[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]CC)(OC)2{2|H<1>,4|C<4>}	C[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]OO)(CN)2{2|H<1>,4|C<4>}	O(C[3]C[3,6,6]C[3]O)(CH3)	114.0410	4.813	2	114.0410	23.161	2	114.0410	23.161	2	114.5987	10.576	6	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:3:2:	3:4:4:2:	4:4:	C[3]-4:C[3]-4:N-3:O-2:	C[6a]-3:C[3]-4:C[3]-4:O-2:	C[3]-4:C-4:	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]NO)(OSi)	O(C[3]C[3]2N)(CH3)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]NO)(OSi){2|C<3>,2|H<1>}	O(C[3]C[3]2N)(CH3)	113.0800	0.000	1	113.0800	0.000	1	113.0800	0.000	1	113.0800	0.000	1	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:3:2:	4:4:1:1:	4:1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:H-1:	C[3](C[3]C[3]HH)2(CCP)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	O(C[3]C[3]2C)(H)	C[3](C[3]C[3]HH)2(CCP)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	O(C[3]C[3]2C)(H)	118.0015	0.513	2	118.0015	0.263	2	117.9008	0.810	4	117.9008	0.810	4	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:3:2:	4:4:1:1:	4:1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:H-1:	C[3](C[3]C[3]HH)2(COO)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	O(C[3]C[3]2C)(H)	C[3](C[3]C[3]HH)2(COO)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	O(C[3]C[3]2C)(H)	117.8000	1.458	2	117.8000	2.126	2	117.9008	0.810	4	117.9008	0.810	4	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:3:2:	4:4:1:1:	4:3:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:	C[3](C[3]C[3]HH)2(CNO)(ON)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	O(C[3]C[3]2C)(NCH)	C[3](C[3]C[3]HH)2(CNO)(ON)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	O(C[3]C[3]2C)(NCH)	114.9140	3.511	2	114.9140	12.331	2	114.9140	12.331	2	114.9140	12.331	2	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:3:2:	4:4:1:1:	4:4:	C[3,5,6]-4:C[3]-4:C[6a]-3:O-2:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(OC)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]C[6a]O)(H)2	O(C[3]C[3,5,6]C[6a]C[3])(CH3)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(OC){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]C[6a]O)(H)2{1|H<1>,1|O<1>,2|C<3>,3|C<4>}	O(C[3]C[3,5,6]C[6a]C[3])(CH3)	117.6010	0.000	1	117.6010	0.000	1	117.6010	0.000	1	117.6010	0.000	1	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:3:2:	4:4:4:1:	4:4:	C[3]-4:C[3]-4:N-3:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-4:	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H)	O(C[3]C[3]2N)(CH3)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC){2|C<3>}	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H){2|C<3>}	O(C[3]C[3]2N)(CH3)	118.4480	0.000	1	118.4480	0.000	1	118.4480	0.000	1	118.4480	0.000	1	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:4:2:	4:4:1:1:	4:1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	O(C[3]C[3]2C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	O(C[3]C[3]2C)(H)	118.0610	0.000	1	118.0610	0.000	1	116.5495	3.136	4	116.2813	3.746	10	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:4:2:	4:4:1:1:	4:1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	O(C[3]C[3]2C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	O(C[3]C[3]2C)(H)	118.1020	0.000	1	118.1020	0.000	1	116.5495	3.136	4	116.2813	3.746	10	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:4:2:	4:4:1:1:	4:1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(OH)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	O(C[3]C[3]2C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(OH)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	O(C[3]C[3]2C)(H)	115.0175	0.135	2	115.0175	0.018	2	116.5495	3.136	4	116.2813	3.746	10	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:4:2:	4:4:1:1:	4:1:	C[3]-4:C[3]-4:C[3]-4:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:H-1:	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(OH)	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	O(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(OH){2|C<4>,2|H<1>}	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	O(C[3]C[3]3)(H)	116.1025	2.183	6	116.1025	4.765	6	116.1025	4.765	6	116.2813	3.746	10	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:4:2:	4:4:4:1:	4:1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	O(C[3]C[3]2C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	O(C[3]C[3]2C)(H)	118.4200	0.000	1	118.4200	0.000	1	116.8298	2.542	4	114.6167	10.457	7	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:4:2:	4:4:4:1:	4:1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	O(C[3]C[3]2C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	O(C[3]C[3]2C)(H)	117.9830	0.000	1	117.9830	0.000	1	116.8298	2.542	4	114.6167	10.457	7	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:4:2:	4:4:4:1:	4:1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	O(C[3]C[3]2C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	O(C[3]C[3]2C)(H)	115.4580	0.052	2	115.4580	0.003	2	116.8298	2.542	4	114.6167	10.457	7	116.3898	7.925	66	116.8938	8.956	121
486	486	893	0:SP3_SP3_SP3	C[3]	C[3]	O	4:4:4:2:	4:4:4:1:	4:1:	C[3]-4:C[3]-4:C[3]-4:O-2:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:H-1:	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(OH)	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H)	O(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(OH){2|C<4>,2|H<1>}	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H){2|O<2>,4|C<4>,4|H<1>}	O(C[3]C[3]3)(H)	111.6660	2.169	3	111.6660	4.703	3	111.6660	4.703	3	114.6167	10.457	7	116.3898	7.925	66	116.8938	8.956	121
486	486	899	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	C	4:4:8:1:	4:4:8:1:	4:	C[3,3,5]-4:C[3,3,5]-4:I[5x3,4]-8:C-1:	C[3,3,5]-4:C[3,3,5]-4:I[5x3,4]-8:C-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]I[5x3,4]C)2(I[5x3,4]C[3,3,5]4I[4]2I)(C)	C[3,3,5](C[3,3,5]C[3,3,5]I[5x3,4]C)2(I[5x3,4]C[3,3,5]4I[4]2I)(C)	C(C[3,3,5]C[3,3,5]2I[5x3,4])	C[3,3,5](C[3,3,5]C[3,3,5]I[5x3,4]C)2(I[5x3,4]C[3,3,5]4I[4]2I)(C){1|I<8>,2|C<1>}	C[3,3,5](C[3,3,5]C[3,3,5]I[5x3,4]C)2(I[5x3,4]C[3,3,5]4I[4]2I)(C){1|I<8>,2|C<1>}	C(C[3,3,5]C[3,3,5]2I[5x3,4])	125.9086	2.071	10	125.9086	4.291	10	125.9086	4.291	10	125.9086	4.291	10	125.9086	4.291	10	124.9912	13.120	11
486	486	899	0:SP3_SP-NON_SP3	C[3,3]	C[3,3]	C	3:4:2:1:	4:4:3:3:	4:	C[3,3]-3:C[3,3]-4:C[3]-2:C-1:	C[3,3]-4:C[3,3]-4:C[3,3]-3:C[3,3]-3:	C[3,3]-4:	C[3,3](C[3,3]C[3,3]C[3])(C[3,3]C[3,3]3)(C[3]C[3,3])(C)	C[3,3](C[3,3]C[3,3]C[3]C)2(C[3,3]C[3,3]C[3])2	C(C[3,3]C[3,3]2C[3])	C[3,3](C[3,3]C[3,3]C[3])(C[3,3]C[3,3]3)(C[3]C[3,3])(C){1|C<1>,1|C<2>}	C[3,3](C[3,3]C[3,3]C[3]C)2(C[3,3]C[3,3]C[3])2	C(C[3,3]C[3,3]2C[3])	115.8170	0.000	1	115.8170	0.000	1	115.8170	0.000	1	115.8170	0.000	1	115.8170	0.000	1	124.9912	13.120	11
486	486	902	0:SP3_SP2_SP3	C[3,3]	C[3]	C[3]	3:4:4:4:	4:4:1:1:	4:4:3:	C[3]-3:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,3]-4:C[3,3]-4:C[4]-3:	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2	C[3](C[3,3]C[3,3]C[3]2)2(C[4]C[3,4]C[4])	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2{1|C<3>,1|C<4>,4|H<1>}	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2{1|C<3>,2|C<4>}	C[3](C[3,3]C[3,3]C[3]2)2(C[4]C[3,4]C[4]){1|C<3>,3|C<4>,8|H<1>}	139.4992	1.721	8	139.4992	2.963	8	139.4992	2.963	8	139.4992	2.963	8	139.4992	2.963	8	132.8828	97.680	12
486	486	902	0:SP3_SP2_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:1:	3:4:1:	C[3]-3:C[3]-4:C[3]-4:C[3]-3:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]3)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H){2|C<4>,3|C<3>,8|H<1>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){1|C<3>,1|H<1>,3|C<4>}	C[3](C[3]C[6a]C[3])(C[3]C[3]3)(H){1|H<1>,2|C<3>,5|C<4>}	119.5960	0.000	1	119.5960	0.000	1	119.5960	0.000	1	119.5960	0.000	1	119.6500	1.030	4	132.8828	97.680	12
486	486	902	0:SP3_SP2_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:1:	3:4:3:	C[3]-3:C[3]-4:C[3]-4:C[3]-3:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:C[3]-3:	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H){2|C<4>,3|C<3>,8|H<1>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){1|C<3>,1|H<1>,3|C<4>}	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H){2|C<3>,3|H<1>,5|C<4>}	118.2370	0.000	1	118.2370	0.000	1	118.2370	0.000	1	118.2370	0.000	1	119.6500	1.030	4	132.8828	97.680	12
486	486	902	0:SP3_SP2_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:4:	3:4:1:	C[3]-3:C[3]-4:C[3]-4:C[3]-3:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]2H)(C[3]C[3]HH)(C[3]C[3]3)	C[3](C[3]C[6a]C[3])(C[3]C[3]3)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H){2|C<4>,3|C<3>,8|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]2H)(C[3]C[3]HH)(C[3]C[3]3){2|C<4>,3|C<3>,6|H<1>}	C[3](C[3]C[6a]C[3])(C[3]C[3]3)(H){1|H<1>,2|C<3>,5|C<4>}	120.2960	0.000	1	120.2960	0.000	1	120.2960	0.000	1	120.2960	0.000	1	119.6500	1.030	4	132.8828	97.680	12
486	486	902	0:SP3_SP2_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:4:	3:4:3:	C[3]-3:C[3]-4:C[3]-4:C[3]-3:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[6a]-3:C[3]-4:C[3]-3:	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]2H)(C[3]C[3]HH)(C[3]C[3]3)	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H){2|C<4>,3|C<3>,8|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]2H)(C[3]C[3]HH)(C[3]C[3]3){2|C<4>,3|C<3>,6|H<1>}	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H){2|C<3>,3|H<1>,5|C<4>}	120.4710	0.000	1	120.4710	0.000	1	120.4710	0.000	1	120.4710	0.000	1	119.6500	1.030	4	132.8828	97.680	12
486	486	902	3:SP3_SP2_SP3	C[3,3]	C[3,3]	C[3,3]	3:4:2:1:	4:4:3:3:	4:4:2:	C[3,3]-3:C[3,3]-4:C[3]-2:C-1:	C[3,3]-4:C[3,3]-4:C[3,3]-3:C[3,3]-3:	C[3,3]-4:C[3,3]-4:C[3]-2:	C[3,3](C[3,3]C[3,3]C[3])(C[3,3]C[3,3]3)(C[3]C[3,3])(C)	C[3,3](C[3,3]C[3,3]C[3]C)2(C[3,3]C[3,3]C[3])2	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3])	C[3,3](C[3,3]C[3,3]C[3])(C[3,3]C[3,3]3)(C[3]C[3,3])(C){1|C<1>,1|C<2>}	C[3,3](C[3,3]C[3,3]C[3]C)2(C[3,3]C[3,3]C[3])2	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3]){1|C<1>,1|C<2>}	63.8323	0.000	1	63.8323	0.000	1	63.8323	0.000	1	63.8323	0.000	1	81.2773	1313.366	3	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3,3]	C[3,3]	C[3,3]	4:4:3:3:	3:4:2:1:	4:4:2:	C[3,3]-4:C[3,3]-4:C[3,3]-3:C[3,3]-3:	C[3,3]-3:C[3,3]-4:C[3]-2:C-1:	C[3,3]-4:C[3,3]-4:C[3]-2:	C[3,3](C[3,3]C[3,3]C[3]C)2(C[3,3]C[3,3]C[3])2	C[3,3](C[3,3]C[3,3]C[3])(C[3,3]C[3,3]3)(C[3]C[3,3])(C)	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3])	C[3,3](C[3,3]C[3,3]C[3]C)2(C[3,3]C[3,3]C[3])2	C[3,3](C[3,3]C[3,3]C[3])(C[3,3]C[3,3]3)(C[3]C[3,3])(C){1|C<1>,1|C<2>}	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3]){1|C<1>,1|C<2>}	89.9999	46.586	2	89.9999	2170.239	2	89.9999	2170.239	2	89.9999	2170.239	2	81.2773	1313.366	3	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3,3]	C[3,3]	C[3]	3:4:4:4:	3:4:4:4:	4:4:3:	C[3]-3:C[3,3]-4:C[3]-4:C[3]-4:	C[3]-3:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3]-4:C[3,3]-4:C[4]-3:	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2	C[3](C[3,3]C[3,3]C[3]2)2(C[4]C[3,4]C[4])	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2{1|C<3>,1|C<4>,4|H<1>}	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2{1|C<3>,1|C<4>,4|H<1>}	C[3](C[3,3]C[3,3]C[3]2)2(C[4]C[3,4]C[4]){1|C<3>,3|C<4>,8|H<1>}	59.5362	0.179	4	59.5362	0.032	4	59.5362	0.032	4	59.5362	0.032	4	59.5362	0.032	4	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:3:4:1:	4:3:4:1:	4:4:4:	C[3,5,5]-4:C[3,5,5]-3:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-3:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]RhH)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H){1|Rh<5>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H){1|Rh<5>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]RhH){5|H<1>}	59.9587	0.322	2	59.9587	0.104	2	59.9587	0.104	2	59.9587	0.104	2	59.9587	0.104	2	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:	C[5,5,6]-4:C[3,5,6]-4:C[3]-3:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-3:H-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCH)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H){1|H<1>,2|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H){1|H<1>,2|C<3>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCH){1|O<2>,2|C<3>,2|H<1>}	58.1988	0.183	2	58.1988	0.034	2	58.1988	0.034	2	58.1988	0.034	2	59.2895	1.723	4	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:3:3:	4:4:3:4:	4:4:3:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-3:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-4:	C[3,5,6]-4:C[3,5,6]-4:C-3:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CF3)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O){1|C<2>,1|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CF3){1|C<2>,1|C<4>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO){1|O<2>,2|C<2>,2|C<4>}	60.8138	0.000	1	60.8138	0.000	1	60.8138	0.000	1	60.8138	0.000	1	59.2895	1.723	4	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:3:4:	4:4:3:3:	4:4:3:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-4:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-3:	C[3,5,6]-4:C[3,5,6]-4:C-3:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CF3)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CF3){1|C<2>,1|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O){1|C<2>,1|C<4>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO){1|O<2>,2|C<2>,2|C<4>}	59.9464	0.000	1	59.9464	0.000	1	59.9464	0.000	1	59.9464	0.000	1	59.2895	1.723	4	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3,6]	C[3,6]	C[3]	3:4:3:1:	3:4:3:1:	4:4:3:	C[6,6a]-3:C[3,6]-4:C[3]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H){1|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H){1|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]H){4|C<3>}	58.3792	0.072	2	58.3792	0.005	2	58.3792	0.005	2	58.3792	0.005	2	58.3390	0.887	4	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3,6]	C[3,6]	C[3]	4:3:3:3:	4:3:4:1:	4:4:2:	C[3,6]-4:C[3]-3:C[6]-3:C-3:	C[3,6]-4:C[3]-3:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-2:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CC)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CC){1|N<2>,2|C<4>,2|H<1>}	57.1479	0.000	1	57.1479	0.000	1	57.1479	0.000	1	57.1479	0.000	1	58.3390	0.887	4	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3,6]	C[3,6]	C[3]	4:3:4:1:	4:3:3:3:	4:4:2:	C[3,6]-4:C[3]-3:C[6]-4:H-1:	C[3,6]-4:C[3]-3:C[6]-3:C-3:	C[3,6]-4:C[3,6]-4:C-2:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CC)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO){1|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CC){1|N<2>,2|C<4>,2|H<1>}	59.4498	0.000	1	59.4498	0.000	1	59.4498	0.000	1	59.4498	0.000	1	58.3390	0.887	4	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3,6]	C[3]	C[3]	4:3:3:3:	4:3:1:1:	4:4:1:	C[3]-4:C[3]-3:C[6]-3:C[6]-3:	C[3,6]-4:C[3]-3:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O){1|C<2>,1|C<3>,1|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2{1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H){1|N<3>,1|O<1>,2|C<3>}	57.5605	0.000	1	57.5605	0.000	1	57.5605	0.000	1	57.5605	0.000	1	57.5605	0.000	1	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3,6]	C[3]	4:3:1:1:	4:3:3:3:	4:4:1:	C[3,6]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C[6]-3:C[6]-3:	C[3,6]-4:C[3]-4:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2{1|N<3>,1|O<1>,2|C<3>}	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O){1|C<2>,1|C<3>,1|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H){1|N<3>,1|O<1>,2|C<3>}	61.1698	0.000	1	61.1698	0.000	1	61.1698	0.000	1	61.1698	0.000	1	61.1698	0.000	1	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	3:4:3:1:	4:3:1:1:	4:4:1:	N[5]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:H-1:	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H){1|N<2>,1|N<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2{1|C<2>,1|N<2>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H){1|C<2>,1|N<2>}	59.5567	0.000	1	59.5567	0.000	1	59.5567	0.000	1	59.5567	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	3:4:3:1:	4:3:1:1:	4:4:3:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC){2|C<3>}	58.0174	0.000	1	58.0174	0.000	1	58.0174	0.000	1	58.0174	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	3:4:3:1:	4:3:3:1:	4:4:2:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-4:C[3]-4:C-2:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN){2|C<3>}	60.6677	0.000	1	60.6677	0.000	1	60.6677	0.000	1	60.6677	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	3:4:3:3:	4:3:1:1:	4:4:3:	C[6a]-3:C[3]-4:C[3]-3:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H){2|C<3>}	56.8492	0.000	1	56.8492	0.000	1	56.8492	0.000	1	56.8492	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	3:4:4:4:	3:4:4:4:	4:4:3:	C[3]-3:C[3]-4:C-4:C-4:	C[3]-3:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-3:	C[3](C[3]C[3]C[6])(C[3]C[3]CC)(CH3)2	C[3](C[3]C[3]C[6])(C[3]C[3]CC)(CH3)2	C[3](C[3]C[3]CC)2(C[6]C[6]2)	C[3](C[3]C[3]C[6])(C[3]C[3]CC)(CH3)2{2|C<4>}	C[3](C[3]C[3]C[6])(C[3]C[3]CC)(CH3)2{2|C<4>}	C[3](C[3]C[3]CC)2(C[6]C[6]2){1|H<1>,1|N<3>,4|C<3>}	58.4585	0.470	2	58.4585	0.221	2	58.4585	0.221	2	58.4585	0.221	2	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	3:4:3:1:	4:4:1:	C[3]-4:C[3]-3:H-1:H-1:	N[5]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-4:H-1:	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2{1|C<2>,1|N<2>}	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H){1|N<2>,1|N<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H){1|C<2>,1|N<2>}	60.0765	0.000	1	60.0765	0.000	1	60.0765	0.000	1	60.0765	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	3:4:3:1:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC){2|C<3>}	59.3367	0.000	1	59.3367	0.000	1	59.3367	0.000	1	59.3367	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	3:4:3:3:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-3:C-3:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H){2|C<3>}	58.9428	0.000	1	58.9428	0.000	1	58.9428	0.000	1	58.9428	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:3:1:1:	4:4:1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:N-1:	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	C[3](C[3]C[3]HH)2(N)	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	C[3](C[3]C[3]HH)2(N)	58.2504	0.000	1	58.2504	0.000	1	58.2504	0.000	1	58.2504	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:3:1:1:	4:4:2:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-2:	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CC)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CC)	59.1697	0.690	4	59.1697	0.476	4	59.1697	0.476	4	59.1697	0.476	4	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:3:1:1:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CCS)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CCS)	58.7252	0.209	2	58.7252	0.044	2	58.5233	0.197	14	58.5233	0.197	14	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:3:1:1:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CC[6a]2)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CC[6a]2)	58.4897	0.469	12	58.4897	0.220	12	58.5233	0.197	14	58.5233	0.197	14	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:3:3:2:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-3:C-2:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	59.3503	0.116	3	59.3503	0.013	3	59.3503	0.013	3	59.3503	0.013	3	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:3:3:3:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-3:C-3:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	59.2887	0.000	1	59.2887	0.000	1	59.2437	0.004	2	59.2074	0.008	4	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:3:3:3:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-3:C-3:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	59.1986	0.000	1	59.1986	0.000	1	59.2437	0.004	2	59.2074	0.008	4	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:3:3:3:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:N[5]-3:C-3:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO)	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2{2|C<3>}	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO){2|C<3>,2|O<1>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){2|C<3>}	59.1711	0.122	2	59.1711	0.015	2	59.1711	0.015	2	59.2074	0.008	4	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:3:3:4:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:N[5]-3:C-4:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH)	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){1|C<3>,1|C<4>}	58.7158	0.000	1	58.7158	0.000	1	58.7158	0.000	1	58.7158	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:3:4:1:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-4:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	58.4068	0.129	2	58.4068	0.017	2	58.4068	0.017	2	58.6159	0.139	3	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:3:4:1:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	59.0339	0.000	1	59.0339	0.000	1	59.0339	0.000	1	58.6159	0.139	3	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:3:4:2:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-4:O-2:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	58.4970	0.000	1	58.4970	0.000	1	58.4970	0.000	1	58.4970	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:3:4:3:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:S-4:C-3:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	58.9612	0.000	1	58.9612	0.000	1	58.9612	0.000	1	58.9612	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:1:	4:4:3:1:	4:4:3:	C[3]-4:C[3]-3:H-1:H-1:	C[6]-4:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H){1|H<1>,3|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH){1|C<4>,1|H<1>,1|O<2>}	58.3357	0.371	2	58.3357	0.137	2	58.3357	0.137	2	58.3357	0.137	2	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:2:1:	4:3:4:1:	4:4:3:	C[3]-4:C[3]-3:C-2:H-1:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	57.4515	0.000	1	57.4515	0.000	1	57.4515	0.000	1	57.4515	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:1:	3:4:3:1:	4:4:2:	C[3]-4:C[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-4:C-2:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN){2|C<3>}	59.8684	0.000	1	59.8684	0.000	1	59.8684	0.000	1	59.8684	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:1:	4:3:3:1:	4:4:1:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-4:C[3]-3:C[6]-3:H-1:	C[3]-4:C[3]-4:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H){1|C<2>,1|C<3>}	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H){1|H<1>,2|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H){1|C<2>,1|C<3>}	59.2186	0.000	1	59.2186	0.000	1	59.2186	0.000	1	59.5029	0.162	2	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:1:	4:3:3:1:	4:4:1:	C[3]-4:C[3]-3:C[6]-3:H-1:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-4:C[3]-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H){1|H<1>,2|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H){1|C<2>,1|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H){1|C<2>,1|C<3>}	59.7873	0.000	1	59.7873	0.000	1	59.7873	0.000	1	59.5029	0.162	2	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:2:	4:3:1:1:	4:4:3:	C[3]-4:C[3]-3:C-3:C-2:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	56.0922	0.141	3	56.0922	0.020	3	56.0922	0.020	3	56.0922	0.020	3	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:3:	4:3:1:1:	4:4:3:	C[3]-4:C[3]-3:C-3:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	56.9603	0.000	1	56.9603	0.000	1	56.4913	0.440	2	56.5525	0.152	4	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:3:	4:3:1:1:	4:4:3:	C[3]-4:C[3]-3:C-3:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	56.0223	0.000	1	56.0223	0.000	1	56.4913	0.440	2	56.5525	0.152	4	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:3:	4:3:1:1:	4:4:3:	C[3]-4:C[3]-3:N[5]-3:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO)	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO){2|C<3>,2|O<1>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2{2|C<3>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){2|C<3>}	56.6136	0.028	2	56.6136	0.001	2	56.6136	0.001	2	56.5525	0.152	4	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:4:	4:3:1:1:	4:4:3:	C[3]-4:C[3]-3:N[5]-3:C-4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH)	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){1|C<3>,1|C<4>}	58.2059	0.000	1	58.2059	0.000	1	58.2059	0.000	1	58.2059	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:1:1:	4:4:3:	C[3]-4:C[3]-3:C-4:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	58.3931	0.107	2	58.3931	0.012	2	58.3931	0.012	2	58.3716	0.007	3	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:1:1:	4:4:3:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	58.3286	0.000	1	58.3286	0.000	1	58.3286	0.000	1	58.3716	0.007	3	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:2:1:	4:4:3:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-2:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	58.6985	0.000	1	58.6985	0.000	1	58.6985	0.000	1	58.6985	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:1:	4:4:3:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)2(CHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)2(CHH)	58.4054	1.229	2	58.4054	1.511	2	58.4054	1.511	2	58.4054	1.511	2	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:4:	4:4:3:	C[3]-4:C[3]-3:C-4:H-1:	C[3]-4:C[3]-3:C-4:C-4:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	58.1947	0.000	1	58.1947	0.000	1	58.1947	0.000	1	58.1947	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:2:	4:3:1:1:	4:4:3:	C[3]-4:C[3]-3:C-4:O-2:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	58.5697	0.000	1	58.5697	0.000	1	58.5697	0.000	1	58.5697	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:3:1:1:	4:4:3:	C[3]-4:C[3]-3:S-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	56.2683	0.000	1	56.2683	0.000	1	56.2683	0.000	1	56.2683	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:4:	4:3:4:1:	4:4:3:	C[3]-4:C[3]-3:C-4:C-4:	C[3]-4:C[3]-3:C-4:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	57.8389	0.000	1	57.8389	0.000	1	57.8389	0.000	1	57.8389	0.000	1	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:4:	4:3:4:4:	4:4:2:	C[3]-4:C[3]-3:C-4:C-4:	C[3]-4:C[3]-3:C-4:C-4:	C[3]-4:C[3]-4:C-2:	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)2	C[3](C[3]C[3]CC)2(CC)	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)2	C[3](C[3]C[3]CC)2(CC)	58.9316	0.212	4	58.9316	0.045	4	58.9316	0.045	4	58.9316	0.045	4	58.4451	1.015	71	59.3415	47.392	90
486	486	902	3:SP3_SP2_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH)	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H){1|H<1>,3|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH){1|C<4>,1|H<1>,1|O<2>}	57.5830	0.171	2	57.5830	0.029	2	57.5830	0.029	2	57.5830	0.029	2	58.4451	1.015	71	59.3415	47.392	90
486	486	902	6:SP3_SP2_SP3	C[3,3,6]	C[3,5,6]	C[3,3,6]	9:3:4:1:	9:4:3:1:	9:4:4:	I[8x3,5]-9:C[3,3,6]-3:C[3,5,6]-4:H-1:	I[8x3,5]-9:C[3,3,6]-4:C[5,6]-3:H-1:	I[8x3,5]-9:C[3,3,6]-4:C[3,5,6]-4:	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5])(C[3,5,6]I[8x3,5]C[5,6]H)(H)	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5]H)(C[5,6]C[5,6]O)(H)	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5]H)(C[3,5,6]I[8x3,5]C[5,6]H)	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5])(C[3,5,6]I[8x3,5]C[5,6]H)(H){1|H<1>,1|O<1>,6|C<4>}	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5]H)(C[5,6]C[5,6]O)(H){1|P<4>,2|H<1>,5|C<4>}	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5]H)(C[3,5,6]I[8x3,5]C[5,6]H){1|C<3>,1|P<4>,2|H<1>,5|C<4>}	115.6520	0.000	1	115.6520	0.000	1	115.6520	0.000	1	115.6520	0.000	1	115.6520	0.000	1	115.6520	0.000	1
486	486	909	0:SP3_SP2_SP3	C[3]	C[3,5,6]	S	4:4:2:1:	4:4:4:1:	4:3:	C[3,5,6]-4:C[3,5,6]-4:S-2:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:Cl-1:	C[3]-4:C[6a]-3:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(Cl)	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H){1|O<2>,4|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(Cl){5|C<3>}	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)	120.3440	0.000	1	120.3440	0.000	1	120.3440	0.000	1	117.9530	11.434	2	117.9530	11.434	2	130.1076	186.564	25
486	486	909	0:SP3_SP2_SP3	C[3]	C[3,5,6]	S	4:4:2:1:	4:4:4:1:	4:3:	C[3,5,6]-4:C[3,5,6]-4:S-2:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HS)(H)	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H){1|O<2>,4|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HS)(H){5|C<3>}	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)	115.5620	0.000	1	115.5620	0.000	1	115.5620	0.000	1	117.9530	11.434	2	117.9530	11.434	2	130.1076	186.564	25
486	486	909	0:SP3_SP2_SP3	C[3]	C[3]	S	4:2:2:3:	4:4:2:1:	4:3:	C[3]-4:O[3]-2:S-2:N-3:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:C[6a]-3:	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a])(NOO)	C[3](C[3]O[3]NS)(CC[6a]HO)(O[3]C[3])(H)	S(C[3]C[3]O[3]N)(C[6a]C[6a]2)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a])(NOO)	C[3](C[3]O[3]NS)(CC[6a]HO)(O[3]C[3])(H)	S(C[3]C[3]O[3]N)(C[6a]C[6a]2)	125.2740	0.000	1	125.2740	0.000	1	125.2740	0.000	1	125.2740	0.000	1	118.5509	12.782	11	130.1076	186.564	25
486	486	909	0:SP3_SP2_SP3	C[3]	C[3]	S	4:4:2:1:	4:4:1:1:	3:4:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[6a]-3:C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	S(C[6a]C[6a]2)(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	S(C[6a]C[6a]2)(C[3]C[3]2H)	121.2440	0.000	1	121.2440	0.000	1	121.2440	0.000	1	121.6340	0.304	2	118.5509	12.782	11	130.1076	186.564	25
486	486	909	0:SP3_SP2_SP3	C[3]	C[3]	S	4:4:2:1:	4:4:1:1:	3:4:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	S(C[6a]C[6a]2)(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	S(C[6a]C[6a]2)(C[3]C[3]2H)	122.0240	0.000	1	122.0240	0.000	1	122.0240	0.000	1	121.6340	0.304	2	118.5509	12.782	11	130.1076	186.564	25
486	486	909	0:SP3_SP2_SP3	C[3]	C[3]	S	4:4:2:1:	4:4:1:1:	4:3:	C[3]-4:C[3]-4:S-2:Br-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)2	S(C[3]C[3]2Br)(C[6a]C[6a]2)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)2	S(C[3]C[3]2Br)(C[6a]C[6a]2)	114.9900	0.000	1	114.9900	0.000	1	114.9900	0.000	1	114.9900	0.000	1	118.5509	12.782	11	130.1076	186.564	25
486	486	909	0:SP3_SP2_SP3	C[3]	C[3]	S	4:4:2:1:	4:4:3:1:	3:4:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	S(C[6a]C[6a]2)(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	S(C[6a]C[6a]2)(C[3]C[3]2H)	116.4960	0.000	1	116.4960	0.000	1	118.1515	5.481	2	118.1515	5.481	2	118.5509	12.782	11	130.1076	186.564	25
486	486	909	0:SP3_SP2_SP3	C[3]	C[3]	S	4:4:2:1:	4:4:3:1:	3:4:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	S(C[6a]C[6a]2)(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	S(C[6a]C[6a]2)(C[3]C[3]2H)	119.8070	0.000	1	119.8070	0.000	1	118.1515	5.481	2	118.1515	5.481	2	118.5509	12.782	11	130.1076	186.564	25
486	486	909	0:SP3_SP2_SP3	C[3]	C[3]	S	4:4:2:1:	4:4:4:2:	4:3:	C[3]-4:C[3]-4:S-2:Br-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:C[6a]-3:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	C[3](C[3]C[3]BrS)(C[3]C[3]HH)(CH3)(CN)	S(C[3]C[3]2Br)(C[6a]C[6a]2)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	C[3](C[3]C[3]BrS)(C[3]C[3]HH)(CH3)(CN)	S(C[3]C[3]2Br)(C[6a]C[6a]2)	120.6810	0.000	1	120.6810	0.000	1	120.6810	0.000	1	120.6810	0.000	1	118.5509	12.782	11	130.1076	186.564	25
486	486	909	0:SP3_SP2_SP3	C[3]	C[3]	S	4:4:2:4:	4:4:1:1:	3:4:	C[3]-4:C[3]-4:S-2:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:	C[3](C[3]C[3]HH)2(SC[6a])(CCHO)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	S(C[6a]C[6a]2)(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(SC[6a])(CCHO)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	S(C[6a]C[6a]2)(C[3]C[3]2C)	115.8860	1.990	4	115.8860	3.961	4	115.8860	3.961	4	115.8860	3.961	4	118.5509	12.782	11	130.1076	186.564	25
486	486	909	0:SP3_SP2_SP3	C[3x3]	C[3x3]	S	4:4:4:2:	4:4:4:4:	4:3:	C[3x3]-4:C[3x3]-4:C[3x3]-4:S-2:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3]-4:C[6a]-3:	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a])	C[3x3](C[3x3]C[3x3]2Si)2(C[3x3]C[3x3]2S)(SiC3)	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a])	C[3x3](C[3x3]C[3x3]2Si)2(C[3x3]C[3x3]2S)(SiC3)	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)	142.7270	7.762	12	142.7270	60.245	12	142.7270	60.245	12	142.7270	60.245	12	142.7270	60.245	12	130.1076	186.564	25
486	486	909	0:SP3_SP3_SP3	C[3]	C[3]	S	4:2:3:2:	3:4:2:1:	4:4:	C[3]-4:O[3]-2:C-3:S-2:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CS)(O[3]C[3])(H)	S(C[3]C[3]O[3]C)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3]){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CS)(O[3]C[3])(H){2|C<3>,2|H<1>}	S(C[3]C[3]O[3]C)2	120.4365	2.666	2	120.4365	7.110	2	120.4365	7.110	2	120.4365	7.110	2	120.4365	7.110	2	120.4365	7.110	2
486	486	914	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:2:3:2:	4:2:1:1:	4:3:	C[3]-4:N[6]-2:C[6]-3:H[3]-2:	C[3,6]-4:H[3]-2:H-1:H-1:	C[3,6]-4:C[5,6]-3:	C[3,6](C[3]H[3]HH)(N[6]C[5,6])(C[6]C[6]H)(H[3]C[3])	C[3](C[3,6]C[6]H[3]N[6])(H[3]C[3,6])(H)2	N[6](C[3,6]C[3]C[6]H[3])(C[5,6]N[5,6]N[5])	C[3,6](C[3]H[3]HH)(N[6]C[5,6])(C[6]C[6]H)(H[3]C[3]){1|C<4>,2|N<3>}	C[3](C[3,6]C[6]H[3]N[6])(H[3]C[3,6])(H)2{1|H<1>,2|C<3>}	N[6](C[3,6]C[3]C[6]H[3])(C[5,6]N[5,6]N[5]){1|Cu<5>,1|N<2>,2|C<3>,3|H<1>}	117.7510	0.000	1	117.7510	0.000	1	117.7510	0.000	1	117.7510	0.000	1	117.1400	1.042	5	117.1400	1.042	5
486	486	914	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:4:3:2:	4:4:1:1:	4:3:	C[3]-4:C[3]-4:C[6]-3:N[6]-2:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[6]-3:	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6])	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O)	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6]){1|C<4>,1|O<2>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2{1|C<3>,1|O<1>,1|O<2>}	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	116.2930	1.188	2	116.2930	1.411	2	116.2930	1.411	2	116.2930	1.411	2	117.1400	1.042	5	117.1400	1.042	5
486	486	914	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:4:3:2:	4:4:4:1:	4:3:	C[3]-4:C[3]-4:C[6]-3:N[6]-2:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3,6]-4:C[6]-3:	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6])	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H)	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O)	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6]){1|C<4>,1|O<2>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|O<1>,1|O<2>}	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	117.2550	0.000	1	117.2550	0.000	1	117.6815	0.364	2	117.6815	0.364	2	117.1400	1.042	5	117.1400	1.042	5
486	486	914	0:SP3_SP2_SP3	C[3,6]	C[3]	N[6]	4:4:3:2:	4:4:4:1:	4:3:	C[3]-4:C[3]-4:C[6]-3:N[6]-2:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3,6]-4:C[6]-3:	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6])	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H)	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O)	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6]){1|C<4>,1|O<2>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H){1|C<3>,1|O<1>,1|O<2>}	N[6](C[3,6]C[3]2C[6])(C[6]C[6]O){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	118.1080	0.000	1	118.1080	0.000	1	117.6815	0.364	2	117.6815	0.364	2	117.1400	1.042	5	117.1400	1.042	5
486	486	917	5:SP3_SP3_SP3	C[3,3x5]	C[3,3x5]	P[4,3x5]	4:4:3:4:	4:3:3:4:	4:4:2:1:	C[3,3x5]-4:P[4,3x5]-4:P[3,5,5]-3:C-4:	C[3,3x5]-4:P[3,5,5]-3:P[4,3x5]-3:C-4:	C[3,3x5]-4:C[4,3x5]-4:Se[4,5]-2:Se-1:	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[4,3x5]C[4,3x5]Se[4,5]Se)(P[3,5,5]C[3,3x5]Se[5,5])(CC3)	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[3,5,5]C[3,3x5]Se[5,5])(P[4,3x5]C[4,3x5]Se[4,5])(CC3)	P[4,3x5](C[3,3x5]C[3,3x5]P[3,5,5]C)(C[4,3x5]P[4,3x5]Se[5,5]C)(Se[4,5]P[4,3x5])(Se)	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[4,3x5]C[4,3x5]Se[4,5]Se)(P[3,5,5]C[3,3x5]Se[5,5])(CC3){1|C<4>}	C[3,3x5](C[3,3x5]P[3,5,5]P[4,3x5]C)(P[3,5,5]C[3,3x5]Se[5,5])(P[4,3x5]C[4,3x5]Se[4,5])(CC3){1|Se<1>,1|C<4>}	P[4,3x5](C[3,3x5]C[3,3x5]P[3,5,5]C)(C[4,3x5]P[4,3x5]Se[5,5]C)(Se[4,5]P[4,3x5])(Se){1|C<4>}	103.7420	0.000	1	103.7420	0.000	1	103.7420	0.000	1	103.7420	0.000	1	103.7420	0.000	1	103.7420	0.000	1
486	486	919	3:SP3_SP3_SP3	C[3,5]	C[3,5]	S[3]	4:3:4:1:	4:3:4:1:	4:4:1:	C[3,5]-4:S[3]-3:C[5]-4:H-1:	C[3,5]-4:S[3]-3:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:O-1:	C[3,5](C[3,5]C[5]S[3]H)(S[3]C[3,5]O)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[5]S[3]H)(S[3]C[3,5]O)(C[5]C[5]HH)(H)	S[3](C[3,5]C[3,5]C[5]H)2(O)	C[3,5](C[3,5]C[5]S[3]H)(S[3]C[3,5]O)(C[5]C[5]HH)(H){1|C<4>,1|S<4>,2|H<1>}	C[3,5](C[3,5]C[5]S[3]H)(S[3]C[3,5]O)(C[5]C[5]HH)(H){1|C<4>,1|S<4>,2|H<1>}	S[3](C[3,5]C[3,5]C[5]H)2(O){1|C<4>,4|H<1>}	65.6226	0.829	2	65.6226	0.688	2	65.6226	0.688	2	65.6226	0.688	2	65.6226	0.688	2	65.6226	0.688	2
486	486	920	3:SP3_SP3_SP3	C[3,4,6]	C[3,6]	O[3,4]	4:4:4:1:	4:4:3:3:	4:5:4:1:	C[4,4,6]-4:O[3,4]-4:C[3,6]-4:H-1:	C[3,4,6]-4:O[3,4]-4:C[6]-3:C-3:	C[3,4,6]-4:C[4,4]-5:C[3,6]-4:H-1:	C[3,4,6](C[4,4,6]C[4,4]C[4,6]H)(O[3,4]C[3,6]C[4,4]H)(C[3,6]O[3,4]C[6]C)(H)	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2)	O[3,4](C[3,4,6]C[4,4,6]C[3,6]H)(C[4,4]C[4,4,6]H[4]HH)(C[3,6]C[3,4,6]C[6]C)(H)	C[3,4,6](C[4,4,6]C[4,4]C[4,6]H)(O[3,4]C[3,6]C[4,4]H)(C[3,6]O[3,4]C[6]C)(H){1|C<3>,1|H<2>,4|H<1>}	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2){1|C<4>,1|H<2>,4|H<1>}	O[3,4](C[3,4,6]C[4,4,6]C[3,6]H)(C[4,4]C[4,4,6]H[4]HH)(C[3,6]C[3,4,6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>}	75.8821	0.000	1	75.8821	0.000	1	75.8821	0.000	1	75.8821	0.000	1	75.8821	0.000	1	59.9745	506.103	2
486	486	920	3:SP3_SP3_SP3	C[3,6]	C[3,4,6]	O[3,4]	4:4:3:3:	4:4:4:1:	4:5:4:1:	C[3,4,6]-4:O[3,4]-4:C[6]-3:C-3:	C[4,4,6]-4:O[3,4]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[4,4]-5:C[3,6]-4:H-1:	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2)	C[3,4,6](C[4,4,6]C[4,4]C[4,6]H)(O[3,4]C[3,6]C[4,4]H)(C[3,6]O[3,4]C[6]C)(H)	O[3,4](C[3,4,6]C[4,4,6]C[3,6]H)(C[4,4]C[4,4,6]H[4]HH)(C[3,6]C[3,4,6]C[6]C)(H)	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2){1|C<4>,1|H<2>,4|H<1>}	C[3,4,6](C[4,4,6]C[4,4]C[4,6]H)(O[3,4]C[3,6]C[4,4]H)(C[3,6]O[3,4]C[6]C)(H){1|C<3>,1|H<2>,4|H<1>}	O[3,4](C[3,4,6]C[4,4,6]C[3,6]H)(C[4,4]C[4,4,6]H[4]HH)(C[3,6]C[3,4,6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>}	44.0669	0.000	1	44.0669	0.000	1	44.0669	0.000	1	44.0669	0.000	1	44.0669	0.000	1	59.9745	506.103	2
486	486	921	0:SP3_SP3_SP3	C[3]	C[3]	Se	4:4:2:4:	4:3:4:3:	3:4:	C[3]-4:C[3]-4:Se-2:C-4:	C[3]-4:C[6a]-3:C[3]-4:B[5]-3:	C[6a]-3:C[3]-4:	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]HH)(SeC[6a])(CCHH)	C[3](C[3]C[3]SeC)(C[6a]C[6a]2)(C[3]C[3]HH)(B[5]O[5]2)	Se(C[6a]C[6a]2)(C[3]C[3]2C)	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]HH)(SeC[6a])(CCHH){2|C<3>,2|O<2>}	C[3](C[3]C[3]SeC)(C[6a]C[6a]2)(C[3]C[3]HH)(B[5]O[5]2){2|C<3>,2|C<4>,2|H<1>}	Se(C[6a]C[6a]2)(C[3]C[3]2C)	118.1690	0.000	1	118.1690	0.000	1	118.1690	0.000	1	118.1690	0.000	1	114.6465	24.816	2	114.6465	24.816	2
486	486	921	0:SP3_SP3_SP3	C[3]	C[3]	Se	4:4:2:4:	4:4:1:1:	3:4:	C[3]-4:C[3]-4:Se-2:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]HH)(SeC[6a])(CCHH)	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]SeC)(H)2	Se(C[6a]C[6a]2)(C[3]C[3]2C)	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]HH)(SeC[6a])(CCHH){2|C<3>,2|O<2>}	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]SeC)(H)2{2|C<3>,2|O<2>}	Se(C[6a]C[6a]2)(C[3]C[3]2C)	111.1240	0.000	1	111.1240	0.000	1	111.1240	0.000	1	111.1240	0.000	1	114.6465	24.816	2	114.6465	24.816	2
486	486	922	0:SP3_SP3_SP3	C[3]	C[3]	S[6]	4:4:3:1:	4:4:1:1:	4:2:2:	C[3]-4:C[3]-4:S[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[6]-2:N[6]-2:	C[3](C[3]C[3]HH)2(S[6]N[6]2)(H)	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2	S[6](C[3]C[3]2H)(N[6]C[6])2	C[3](C[3]C[3]HH)2(S[6]N[6]2)(H){2|C<3>}	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2{2|N<2>}	S[6](C[3]C[3]2H)(N[6]C[6])2{1|N<2>,2|C<3>,4|H<1>}	115.6770	0.472	2	115.6770	0.223	2	115.6770	0.223	2	115.6770	0.223	2	115.6770	0.223	2	115.6770	0.223	2
486	486	924	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	Br	4:4:4:1:	4:4:4:1:	4:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	C[3,4]-4:	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(Br)	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(Br)	Br(C[3,4]C[3,4]2C[3])	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(Br){2|H<1>,3|C<3>}	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(Br){2|H<1>,3|C<3>}	Br(C[3,4]C[3,4]2C[3])	122.1158	1.100	4	122.1158	1.210	4	122.1158	1.210	4	122.1320	0.909	5	124.6830	8.486	10	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	Br	4:4:4:1:	4:4:4:1:	4:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(Br)	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(H)	Br(C[3,4]C[3,4]2C[3])	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(Br){2|H<1>,3|C<3>}	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(H){2|H<1>,3|C<3>}	Br(C[3,4]C[3,4]2C[3])	122.1970	0.000	1	122.1970	0.000	1	122.1970	0.000	1	122.1320	0.909	5	124.6830	8.486	10	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	Br	4:4:4:1:	4:4:4:3:	4:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(Br)	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(C[6a]C[6a]2)	Br(C[3,4]C[3,4]2C[3])	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(Br){2|H<1>,3|C<3>}	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(C[6a]C[6a]2){1|Br<1>,4|C<3>,4|H<1>}	Br(C[3,4]C[3,4]2C[3])	127.6620	1.155	4	127.6620	1.334	4	127.2340	1.916	5	127.2340	1.916	5	124.6830	8.486	10	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	Br	4:4:4:1:	4:4:4:3:	4:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(Br)	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(C[6a]C[6a]2)	Br(C[3,4]C[3,4]2C[3])	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(Br){2|H<1>,3|C<3>}	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(C[6a]C[6a]2){4|C<3>,5|H<1>}	Br(C[3,4]C[3,4]2C[3])	125.5220	0.000	1	125.5220	0.000	1	127.2340	1.916	5	127.2340	1.916	5	124.6830	8.486	10	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3,4]	C[3]	Br	4:4:4:1:	4:4:1:1:	4:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(Br)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	Br(C[3,4]C[3,4]2C[3])	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(Br){2|H<1>,3|C<3>}	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2{1|Br<1>,1|C<4>,3|C<3>}	Br(C[3,4]C[3,4]2C[3])	122.4500	0.803	4	122.4500	0.645	4	122.2360	0.713	5	122.2360	0.713	5	122.2360	0.713	5	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3,4]	C[3]	Br	4:4:4:1:	4:4:1:1:	4:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(Br)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	Br(C[3,4]C[3,4]2C[3])	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(Br){2|H<1>,3|C<3>}	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2{1|C<4>,1|H<1>,3|C<3>}	Br(C[3,4]C[3,4]2C[3])	121.3800	0.000	1	121.3800	0.000	1	122.2360	0.713	5	122.2360	0.713	5	122.2360	0.713	5	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	Br	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:Br-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(Br)	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	Br(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(Br){1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	Br(C[3,5]C[3,5]C[3]C[5])	123.7690	0.341	2	123.7690	0.116	2	123.7690	0.116	2	123.2973	0.725	3	123.2973	0.725	3	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	Br	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[5]-4:C[3]-4:Br-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(C[3]C[3,5]HH)(Br)	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]O[5]O)(CH3)	Br(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(C[3]C[3,5]HH)(Br){1|O<1>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]O[5]O)(CH3){1|C<3>,1|H<1>}	Br(C[3,5]C[3,5]C[3]C[5])	122.3540	0.000	1	122.3540	0.000	1	122.3540	0.000	1	123.2973	0.725	3	123.2973	0.725	3	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3,5]	C[3]	Br	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:Br-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(Br)	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]S)(H)2	Br(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(Br){1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|H<1>}	Br(C[3,5]C[3,5]C[3]C[5])	119.7900	0.936	2	119.7900	0.876	2	119.7900	0.876	2	120.5290	2.077	3	120.5290	2.077	3	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3,5]	C[3]	Br	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:Br-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(C[3]C[3,5]HH)(Br)	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]C)(H)2	Br(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(C[3]C[3,5]HH)(Br){1|O<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]C)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>}	Br(C[3,5]C[3,5]C[3]C[5])	122.0070	0.000	1	122.0070	0.000	1	122.0070	0.000	1	120.5290	2.077	3	120.5290	2.077	3	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	Br	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:Br-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(Br)	C[3,6](C[3,6]C[3]C[6]Br)(C[3]C[3,6]C[6a]2)(C[6]C[6,6a]O)(H)	Br(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(Br){1|O<1>,6|C<3>}	C[3,6](C[3,6]C[3]C[6]Br)(C[3]C[3,6]C[6a]2)(C[6]C[6,6a]O)(H){1|O<1>,6|C<3>}	Br(C[3,6]C[3,6]C[3]C[6])	116.2383	1.403	3	116.2383	1.969	3	116.2383	1.969	3	116.2383	1.969	3	116.2383	1.969	3	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3,6]	C[3]	Br	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C[6]-3:Br-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(Br)	C[3](C[3,6]C[3,6]C[6]Br)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	Br(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(Br){1|O<1>,6|C<3>}	C[3](C[3,6]C[3,6]C[6]Br)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|H<1>,2|O<1>,6|C<3>}	Br(C[3,6]C[3,6]C[3]C[6])	120.2435	0.547	2	119.8410	0.635	3	119.8410	0.635	3	119.8410	0.635	3	119.8410	0.635	3	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3,6]	C[3]	Br	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C[6]-3:Br-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(Br)	C[3](C[3,6]C[3,6]C[6]Br)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	Br(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(Br){1|O<1>,6|C<3>}	C[3](C[3,6]C[3,6]C[6]Br)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|O<1>,4|H<1>,6|C<3>}	Br(C[3,6]C[3,6]C[3]C[6])	119.0360	0.000	1	119.8410	0.635	3	119.8410	0.635	3	119.8410	0.635	3	119.8410	0.635	3	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,3x6]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,3x6]-4:C[3,6,6]-4:Br-1:H-1:	C[3,6,6]-4:C[4x6]-4:C[3x6]-4:C[3]-4:	C[3]-4:	C[3](C[3,3x6]C[3,6,6]C[3x6]C[4x6])(C[3,6,6]C[3,3x6]C[6,6]C[6])(Br)(H)	C[3,3x6](C[3,6,6]C[6,6]C[3]C[6])(C[4x6]C[6,6]O[6,6]C[6])(C[3x6]C[6,6]O[6,6]H)(C[3]C[3,6,6]BrH)	Br(C[3]C[3,3x6]C[3,6,6]H)	C[3](C[3,3x6]C[3,6,6]C[3x6]C[4x6])(C[3,6,6]C[3,3x6]C[6,6]C[6])(Br)(H){1|O<1>,2|H<1>,2|O<2>,6|C<4>}	C[3,3x6](C[3,6,6]C[6,6]C[3]C[6])(C[4x6]C[6,6]O[6,6]C[6])(C[3x6]C[6,6]O[6,6]H)(C[3]C[3,6,6]BrH){1|O<1>,1|O<2>,5|C<4>,6|H<1>}	Br(C[3]C[3,3x6]C[3,6,6]H)	126.9260	0.000	1	126.9260	0.000	1	126.9260	0.000	1	126.9260	0.000	1	126.9260	0.000	1	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	Br	4:4:1:1:	4:3:4:4:	4:	C[3,5,5]-4:C[3,5,5]-4:Br-1:Br-1:	C[3,5,5]-4:C[5,5]-3:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5,5]C[3,5,5]C[5,5]C[5])(C[3,5,5]C[3,5,5]C[5]2)(Br)2	C[3,5,5](C[3,5,5]C[3]C[5]2)(C[5,5]C[5,5]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5]HH)	Br(C[3]C[3,5,5]2Br)	C[3](C[3,5,5]C[3,5,5]C[5,5]C[5])(C[3,5,5]C[3,5,5]C[5]2)(Br)2{1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[3,5,5](C[3,5,5]C[3]C[5]2)(C[5,5]C[5,5]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5]HH){1|O<1>,2|C<4>,6|H<1>}	Br(C[3]C[3,5,5]2Br)	120.7035	0.579	2	120.6930	0.133	4	120.6930	0.133	4	120.6930	0.133	4	120.2211	0.463	8	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	Br	4:4:1:1:	4:3:4:4:	4:	C[3,5,5]-4:C[3,5,5]-4:Br-1:Br-1:	C[3,5,5]-4:C[5,5]-3:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5,5]C[3,5,5]C[5,5]C[5])(C[3,5,5]C[3,5,5]C[5]2)(Br)2	C[3,5,5](C[3,5,5]C[3]C[5]2)(C[5,5]C[5,5]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5]HH)	Br(C[3]C[3,5,5]2Br)	C[3](C[3,5,5]C[3,5,5]C[5,5]C[5])(C[3,5,5]C[3,5,5]C[5]2)(Br)2{2|C<3>,2|C<4>,4|H<1>}	C[3,5,5](C[3,5,5]C[3]C[5]2)(C[5,5]C[5,5]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5]HH){1|C<3>,2|C<4>,6|H<1>}	Br(C[3]C[3,5,5]2Br)	120.6825	0.251	2	120.6930	0.133	4	120.6930	0.133	4	120.6930	0.133	4	120.2211	0.463	8	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	Br	4:4:1:1:	4:4:3:4:	4:	C[3,5,5]-4:C[3,5,5]-4:Br-1:Br-1:	C[3,5,5]-4:C[3]-4:C[5]-3:C[5]-4:	C[3]-4:	C[3](C[3,5,5]C[3,5,5]C[5,5]C[5])(C[3,5,5]C[3,5,5]C[5]2)(Br)2	C[3,5,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5,5]C)(C[5]C[5]HH)	Br(C[3]C[3,5,5]2Br)	C[3](C[3,5,5]C[3,5,5]C[5,5]C[5])(C[3,5,5]C[3,5,5]C[5]2)(Br)2{2|C<3>,2|C<4>,4|H<1>}	C[3,5,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5,5]C)(C[5]C[5]HH){2|C<4>,4|H<1>}	Br(C[3]C[3,5,5]2Br)	120.1205	0.392	2	120.1205	0.154	2	119.7493	0.353	4	119.7493	0.353	4	120.2211	0.463	8	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	Br	4:4:1:1:	4:4:3:4:	4:	C[3,5,5]-4:C[3,5,5]-4:Br-1:Br-1:	C[3,5,5]-4:C[3]-4:C[5]-3:C[5]-4:	C[3]-4:	C[3](C[3,5,5]C[3,5,5]C[5,5]C[5])(C[3,5,5]C[3,5,5]C[5]2)(Br)2	C[3,5,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5,5]O)(C[5]C[5]HH)	Br(C[3]C[3,5,5]2Br)	C[3](C[3,5,5]C[3,5,5]C[5,5]C[5])(C[3,5,5]C[3,5,5]C[5]2)(Br)2{1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[3,5,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]Br2)(C[5]C[5,5]O)(C[5]C[5]HH){2|C<4>,4|H<1>}	Br(C[3]C[3,5,5]2Br)	119.3780	0.594	2	119.3780	0.353	2	119.7493	0.353	4	119.7493	0.353	4	120.2211	0.463	8	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,5]	Br	4:4:1:1:	3:4:3:4:	4:	C[3,5]-4:C[3]-4:Br-1:Br-1:	C[5,6a]-3:C[3]-4:C[5]-3:C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2	C[3,5](C[5,6a]C[5,6a,6a]C[6a])(C[3]C[6a]C[3]H)(C[5]C[5,6a]O)(C[3]C[3]Br2)	Br(C[3]C[3,5]C[3]Br)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2{1|O<1>,5|C<3>}	C[3,5](C[5,6a]C[5,6a,6a]C[6a])(C[3]C[6a]C[3]H)(C[5]C[5,6a]O)(C[3]C[3]Br2){1|H<1>,5|C<3>}	Br(C[3]C[3,5]C[3]Br)	119.2412	1.522	4	119.2412	2.318	4	119.2412	2.318	4	119.2412	2.318	4	119.2542	3.428	10	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,5]	Br	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:Br-1:Br-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]Br2)(C[5]N[5]O)	Br(C[3]C[3,5]C[3]Br)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2{1|N<3>,1|O<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]Br2)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	Br(C[3]C[3,5]C[3]Br)	119.4890	2.034	2	119.4890	4.136	2	119.4890	4.136	2	119.4890	4.136	2	119.2542	3.428	10	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,5]	Br	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:Br-1:Br-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]H)(Br)2	C[3,5](C[3,5]C[5,5,6]C[3]H)(C[5]C[5,5,6]HH)(C[3]C[3,5]Br2)(H)	Br(C[3]C[3,5]2Br)	C[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]H)(Br)2{2|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,5,6]C[3]H)(C[5]C[5,5,6]HH)(C[3]C[3,5]Br2)(H){2|C<4>,2|H<1>}	Br(C[3]C[3,5]2Br)	119.3395	2.809	2	119.3395	7.892	2	119.3395	7.892	2	119.1497	6.535	4	119.2542	3.428	10	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,5]	Br	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:Br-1:Br-1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]H)(Br)2	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]Br2)(H)	Br(C[3]C[3,5]2Br)	C[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]H)(Br)2{2|C<4>,3|H<1>}	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]Br2)(H){1|C<3>,2|C<4>,4|H<1>}	Br(C[3]C[3,5]2Br)	118.9600	3.401	2	118.9600	11.568	2	118.9600	11.568	2	119.1497	6.535	4	119.2542	3.428	10	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	Br	4:4:1:1:	4:4:4:3:	4:	C[3,3x6]-4:C[3,6,6]-4:Br-1:H-1:	C[3,3x6]-4:C[6,6]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,3x6]C[3,6,6]C[3x6]C[4x6])(C[3,6,6]C[3,3x6]C[6,6]C[6])(Br)(H)	C[3,6,6](C[3,3x6]C[3x6]C[4x6]C[3])(C[6,6]C[5,6]C[6]H)(C[3]C[3,3x6]BrH)(C[6]C[6]O)	Br(C[3]C[3,3x6]C[3,6,6]H)	C[3](C[3,3x6]C[3,6,6]C[3x6]C[4x6])(C[3,6,6]C[3,3x6]C[6,6]C[6])(Br)(H){1|O<1>,2|H<1>,2|O<2>,6|C<4>}	C[3,6,6](C[3,3x6]C[3x6]C[4x6]C[3])(C[6,6]C[5,6]C[6]H)(C[3]C[3,3x6]BrH)(C[6]C[6]O){2|O<2>,5|C<4>,6|H<1>}	Br(C[3]C[3,3x6]C[3,6,6]H)	123.2990	0.000	1	123.2990	0.000	1	123.2990	0.000	1	123.2990	0.000	1	123.2990	0.000	1	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:3:4:4:	4:	C[3]-4:C[3,6]-4:Br-1:Br-1:	C[3]-4:C[6]-3:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(Br)2	C[3,6](C[3]C[6a]C[3]H)(C[6]C[6,6a]O)(C[3]C[3]Br2)(C[6]C[6]HH)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(Br)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[3,6](C[3]C[6a]C[3]H)(C[6]C[6,6a]O)(C[3]C[3]Br2)(C[6]C[6]HH){2|H<1>,4|C<3>}	Br(C[3]C[3,6]C[3]Br)	119.7720	1.902	2	119.7720	3.618	2	119.7720	3.618	2	119.7720	3.618	2	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:3:2:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Br)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]C)(OC)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Br)2{1|C<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]C)(OC){1|C<4>,4|H<1>}	Br(C[3]C[3,6]2Br)	118.7145	2.203	2	118.7145	4.852	2	118.7145	4.852	2	118.7145	4.852	2	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2{3|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	Br(C[3]C[3,6]2Br)	119.8365	2.376	4	120.0821	15.450	12	120.0371	13.365	16	120.2133	10.197	23	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2{3|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H){2|H<1>,3|C<4>}	Br(C[3]C[3,6]2Br)	120.2049	4.670	8	120.0821	15.450	12	120.0371	13.365	16	120.2133	10.197	23	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[6]CH)(H)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2{3|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[6]CH)(H){2|C<4>,3|H<1>}	Br(C[3]C[3,6]2Br)	119.9860	5.463	2	119.9860	29.846	2	120.0371	13.365	16	120.2133	10.197	23	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Br)2	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Br2)(C[6]C[6]HH)(H)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Br)2{1|C<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Br2)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	Br(C[3]C[3,6]2Br)	119.8180	0.745	2	119.8180	0.555	2	120.0371	13.365	16	120.2133	10.197	23	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6,6]H)(Br)2	C[3,6](C[3,6]C[6,6]C[3]C)(C[6,6]C[3x6]C[6]H)(C[3]C[3,6]Br2)(H)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6,6]H)(Br)2{2|H<1>,4|C<4>}	C[3,6](C[3,6]C[6,6]C[3]C)(C[6,6]C[3x6]C[6]H)(C[3]C[3,6]Br2)(H){4|C<4>,4|H<1>}	Br(C[3]C[3,6]2Br)	120.3070	2.442	2	120.3070	5.965	2	120.3070	5.965	2	120.2133	10.197	23	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Br)2	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(H)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Br)2{3|C<4>,3|H<1>}	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(H){1|C<3>,2|H<1>,5|C<4>}	Br(C[3]C[3,6]2Br)	119.8837	2.282	3	119.8837	5.207	3	119.8837	5.207	3	120.2133	10.197	23	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:Br-1:F-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(Br)(F)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]BrF)(C[6]C[3,6]HH)(H)	Br(C[3]C[3,6]2F)	C[3](C[3,6]C[3,6]C[6]H)2(Br)(F){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]BrF)(C[6]C[3,6]HH)(H){2|C<4>,3|H<1>}	Br(C[3]C[3,6]2F)	122.0245	0.271	2	122.0245	0.073	2	122.0245	0.073	2	120.2133	10.197	23	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Br)2	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Br)2{3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	Br(C[3]C[3,6]2Br)	120.3430	0.780	4	120.3430	0.608	4	120.1991	2.525	22	120.6401	2.453	38	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2{3|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	Br(C[3]C[3,6]2Br)	120.1324	1.894	14	120.1324	3.586	14	120.1991	2.525	22	120.6401	2.453	38	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)2(Br)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]HH)(CH3)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6]C)2(Br)2{2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]HH)(CH3){2|H<1>,3|C<4>}	Br(C[3]C[3,6]2Br)	120.2885	1.212	4	120.2885	1.469	4	120.1991	2.525	22	120.6401	2.453	38	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:C[6,6]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6,6]H)(Br)2	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6]Br2)(CH3)	Br(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6,6]H)(Br)2{2|H<1>,4|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6]Br2)(CH3){1|N<3>,2|C<4>,5|H<1>}	Br(C[3]C[3,6]2Br)	122.0690	2.500	2	122.0690	6.252	2	122.0690	6.252	2	120.6401	2.453	38	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:Br-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)2(Br)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]BrH)(C[6]C[3,6]HH)(CH3)	Br(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)2(Br)(H){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]BrH)(C[6]C[3,6]HH)(CH3){2|H<1>,3|C<4>}	Br(C[3]C[3,6]2H)	121.3360	0.730	2	121.3360	0.533	2	121.3360	0.533	2	120.6401	2.453	38	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2	C[3,6](C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|Br<1>,1|C<3>,2|H<1>}	Br(C[3]C[3,6]C[3]Br)	120.6350	0.269	2	120.8786	1.390	8	120.8786	1.390	8	120.6401	2.453	38	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2	C[3,6](C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,3|H<1>}	Br(C[3]C[3,6]C[3]Br)	121.0108	1.776	4	120.8786	1.390	8	120.8786	1.390	8	120.6401	2.453	38	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2	C[3,6](C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|O<1>}	Br(C[3]C[3,6]C[3]Br)	120.8580	0.081	2	120.8786	1.390	8	120.8786	1.390	8	120.6401	2.453	38	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]HH)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	Br(C[3]C[3,6]C[3]Br)	121.4830	0.721	2	121.5258	2.767	4	121.5258	2.767	4	120.6401	2.453	38	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]HH)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]HH){2|C<4>,3|H<1>}	Br(C[3]C[3,6]C[3]Br)	121.5685	2.788	2	121.5258	2.767	4	121.5258	2.767	4	120.6401	2.453	38	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3,6]	Br	4:4:4:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-4:Br-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]HH)(Br)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]BrC)(H)	Br(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]HH)(Br){4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]BrC)(H){1|H<1>,4|C<3>}	Br(C[3]C[3,6]2C)	114.4655	1.039	2	114.4655	1.079	2	114.4655	1.079	2	114.4655	1.079	2	120.2259	6.099	67	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:3:3:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-3:Br-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	Br(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	Br(C[3]C[3]N[3]C)	119.7510	0.000	1	119.7510	0.000	1	119.7510	0.000	1	119.7510	0.000	1	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(Br)2	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	Br(C[3]C[3]2Br)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(Br)2{2|C<3>}	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|C<3>,2|H<1>}	Br(C[3]C[3]2Br)	118.8395	1.784	2	118.8395	3.183	2	118.7636	0.988	19	118.7636	0.988	19	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	Br(C[3]C[3]2Br)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2{2|C<3>}	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,2|C<3>}	Br(C[3]C[3]2Br)	118.7818	0.926	10	118.7547	0.912	17	118.7636	0.988	19	118.7636	0.988	19	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	Br(C[3]C[3]2Br)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2{2|C<3>}	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	Br(C[3]C[3]2Br)	118.7160	1.069	7	118.7547	0.912	17	118.7636	0.988	19	118.7636	0.988	19	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	Br(C[3]C[3]2Br)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	Br(C[3]C[3]2Br)	118.0670	0.978	12	118.0670	0.956	12	118.3336	1.187	36	118.3211	1.159	37	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Br)2	C[3](C[3]C[3]C[6]C)(C[3]C[3]Br2)(H)2	Br(C[3]C[3]2Br)	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Br)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]Br2)(H)2{1|H<1>,2|C<4>}	Br(C[3]C[3]2Br)	118.4680	0.081	2	118.4680	0.006	2	118.3336	1.187	36	118.3211	1.159	37	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Br)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)2	Br(C[3]C[3]2Br)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Br)2{2|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)2{2|C<4>,3|C<3>}	Br(C[3]C[3]2Br)	117.7643	1.967	4	117.7643	3.869	4	118.3336	1.187	36	118.3211	1.159	37	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2	Br(C[3]C[3]2Br)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2{2|C<3>}	Br(C[3]C[3]2Br)	118.6228	0.961	18	118.6228	0.924	18	118.3336	1.187	36	118.3211	1.159	37	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	Br(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	Br(C[3]C[3]2H)	117.8720	0.000	1	117.8720	0.000	1	117.8720	0.000	1	118.3211	1.159	37	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:Br-1:Br-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H)	Br(C[3]C[3,5]C[3]Br)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2{1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	Br(C[3]C[3,5]C[3]Br)	120.1400	1.978	2	120.2613	2.905	6	120.2613	2.905	6	120.1555	2.845	8	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:Br-1:Br-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H)	Br(C[3]C[3,5]C[3]Br)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2{1|O<1>,5|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H){1|O<1>,2|H<1>,5|C<3>}	Br(C[3]C[3,5]C[3]Br)	120.3220	1.877	4	120.2613	2.905	6	120.2613	2.905	6	120.1555	2.845	8	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(Br)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(C[6a]C[6a]2)(H)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(Br)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	Br(C[3]C[3,6]C[3]Br)	119.8380	2.263	2	119.8380	5.120	2	119.8380	5.120	2	120.1555	2.845	8	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:3:4:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Br)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)	Br(C[3]C[3]2Br)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Br)2{2|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH){2|Br<1>,4|C<3>,4|H<1>}	Br(C[3]C[3]2Br)	121.3978	4.418	4	121.3978	19.519	4	121.3978	19.519	4	121.3978	19.519	4	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)2	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	Br(C[3]C[3]2Br)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)2	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	Br(C[3]C[3]2Br)	119.0918	2.047	4	119.0918	4.190	4	119.0918	4.190	4	119.2110	2.823	6	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	Br(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	Br(C[3]C[3]2H)	120.2780	0.000	1	120.2780	0.000	1	119.4495	1.373	2	119.2110	2.823	6	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	Br(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	Br(C[3]C[3]2H)	118.6210	0.000	1	118.6210	0.000	1	119.4495	1.373	2	119.2110	2.823	6	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(Br)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO)	Br(C[3]C[3]2Br)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(Br)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO){2|C<3>}	Br(C[3]C[3]2Br)	119.6440	0.057	2	119.6440	0.003	2	119.6440	0.003	2	119.6440	0.003	2	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	Br(C[3]C[3,6]C[3]Br)	120.4058	1.937	6	120.4078	2.833	12	120.4078	2.833	12	120.8788	1.709	31	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	Br(C[3]C[3,6]C[3]Br)	120.9330	0.563	2	120.4078	2.833	12	120.4078	2.833	12	120.8788	1.709	31	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	Br(C[3]C[3,6]C[3]Br)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{3|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){3|C<4>,3|H<1>}	Br(C[3]C[3,6]C[3]Br)	120.1483	1.939	4	120.4078	2.833	12	120.4078	2.833	12	120.8788	1.709	31	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)2	C[3](C[3]C[3]Br2)(C[3]C[3]CH)(CCHH)(CH3)	Br(C[3]C[3]2Br)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)2	C[3](C[3]C[3]Br2)(C[3]C[3]CH)(CCHH)(CH3)	Br(C[3]C[3]2Br)	120.5403	0.852	4	120.5403	0.727	4	121.1325	0.878	16	120.8788	1.709	31	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	Br(C[3]C[3]2Br)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	Br(C[3]C[3]2Br)	121.0295	0.128	2	121.0295	0.016	2	121.1325	0.878	16	120.8788	1.709	31	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCHO)(CH3)	Br(C[3]C[3]2Br)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCHO)(CH3)	Br(C[3]C[3]2Br)	119.9755	0.882	2	119.9755	0.778	2	121.1325	0.878	16	120.8788	1.709	31	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CC[3]HH)2	Br(C[3]C[3]2Br)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CC[3]HH)2	Br(C[3]C[3]2Br)	121.7436	0.666	8	121.7436	0.443	8	121.1325	0.878	16	120.8788	1.709	31	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Br)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH)	Br(C[3]C[3]2Br)	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Br)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH){3|C<4>,3|H<1>}	Br(C[3]C[3]2Br)	121.0005	1.180	2	121.0005	1.393	2	121.0005	1.393	2	120.8788	1.709	31	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(CH3)2	Br(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(CH3)2	Br(C[3]C[3]2H)	122.2270	0.000	1	122.2270	0.000	1	122.2270	0.000	1	120.8788	1.709	31	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:S-2:Br-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)2	Br(C[3]C[3]2S)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)2	Br(C[3]C[3]2S)	117.6930	0.000	1	117.6930	0.000	1	117.6930	0.000	1	117.6930	0.000	1	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:2:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:S-2:Br-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	C[3](C[3]C[3]BrS)(C[3]C[3]HH)(CH3)(CN)	Br(C[3]C[3]2S)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	C[3](C[3]C[3]BrS)(C[3]C[3]HH)(CH3)(CN)	Br(C[3]C[3]2S)	117.4710	0.000	1	117.4710	0.000	1	117.4710	0.000	1	117.4710	0.000	1	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:3:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br)	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	Br(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br){2|C<3>}	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	Br(C[3]C[3]2C)	118.9130	0.000	1	118.9130	0.000	1	118.9130	0.000	1	118.9130	0.000	1	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:3:1:	4:3:4:4:	4:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br)	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(CH3)	Br(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br){2|C<3>}	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	Br(C[3]C[3]2C)	118.7270	0.000	1	118.7270	0.000	1	118.7270	0.000	1	118.7270	0.000	1	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	Br(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2{2|C<3>}	Br(C[3]C[3]2C)	121.4730	0.000	1	121.4730	0.000	1	120.0585	4.002	2	120.0585	4.002	2	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	Br(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2{2|C<3>}	Br(C[3]C[3]2C)	118.6440	0.000	1	118.6440	0.000	1	120.0585	4.002	2	120.0585	4.002	2	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:4:1:	4:4:1:1:	4:	C[6]-4:C[3]-4:C[3]-4:Br-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6]C[6,6a]C[6a]O[6])(C[3]C[3]HH)2(Br)	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2	Br(C[3]C[3]2C[6])	C[3](C[6]C[6,6a]C[6a]O[6])(C[3]C[3]HH)2(Br){5|C<3>}	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2{1|O<2>,2|C<3>}	Br(C[3]C[3]2C[6])	115.4010	0.475	2	115.4010	0.226	2	115.4010	0.226	2	115.4010	0.226	2	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:Br-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHOO)(Br)	C[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	Br(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHOO)(Br)	C[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	Br(C[3]C[3]2C)	118.0015	0.378	2	118.0015	0.143	2	118.0015	0.143	2	118.0015	0.143	2	119.3053	3.374	120	119.9745	5.899	234
486	486	924	0:SP3_SP-NON_SP3	C[3]	C[3]	Br	4:4:4:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:C-4:Br-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHOO)(Br)	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	Br(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHOO)(Br)	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	Br(C[3]C[3]2C)	117.0720	0.636	2	117.0720	0.405	2	117.0720	0.405	2	117.0720	0.405	2	119.3053	3.374	120	119.9745	5.899	234
486	486	930	0:SP3_SP2_SP3	C[3,3,5]	C[3,3,5]	C	4:4:12:3:	4:4:12:1:	4:2:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-3:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:O-2:O-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(COO)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Br2)(H)	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC)(O)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(COO){1|C<3>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Br2)(H){1|C<3>,6|H<1>}	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC)(O)	125.9732	2.491	4	125.9732	6.207	4	126.2188	8.316	8	126.2188	8.316	8	126.2188	8.316	8	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,3,5]	C[3,3,5]	C	4:4:12:3:	4:4:12:1:	4:2:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-3:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:O-2:O-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(COO)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC[6a])(O)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(COO){1|C<3>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|C<3>,6|H<1>}	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC[6a])(O)	126.4643	3.611	4	126.4643	13.036	4	126.2188	8.316	8	126.2188	8.316	8	126.2188	8.316	8	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,3]	C[3,3]	C	4:4:4:3:	4:4:4:3:	4:2:1:	C[3,6,6]-4:C[3,6,6]-4:C[3,3]-4:C-3:	C[3,6,6]-4:C[3,6,6]-4:C[3,3]-4:C-3:	C[3,3]-4:O-2:O-1:	C[3,3](C[3,6,6]C[3,3]C[3x6]2)2(C[3,3]C[3,6,6]2C)(COO)	C[3,3](C[3,6,6]C[3,3]C[3x6]2)2(C[3,3]C[3,6,6]2C)(COO)	C(C[3,3]C[3,6,6]2C[3,3])(OC)(O)	C[3,3](C[3,6,6]C[3,3]C[3x6]2)2(C[3,3]C[3,6,6]2C)(COO){4|H<1>,8|C<4>}	C[3,3](C[3,6,6]C[3,3]C[3x6]2)2(C[3,3]C[3,6,6]2C)(COO){4|H<1>,8|C<4>}	C(C[3,3]C[3,6,6]2C[3,3])(OC)(O)	128.2380	1.302	2	128.2380	1.696	2	128.2380	1.696	2	128.2380	1.696	2	128.2380	1.696	2	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,3]	C[3,6,6]	C	4:4:4:3:	4:4:4:4:	4:2:1:	C[3,6,6]-4:C[3,6,6]-4:C[3,3]-4:C-3:	C[3,3]-4:C[3,3]-4:C[3x6]-4:C[3x6]-4:	C[3,3]-4:O-2:O-1:	C[3,3](C[3,6,6]C[3,3]C[3x6]2)2(C[3,3]C[3,6,6]2C)(COO)	C[3,6,6](C[3,3]C[3,6,6]C[3,3]C)2(C[3x6]C[6,6]2H)2	C(C[3,3]C[3,6,6]2C[3,3])(OC)(O)	C[3,3](C[3,6,6]C[3,3]C[3x6]2)2(C[3,3]C[3,6,6]2C)(COO){4|H<1>,8|C<4>}	C[3,6,6](C[3,3]C[3,6,6]C[3,3]C)2(C[3x6]C[6,6]2H)2{4|C<4>,8|H<1>}	C(C[3,3]C[3,6,6]2C[3,3])(OC)(O)	126.1385	0.620	4	126.1385	0.385	4	126.1385	0.385	4	126.1385	0.385	4	126.1385	0.385	4	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,4,5,6]	C[3,4,5,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[3,4,5,6]-4:P[3,4,4]-4:C[4,5,5,6]-4:C-3:	C[3,4,5,6]-4:P[3,4,4]-4:C[4,5,5,6]-4:H-1:	C[3,4,5,6]-4:O-2:O-1:	C[3,4,5,6](C[3,4,5,6]C[4,5,5,6]P[3,4,4]H)(P[3,4,4]C[3,4,5,6]C[4,4,5,5]W)(C[4,5,5,6]C[4,4,5,5]C[5,6]C)(COO)	C[3,4,5,6](C[3,4,5,6]C[4,5,5,6]P[3,4,4]C)(P[3,4,4]C[3,4,5,6]C[4,4,5,5]W)(C[4,5,5,6]C[4,4,5,5]C[5,6]C)(H)	C(C[3,4,5,6]C[3,4,5,6]C[4,5,5,6]P[3,4,4])(OC)(O)	C[3,4,5,6](C[3,4,5,6]C[4,5,5,6]P[3,4,4]H)(P[3,4,4]C[3,4,5,6]C[4,4,5,5]W)(C[4,5,5,6]C[4,4,5,5]C[5,6]C)(COO){1|C<3>,3|C<4>}	C[3,4,5,6](C[3,4,5,6]C[4,5,5,6]P[3,4,4]C)(P[3,4,4]C[3,4,5,6]C[4,4,5,5]W)(C[4,5,5,6]C[4,4,5,5]C[5,6]C)(H){1|C<3>,3|C<4>}	C(C[3,4,5,6]C[3,4,5,6]C[4,5,5,6]P[3,4,4])(OC)(O)	121.8390	0.996	2	121.8390	0.991	2	121.8390	0.991	2	121.8390	0.991	2	121.8390	0.991	2	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,4,5]	C[3,4,5]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:N-3:O-1:	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){4|H<1>}	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H){4|H<1>}	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	127.8740	4.865	2	127.8740	23.667	2	127.8740	23.667	2	127.8740	23.667	2	130.0274	8.183	25	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,4,5]	C[3,4,5]	C	4:4:4:3:	4:4:4:3:	4:3:1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C[3,4,5]-4:N-3:O-1:	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){1|H<1>,2|C<3>}	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){1|H<1>,2|C<3>}	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	130.0242	2.997	15	130.0242	8.983	15	130.2147	7.393	23	130.2147	7.393	23	130.0274	8.183	25	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,4,5]	C[3,4,5]	C	4:4:4:3:	4:4:4:3:	4:3:1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C[3,4,5]-4:N-3:O-1:	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){1|H<1>,2|C<3>}	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){1|H<1>,2|C<3>}	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	130.5718	2.246	8	130.5718	5.045	8	130.2147	7.393	23	130.2147	7.393	23	130.0274	8.183	25	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,4,5]	C[3,5,5]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-3:H-1:	C[3,4,5]-4:N-3:O-1:	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){1|H<1>,2|C<3>}	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H){1|H<1>,2|C<3>}	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	120.3972	1.287	8	120.3972	1.657	8	120.2982	1.363	12	120.2982	1.363	12	120.4921	1.737	13	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,4,5]	C[3,5,5]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-3:H-1:	C[3,4,5]-4:N-3:O-1:	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){1|H<1>,2|C<3>}	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H){1|H<1>,2|C<3>}	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	120.1003	1.025	4	120.1003	1.051	4	120.2982	1.363	12	120.2982	1.363	12	120.4921	1.737	13	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,4,5]	C[3,5,5]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-4:H-1:	C[3,4,5]-4:N-3:O-1:	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	C[3,5,5](C[3,4,5]C[3,4,5]2C)(C[3,4,5]C[3,4,5]2H)(C[5,5]C[3,5,5]HH)(H)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){4|H<1>}	C[3,5,5](C[3,4,5]C[3,4,5]2C)(C[3,4,5]C[3,4,5]2H)(C[5,5]C[3,5,5]HH)(H){3|H<1>}	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	122.8180	0.000	1	122.8180	0.000	1	122.8180	0.000	1	122.8180	0.000	1	120.4921	1.737	13	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5,6]	C[3,5,5,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[3,5,5,6]-4:C[4x5,6]-4:C[3,5,5]-4:C-3:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:O-2:O-1:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]O[5,5]C)(COO)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]C)(C[3,5,5]C[3,5,5,6]O[5,5]C)(C[3x5,6]C[4x5]C[5,6]H)(H)	C(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])(OC)(O)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]O[5,5]C)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]C)(C[3,5,5]C[3,5,5,6]O[5,5]C)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])(OC)(O)	124.9390	0.000	1	124.9390	0.000	1	124.9390	0.000	1	124.9390	0.000	1	124.9390	0.000	1	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5,6]	C[3,5,5]	C	4:4:4:3:	4:4:2:4:	4:2:1:	C[3,5,5,6]-4:C[4x5,6]-4:C[3,5,5]-4:C-3:	C[3,5,5,6]-4:C[3,5,5,6]-4:O[5,5]-2:C-4:	C[3,5,5,6]-4:O-2:O-1:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]O[5,5]C)(COO)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]C)(O[5,5]C[4x5])(CHHN)	C(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])(OC)(O)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]O[5,5]C)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]C)(O[5,5]C[4x5])(CHHN){1|C<4>,1|H<1>,3|C<3>}	C(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])(OC)(O)	128.7810	0.000	1	128.7810	0.000	1	128.7810	0.000	1	128.7810	0.000	1	128.7810	0.000	1	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:O-2:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COO)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COO){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	124.0580	0.000	1	124.0580	0.000	1	124.0580	0.000	1	124.8215	11.226	4	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:S-2:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COS)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5,5]C[3,5]2C[5,5])(SC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COS){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(SC)(O)	120.5160	0.000	1	120.5160	0.000	1	120.5160	0.000	1	124.8215	11.226	4	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:1:	4:2:1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:O-2:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]O)(C[3,5]C[3,5]C[5]C)(COO)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]O)(C[3,5]C[3,5]C[5]C)(COO){2|C<3>,2|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5,6a]C[5,6a]C[6a])(H){1|O<2>,2|H<1>,3|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	126.4310	0.000	1	126.4310	0.000	1	126.4310	0.000	1	124.8215	11.226	4	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:1:	4:2:1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6]-3:H-1:	C[3,5,5]-4:O-2:S-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5,6]H)(C[3,5]C[3,5]C[5,6]H)(COS)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H)	C(C[3,5,5]C[3,5]2C[5,5])(OC)(S)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5,6]H)(C[3,5]C[3,5]C[5,6]H)(COS){1|C<2>,3|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H){1|C<2>,2|H<1>,3|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(OC)(S)	128.2810	0.000	1	128.2810	0.000	1	128.2810	0.000	1	124.8215	11.226	4	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	121.4570	0.000	1	120.7790	0.919	2	120.5810	0.577	3	120.7742	0.991	6	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,5|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	120.1010	0.000	1	120.7790	0.919	2	120.5810	0.577	3	120.7742	0.991	6	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2N)(CC[6a]O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2N)(CC[6a]O){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	120.1850	0.000	1	120.1850	0.000	1	120.5810	0.577	3	120.7742	0.991	6	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:N-3:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(CNO)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5,5]C[3,5]2C[5,5])(NCH)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(CNO){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(NCH)(O)	119.4400	0.000	1	119.4400	0.000	1	119.4400	0.000	1	120.7742	0.991	6	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]C)(C[3,5]C[3,5]C[5]H)(CC[6a]O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]C)(C[3,5]C[3,5]C[5]H)(CC[6a]O){2|C<3>,2|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	121.9290	0.000	1	121.9290	0.000	1	121.9290	0.000	1	120.7742	0.991	6	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]C)(C[3,5]C[3,5]C[5]H)(CC[6a]O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(H)	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]C)(C[3,5]C[3,5]C[5]H)(CC[6a]O){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(H){1|H<1>,3|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	121.5330	0.000	1	121.5330	0.000	1	121.5330	0.000	1	120.7742	0.991	6	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:3:	4:2:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5,5]-4:O-2:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COO)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO)	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COO){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO){1|Cl<1>,1|H<1>,4|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	118.9100	0.000	1	118.9100	0.000	1	118.9100	0.000	1	120.5145	5.388	4	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:3:	4:2:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5,5]-4:S-2:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COS)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO)	C(C[3,5,5]C[3,5]2C[5,5])(SC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COS){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(SC)(O)	123.9530	0.000	1	123.9530	0.000	1	123.9530	0.000	1	120.5145	5.388	4	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:3:	4:2:1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,5,5]-4:O-2:S-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5,6]H)(C[3,5]C[3,5]C[5,6]H)(COS)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)	C(C[3,5,5]C[3,5]2C[5,5])(OC)(S)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5,6]H)(C[3,5]C[3,5]C[5,6]H)(COS){1|C<2>,3|C<3>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(OC)(S)	119.3930	0.000	1	119.3930	0.000	1	119.3930	0.000	1	120.5145	5.388	4	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:3:	4:2:1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5]-3:C-3:	C[3,5,5]-4:O-2:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]O)(C[3,5]C[3,5]C[5]C)(COO)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO)	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]O)(C[3,5]C[3,5]C[5]C)(COO){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO){1|H<1>,1|O<2>,2|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	119.8020	0.000	1	119.8020	0.000	1	119.8020	0.000	1	120.5145	5.388	4	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:3:	4:3:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,4|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	124.0940	0.000	1	122.5150	4.986	2	123.2963	4.325	3	122.4620	5.668	4	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:3:	4:3:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	120.9360	0.000	1	122.5150	4.986	2	123.2963	4.325	3	122.4620	5.668	4	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:3:	4:3:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2N)(CC[6a]O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2N)(CC[6a]O){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|H<1>,1|N<3>,4|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	124.8590	0.000	1	124.8590	0.000	1	123.2963	4.325	3	122.4620	5.668	4	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,5]	C[3,5]	C	4:4:4:3:	4:4:3:3:	4:3:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5,5]-4:N-3:O-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(CNO)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CNO)	C(C[3,5,5]C[3,5]2C[5,5])(NCH)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(CNO){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CNO){2|H<1>,4|C<3>}	C(C[3,5,5]C[3,5]2C[5,5])(NCH)(O)	119.9590	0.000	1	119.9590	0.000	1	119.9590	0.000	1	122.4620	5.668	4	121.9909	7.196	18	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,6]	C[3,5,6]	C	4:4:3:3:	4:4:3:4:	4:3:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-3:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-4:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CF3)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O){1|C<2>,1|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CF3){1|C<2>,1|C<4>}	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	124.2170	0.000	1	124.2170	0.000	1	124.2170	0.000	1	124.2170	0.000	1	124.9062	15.776	9	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,6]	C[3,5,6]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-3:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[5a]H)(CC[6a]O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C)(H)	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[5a]H)(CC[6a]O){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C)(H){2|C<3>,3|H<1>}	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	119.7780	0.000	1	119.7780	0.000	1	119.3430	0.378	2	119.3430	0.378	2	124.9062	15.776	9	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,6]	C[3,5,6]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-3:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6]H)(CC[6a]O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C)(H)	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6]H)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C)(H){2|C<3>,3|H<1>}	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	118.9080	0.000	1	118.9080	0.000	1	119.3430	0.378	2	119.3430	0.378	2	124.9062	15.776	9	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,6]	C[3,5,6]	C	4:4:4:3:	4:4:4:4:	4:2:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3,5,6]-4:O-2:O-1:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(COO)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]O)(C[3]C[3,5,6]CH)(CF3)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(OC)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(COO){1|C<3>,1|C<4>,1|O<2>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]O)(C[3]C[3,5,6]CH)(CF3){1|H<1>,2|C<3>}	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(OC)(O)	129.9175	1.497	2	129.9175	2.241	2	129.9175	2.241	2	129.9175	2.241	2	124.9062	15.776	9	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,6]	C[3,5,6]	C	4:4:4:3:	4:4:4:4:	4:3:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CC[6a]O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]H)(C[3]C[3,5,6]CH)(CF3)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CC[6a]O){1|C<3>,2|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]H)(C[3]C[3,5,6]CH)(CF3){1|C<3>,1|C<4>,1|H<1>}	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	124.3160	1.249	2	124.3160	1.559	2	124.3160	1.559	2	124.3160	1.559	2	124.9062	15.776	9	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,6]	C[3,5,6]	C	4:4:4:3:	4:4:4:4:	4:4:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3,5,6]-4:C-4:O-1:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CCO)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CF3)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CH3)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CCO){1|C<3>,1|C<4>,1|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CF3){1|C<3>,1|C<4>,1|H<1>}	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CH3)(O)	126.3930	2.076	2	126.3930	4.310	2	126.3930	4.310	2	126.3930	4.310	2	124.9062	15.776	9	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,6]	C[3,6,6]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-3:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-1:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[5a]H)(CC[6a]O)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H)	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[5a]H)(CC[6a]O){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	118.4850	0.000	1	118.4850	0.000	1	118.4770	0.000	2	118.4770	0.000	2	118.4770	0.000	2	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,6]	C[3,6,6]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-3:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-1:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6]H)(CC[6a]O)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H)	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6]H)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	118.4690	0.000	1	118.4690	0.000	1	118.4770	0.000	2	118.4770	0.000	2	118.4770	0.000	2	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,6]	C[3]	C	4:4:4:3:	4:4:3:1:	4:2:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:O-2:O-1:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(COO)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(OC)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(COO){1|C<3>,1|C<4>,1|O<2>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){2|O<2>,3|C<3>}	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(OC)(O)	123.2085	1.460	2	123.2085	2.132	2	123.2085	2.132	2	123.2085	2.132	2	123.5952	4.637	6	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,6]	C[3]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CC[6a]O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CC[6a]O){1|C<3>,2|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	125.3900	0.488	2	125.3900	0.238	2	125.3900	0.238	2	125.3900	0.238	2	123.5952	4.637	6	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5,6]	C[3]	C	4:4:4:3:	4:4:3:1:	4:4:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C-4:O-1:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CCO)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CH3)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CCO){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|O<2>,2|C<3>,2|C<4>}	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CH3)(O)	122.1870	3.179	2	122.1870	10.107	2	122.1870	10.107	2	122.1870	10.107	2	123.5952	4.637	6	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,3x5]	C	4:4:3:3:	4:4:4:3:	4:2:1:	C[3,3x5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5]-4:C[3x5]-4:C[5]-3:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO)	C[3,3x5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[3x5]C[5,6a]2C[5])(C[5]O[5]O)	C(C[3,5]C[3,3x5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[3,3x5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[3x5]C[5,6a]2C[5])(C[5]O[5]O){1|C<4>,1|H<1>,4|C<3>}	C(C[3,5]C[3,3x5]C[5,6a]C[3,5])(OC)(O)	121.0380	0.000	1	121.0380	0.000	1	121.0380	0.000	1	121.0380	0.000	1	121.0380	0.000	1	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[5,5]-4:C[3,5]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]2)(COO)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5]H)(C[3,5]C[3,5]C[5]H)(H)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]2)(COO){2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5]H)(C[3,5]C[3,5]C[5]H)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	114.7160	0.000	1	114.7160	0.000	1	114.7160	0.000	1	114.9845	0.144	2	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO)	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]N[5]H)(H)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO){2|C<4>,3|H<1>}	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]N[5]H)(H){1|C<4>,1|N<2>,4|H<1>}	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	115.2530	0.000	1	115.2530	0.000	1	115.2530	0.000	1	114.9845	0.144	2	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:3:3:	4:4:4:3:	4:2:1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C[6a]-3:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(C[6a]C[6a]2)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,6|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	119.5200	0.000	1	119.5200	0.000	1	119.5200	0.000	1	119.2248	1.107	5	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:3:3:	4:4:4:3:	4:2:1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5,6]H)(C[3,5]C[3,5]C[5,6]H)(COS)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5,6]H)(C[3,5]C[3,5]C[5,6]H)(COS){1|C<2>,3|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	120.0030	0.000	1	120.0030	0.000	1	120.0030	0.000	1	119.2248	1.107	5	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:3:3:	4:4:4:3:	4:2:1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COO)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO){1|Cl<1>,1|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COO){4|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	118.5890	0.000	1	118.5890	0.000	1	119.4335	1.426	2	119.2248	1.107	5	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:3:3:	4:4:4:3:	4:2:1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COS)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COS){4|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	120.2780	0.000	1	120.2780	0.000	1	119.4335	1.426	2	119.2248	1.107	5	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:3:3:	4:4:4:3:	4:2:1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:C-3:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]O)(C[3,5]C[3,5]C[5]C)(COO)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO){1|H<1>,1|O<2>,2|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]O)(C[3,5]C[3,5]C[5]C)(COO){2|C<3>,2|H<1>}	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	117.7340	0.000	1	117.7340	0.000	1	117.7340	0.000	1	119.2248	1.107	5	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:3:3:	4:4:4:3:	4:3:1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O){4|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	122.5690	0.000	1	122.6035	0.002	2	122.2583	0.359	3	122.4565	0.396	4	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:3:3:	4:4:4:3:	4:3:1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O){4|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	122.6380	0.000	1	122.6035	0.002	2	122.2583	0.359	3	122.4565	0.396	4	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:3:3:	4:4:4:3:	4:3:1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2N)(CC[6a]O)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|H<1>,1|N<3>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2N)(CC[6a]O){4|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	121.5680	0.000	1	121.5680	0.000	1	122.2583	0.359	3	122.4565	0.396	4	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:3:3:	4:4:4:3:	4:3:1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:N-3:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CNO)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(CNO)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(NCC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CNO){2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(CNO){4|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(NCC)(O)	123.0510	0.000	1	123.0510	0.000	1	123.0510	0.000	1	122.4565	0.396	4	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:3:3:	4:4:4:3:	4:4:2:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C[6]-3:	C[3,5]-4:C-4:N-2:	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]O)(CCN)	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]O[5]H)(C[6]C[6]2)	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]O)(CCN){1|C<3>,2|C<4>,3|H<1>}	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]O[5]H)(C[6]C[6]2){1|O<1>,2|C<4>,7|H<1>}	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	120.9950	0.805	4	120.9950	0.648	4	120.9950	0.648	4	120.9950	0.648	4	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:4:3:	4:4:4:4:	4:2:1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[6a]P[5]H)(COO)	C[3,5,5](C[3,5]C[3,5]C[5]C)2(C[5,5]C[5]P[5]C)(CH3)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[6a]P[5]H)(COO){1|O<2>,1|W<6>,2|C<4>,3|C<3>}	C[3,5,5](C[3,5]C[3,5]C[5]C)2(C[5,5]C[5]P[5]C)(CH3){1|C<3>,1|H<1>,1|O<2>,1|W<6>,2|C<4>}	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	122.8210	0.000	1	122.8210	0.000	1	121.0670	6.153	2	121.0670	6.153	2	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,5]	C	4:4:4:3:	4:4:4:4:	4:2:1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]P[5]CH)(COO)	C[3,5,5](C[3,5]C[3,5]C[5]C)2(C[5,5]C[5]P[5]C)(CH3)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]P[5]CH)(COO){1|C<3>,1|O<2>,1|W<6>,2|C<4>}	C[3,5,5](C[3,5]C[3,5]C[5]C)2(C[5,5]C[5]P[5]C)(CH3){1|C<3>,1|H<1>,1|O<2>,1|W<6>,2|C<4>}	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	119.3130	0.000	1	119.3130	0.000	1	121.0670	6.153	2	121.0670	6.153	2	120.1196	6.082	17	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,6]	C	4:4:3:3:	3:4:4:4:	4:3:1:	C[3,5,6]-4:C[3]-4:N[5]-3:C-3:	C[6,6a]-3:C[3,5]-4:C[5,6]-4:C[3]-4:	C[3,5]-4:N-3:O-1:	C[3,5](C[3,5,6]C[6,6a]C[5,6]C[3])(C[3]C[3,5,6]HH)(N[5]C[5]C)(CNO)	C[3,5,6](C[6,6a]C[6,6a]C[6a])(C[3,5]C[3]N[5]C)(C[5,6]C[5]N[6]H)(C[3]C[3,5]HH)	C(C[3,5]C[3,5,6]C[3]N[5])(NCO)(O)	C[3,5](C[3,5,6]C[6,6a]C[5,6]C[3])(C[3]C[3,5,6]HH)(N[5]C[5]C)(CNO){1|N<3>,2|C<3>,3|H<1>}	C[3,5,6](C[6,6a]C[6,6a]C[6a])(C[3,5]C[3]N[5]C)(C[5,6]C[5]N[6]H)(C[3]C[3,5]HH){1|N<2>,3|C<3>,4|H<1>}	C(C[3,5]C[3,5,6]C[3]N[5])(NCO)(O)	120.5730	0.000	1	120.5730	0.000	1	120.5730	0.000	1	120.5730	0.000	1	120.0004	2.631	7	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H)	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO){3|C<4>,3|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H){1|N<2>,2|C<4>,4|H<1>}	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	117.7885	0.125	2	117.7885	0.016	2	119.1260	5.375	3	119.1260	5.375	3	120.0004	2.631	7	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)(COO)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]O[5]C)(H)	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)(COO){1|C<4>,1|O<1>,2|C<3>}	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]O[5]C)(H){1|C<3>,1|H<1>,2|O<1>}	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	121.8010	0.000	1	121.8010	0.000	1	119.1260	5.375	3	119.1260	5.375	3	120.0004	2.631	7	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C[5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5]-4:H-1:O-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CHO)	C[3,5,6](C[5,6]C[6a]C[6]N[5])(C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(H)	C(C[3,5]C[3,5,6]C[3,6]C[5])(H)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CHO){1|O<1>,1|S<4>,3|C<3>}	C[3,5,6](C[5,6]C[6a]C[6]N[5])(C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(H){1|O<1>,1|S<4>,3|C<3>,3|H<1>}	C(C[3,5]C[3,5,6]C[3,6]C[5])(H)(O)	120.1140	0.000	1	120.1140	0.000	1	120.1140	0.000	1	120.1140	0.000	1	120.0004	2.631	7	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5]-4:C-3:H-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H)	C(C[3,5]C[3,5,6]C[3,6]C[5])(CSiH)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<4>,3|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H){1|C<4>,1|S<4>,6|H<1>}	C(C[3,5]C[3,5,6]C[3,6]C[5])(CSiH)(H)	120.4560	0.000	1	120.4560	0.000	1	120.4560	0.000	1	120.4560	0.000	1	120.0004	2.631	7	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5,6]	C	4:4:4:3:	4:4:4:3:	4:3:1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C[3,5]-4:C[3,6]-4:C[5,6]-4:C[6a]-3:	C[3,5]-4:C-3:H-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]C[6a])(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(C[6a]C[6a]2)	C(C[3,5]C[3,5,6]C[3,6]C[5])(CHH)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]C[6a])(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(C[6a]C[6a]2){1|C<4>,1|S<4>,3|C<3>,7|H<1>}	C(C[3,5]C[3,5,6]C[3,6]C[5])(CHH)(H)	121.4820	0.000	1	121.4820	0.000	1	121.4820	0.000	1	121.4820	0.000	1	120.0004	2.631	7	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	3:4:4:3:	4:4:4:1:	4:2:1:	C[5,5a]-3:C[3,5]-4:C[3]-4:C-3:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[5,5a]N[5,5a]C[5a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(COO)	C[3,5](C[3,5]C[5,5a]C[3]C)(C[5]N[5,5a]HH)(C[3]C[3,5]HH)(H)	C(C[3,5]C[5,5a]C[3,5]C[3])(OC)(O)	C[3,5](C[5,5a]N[5,5a]C[5a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(COO){2|H<1>,3|C<3>}	C[3,5](C[3,5]C[5,5a]C[3]C)(C[5]N[5,5a]HH)(C[3]C[3,5]HH)(H){2|C<3>}	C(C[3,5]C[5,5a]C[3,5]C[3])(OC)(O)	121.1900	0.000	1	121.1900	0.000	1	121.1900	0.000	1	121.1900	0.000	1	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:2:3:3:	4:4:2:1:	4:3:1:	C[3,5]-4:O[3]-2:C[5]-3:C-3:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C-3:H-1:	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH)	C[3,5](C[3,5]C[5]O[3]C)(C[5]O[5]CH)(O[3]C[3,5])(H)	C(C[3,5]C[3,5]C[5]O[3])(CCH)(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH){1|C<4>,1|H<1>}	C[3,5](C[3,5]C[5]O[3]C)(C[5]O[5]CH)(O[3]C[3,5])(H){1|O<1>}	C(C[3,5]C[3,5]C[5]O[3])(CCH)(H)	123.6010	0.000	1	123.6010	0.000	1	123.6010	0.000	1	123.6010	0.000	1	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:3:4:3:	4:3:3:2:	4:2:1:	C[3,5]-4:N[3]-3:C[5]-4:C-3:	C[3,5]-4:C[6a]-3:N[3]-3:O[5]-2:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[6a]N[3]O[5])(N[3]C[3,5]H)(C[5]C[5]HH)(COO)	C[3,5](C[3,5]C[5]N[3]C)(C[6a]C[6a]2)(N[3]C[3,5]H)(O[5]C[5])	C(C[3,5]C[3,5]C[5]N[3])(OC)(O)	C[3,5](C[3,5]C[6a]N[3]O[5])(N[3]C[3,5]H)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>}	C[3,5](C[3,5]C[5]N[3]C)(C[6a]C[6a]2)(N[3]C[3,5]H)(O[5]C[5]){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C(C[3,5]C[3,5]C[5]N[3])(OC)(O)	121.5570	0.000	1	121.5570	0.000	1	121.5570	0.000	1	121.5570	0.000	1	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:3:4:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[5]-3:C[3]-4:C-3:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(C[3]C[3,5]HH)(COO)	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(C[3]C[3,5]HH)(COO){1|H<1>,3|C<3>}	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(H){3|C<3>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	116.7950	0.000	1	116.7950	0.000	1	116.7950	0.000	1	116.7950	0.000	1	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:2:3:	4:4:2:1:	4:2:1:	C[5,5]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(COO)	C[3,5](C[3,5]C[5,5]O[3]C)(C[5]C[5,5]CH)(O[3]C[3,5])(H)	C(C[3,5]C[3,5]C[5,5]O[3])(OC)(O)	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(COO){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C[3,5](C[3,5]C[5,5]O[3]C)(C[5]C[5,5]CH)(O[3]C[3,5])(H){1|C<3>,1|C<4>,2|H<1>}	C(C[3,5]C[3,5]C[5,5]O[3])(OC)(O)	123.5090	0.000	1	123.5090	0.000	1	123.5090	0.000	1	123.5090	0.000	1	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:2:3:	4:4:2:1:	4:4:1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C-4:O-1:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HH)(O[3]C[3,5])(H)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){1|C<3>,1|C<4>,5|H<1>}	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HH)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	124.1750	0.000	1	123.1732	1.410	9	122.9887	1.622	11	122.9887	1.622	11	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:2:3:	4:4:2:1:	4:4:1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C-4:O-1:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HH)(O[3]C[3,5])(H)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){2|C<4>,5|H<1>}	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HH)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	123.0480	1.204	8	123.1732	1.410	9	122.9887	1.622	11	122.9887	1.622	11	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:2:3:	4:4:2:1:	4:4:1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C-4:O-1:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HH)(O[3]C[3,5])(H)	C(C[3,5]C[3,5]C[5,6]O[3])(CHHO)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){2|C<4>,5|H<1>}	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HH)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	C(C[3,5]C[3,5]C[5,6]O[3])(CHHO)(O)	123.4330	0.000	1	123.4330	0.000	1	122.9887	1.622	11	122.9887	1.622	11	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:2:3:	4:4:2:1:	4:4:1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C-4:O-1:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HO)(O[3]C[3,5])(H)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){1|O<2>,2|C<4>,4|H<1>}	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HO)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	120.8840	0.000	1	120.8840	0.000	1	122.9887	1.622	11	122.9887	1.622	11	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:2:3:	4:4:3:2:	4:3:1:	C[3,5]-4:C[5]-4:O[3]-2:C-3:	C[3,5]-4:C[5]-4:C[6a]-3:O[3]-2:	C[3,5]-4:N-3:O-1:	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5]O[5]CO)(O[3]C[3,5])(CNO)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[6a]O[5]O)(C[6a]C[6a]2)(O[3]C[3,5])	C(C[3,5]C[3,5]C[5]O[3])(NC[6a]H)(O)	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5]O[5]CO)(O[3]C[3,5])(CNO){1|O<2>,3|C<3>}	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[6a]O[5]O)(C[6a]C[6a]2)(O[3]C[3,5]){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C(C[3,5]C[3,5]C[5]O[3])(NC[6a]H)(O)	123.0140	0.000	1	123.0140	0.000	1	123.0140	0.000	1	123.0140	0.000	1	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:2:3:	4:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:O[5]-2:C-3:	C[5,6]-4:C[3]-4:C[3,5]-4:C-3:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO)	C[3,5](C[5,6]C[6,6a]N[5,6]H)(C[3]C[3,5]C[5,6]C)(C[3,5]C[3]O[5]C)(COO)	C(C[3,5]C[3,5]C[3]O[5])(OC)(O)	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO){1|H<1>,2|C<3>,2|C<4>}	C[3,5](C[5,6]C[6,6a]N[5,6]H)(C[3]C[3,5]C[5,6]C)(C[3,5]C[3]O[5]C)(COO){2|C<4>,3|C<3>}	C(C[3,5]C[3,5]C[3]O[5])(OC)(O)	128.2420	0.000	1	128.2420	0.000	1	128.2420	0.000	1	128.2420	0.000	1	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,3x5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,3x5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO)	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5]C[3,3x5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C(C[3,5]C[3,3x5]C[5,6a]C[3,5])(OC)(O)	117.9860	0.000	1	117.9860	0.000	1	117.9860	0.000	1	114.3611	3.677	7	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,6|C<3>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,6|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	112.2030	0.000	1	112.2030	0.000	1	112.2030	0.000	1	114.3611	3.677	7	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6]-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H){1|C<2>,2|H<1>,3|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	114.3030	0.000	1	114.3030	0.000	1	114.3030	0.000	1	114.3611	3.677	7	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]2)(COO)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]H)(C[5]C[5]H)(H)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]2)(COO){2|H<1>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]H)(C[5]C[5]H)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	114.0410	0.000	1	114.0410	0.000	1	114.0410	0.000	1	114.3611	3.677	7	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO){1|Cl<1>,1|H<1>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	114.3250	0.000	1	114.7510	0.363	2	114.7510	0.363	2	114.3611	3.677	7	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	115.1770	0.000	1	114.7510	0.363	2	114.7510	0.363	2	114.3611	3.677	7	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:C-3:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO){1|H<1>,1|O<2>,2|C<3>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5,6a]C[5,6a]C[6a])(H){1|O<2>,2|H<1>,3|C<3>}	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	112.4930	0.000	1	112.4930	0.000	1	112.4930	0.000	1	114.3611	3.677	7	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:3:1:	4:3:1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	113.8260	0.000	1	115.0867	8.881	3	115.0867	8.881	3	115.7260	7.556	4	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:3:1:	4:3:1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|H<1>,1|N<3>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	112.9440	0.000	1	115.0867	8.881	3	115.0867	8.881	3	115.7260	7.556	4	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:3:1:	4:3:1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,5|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	118.4900	0.000	1	115.0867	8.881	3	115.0867	8.881	3	115.7260	7.556	4	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:3:1:	4:3:1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:N-3:O-1:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CNO)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(NCC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CNO){2|H<1>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(NCC)(O)	117.6440	0.000	1	117.6440	0.000	1	117.6440	0.000	1	115.7260	7.556	4	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]HH)(H)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO){2|C<4>,3|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]HH)(H){1|N<2>,1|N<3>,3|H<1>}	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	117.2120	0.000	1	117.2120	0.000	1	117.2120	0.000	1	122.6774	9.702	12	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]O[5]CH)(H)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO){1|C<4>,1|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]O[5]CH)(H){1|O<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	126.9940	0.000	1	126.9940	0.000	1	122.8307	11.258	6	122.6774	9.702	12	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){3|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	122.0650	0.000	1	122.0650	0.000	1	122.8307	11.258	6	122.6774	9.702	12	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	C(C[3,5]C[3,5]C[3]C[5])(OH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HO)(H){1|C<4>,1|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OH)(O)	125.6270	0.000	1	125.6270	0.000	1	122.8307	11.258	6	122.6774	9.702	12	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO){1|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|C<4>,1|N<2>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	119.0780	0.816	2	119.0780	0.666	2	122.8307	11.258	6	122.6774	9.702	12	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]O[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO){2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]O[5]HH)(H){1|O<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	124.1420	0.000	1	124.1420	0.000	1	122.8307	11.258	6	122.6774	9.702	12	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(COO)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(COO){2|H<1>,4|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H){3|C<3>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	121.3795	0.067	2	121.3795	0.005	2	123.5866	4.072	5	122.6774	9.702	12	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(COO)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(H)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(COO){1|H<1>,3|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(H){1|O<1>,4|C<3>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	125.0580	0.149	3	125.0580	0.022	3	123.5866	4.072	5	122.6774	9.702	12	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]S)(CC[6a]O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]S)(CC[6a]O){2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|S<2>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	121.7505	0.613	2	121.7505	0.376	2	121.7505	0.376	2	121.7720	0.189	3	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3]-4:S[5]-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(S[5]C[5]O)(CC[6a]O)	C[3,5](C[3,5]C[3]S[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C(C[3,5]C[3,5]C[3]S[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(S[5]C[5]O)(CC[6a]O){4|H<1>}	C[3,5](C[3,5]C[3]S[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C(C[3,5]C[3,5]C[3]S[5])(C[6a]C[6a]2)(O)	121.8150	0.000	1	121.8150	0.000	1	121.8150	0.000	1	121.7720	0.189	3	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:3:2:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[6a]-3:N-2:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N){2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H){1|O<1>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	123.6910	1.472	2	123.6910	2.167	2	123.6910	2.167	2	123.6910	2.167	2	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:4:2:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C-4:N-2:	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]O)(CCN)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]HH)(H)	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]O)(CCN){1|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	120.2385	0.523	4	120.2385	0.273	4	120.2385	0.273	4	120.2385	0.273	4	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:3:3:	4:4:4:4:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|O<1>,1|S<4>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	123.1380	0.000	1	123.1380	0.000	1	123.1380	0.000	1	123.1380	0.000	1	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:2:3:	4:2:1:	C[5,6]-4:C[3]-4:C[3,5]-4:C-3:	C[3,5]-4:C[3]-4:O[5]-2:C-3:	C[3,5]-4:O-2:O-1:	C[3,5](C[5,6]C[6,6a]N[5,6]H)(C[3]C[3,5]C[5,6]C)(C[3,5]C[3]O[5]C)(COO)	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO)	C(C[3,5]C[3,5]C[5,6]C[3])(OC)(O)	C[3,5](C[5,6]C[6,6a]N[5,6]H)(C[3]C[3,5]C[5,6]C)(C[3,5]C[3]O[5]C)(COO){2|C<4>,3|C<3>}	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO){1|H<1>,2|C<3>,2|C<4>}	C(C[3,5]C[3,5]C[5,6]C[3])(OC)(O)	126.6800	0.000	1	126.6800	0.000	1	126.6800	0.000	1	126.6800	0.000	1	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:3:1:	4:1:1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:H-1:O-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]CH)(CHO)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]O)(H)	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]CH)(CHO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]O)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	118.3920	2.688	2	118.3920	7.228	2	118.3920	7.228	2	118.3920	7.228	2	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:3:4:	4:2:1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-3:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[6a]P[5]H)(COO)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]C)(CH3)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[6a]P[5]H)(COO){1|O<2>,1|W<6>,2|C<4>,3|C<3>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]C)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	114.8160	0.000	1	114.8160	0.000	1	116.5945	6.326	2	116.5945	6.326	2	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:3:4:	4:2:1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-3:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]P[5]CH)(COO)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]C)(CH3)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]P[5]CH)(COO){1|C<3>,1|O<2>,1|W<6>,2|C<4>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]C)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	118.3730	0.000	1	118.3730	0.000	1	116.5945	6.326	2	116.5945	6.326	2	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:H-1:O-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CHO)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CHO){2|H<1>,4|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H){2|H<1>,4|C<3>}	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	119.2580	0.000	1	119.2580	0.000	1	119.2580	0.000	1	119.2580	0.000	1	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:N-2:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(CHN)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HN)(H)	C(C[3,5]C[3,5]C[3]C[5])(NN)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(CHN){1|N<2>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HN)(H){2|H<1>,2|O<2>}	C(C[3,5]C[3,5]C[3]C[5])(NN)(H)	120.6440	0.000	1	120.6440	0.000	1	120.6440	0.000	1	121.6320	0.732	3	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,5]HO)(COO)	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,5]HO)(COO){2|H<1>,2|O<2>}	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	122.1180	0.000	1	122.1180	0.000	1	122.1180	0.000	1	121.6320	0.732	3	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[5]-4:C[3]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(COO)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(COO){1|S<4>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|C<3>,1|H<1>,1|S<4>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	122.1340	0.000	1	122.1340	0.000	1	122.1340	0.000	1	121.6320	0.732	3	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C-3:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CCH)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	122.0680	0.000	1	122.0680	0.000	1	120.4603	2.308	3	121.4688	7.147	6	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C-3:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]CC)(H)	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH){1|C<3>,1|C<4>,1|S<4>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]CC)(H){1|S<4>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	120.2640	0.000	1	120.2640	0.000	1	120.4603	2.308	3	121.4688	7.147	6	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C-3:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(CCC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(CCC)(H)	119.0490	0.000	1	119.0490	0.000	1	120.4603	2.308	3	121.4688	7.147	6	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	121.4900	0.000	1	121.4900	0.000	1	120.5145	1.903	2	121.4688	7.147	6	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[6a]O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	119.5390	0.000	1	119.5390	0.000	1	120.5145	1.903	2	121.4688	7.147	6	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C-3:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(CCH)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]C)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<3>,2|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]C)(H)	126.4030	0.000	1	126.4030	0.000	1	126.4030	0.000	1	121.4688	7.147	6	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,5]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C-4:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){4|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	124.3180	0.000	1	124.3180	0.000	1	124.3180	0.000	1	124.3180	0.000	1	120.8518	14.081	67	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,6]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)(COO)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H)	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)(COO){1|C<4>,1|O<1>,2|C<3>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H){1|Br<1>,1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	121.1850	0.000	1	121.1850	0.000	1	121.1850	0.000	1	121.1850	0.000	1	118.1650	4.036	6	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H)	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO){3|C<4>,3|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,1|N<3>,3|H<1>}	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	117.9510	0.010	2	117.9510	0.000	2	117.9510	0.000	2	117.9510	0.000	2	118.1650	4.036	6	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,6]	C	4:4:4:3:	4:4:3:1:	4:1:1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:H-1:O-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CHO)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H)	C(C[3,5]C[3,5,6]C[3,6]C[5])(H)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CHO){1|O<1>,1|S<4>,3|C<3>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H){1|N<3>,2|C<3>,3|H<1>}	C(C[3,5]C[3,5,6]C[3,6]C[5])(H)(O)	115.5250	0.000	1	115.5250	0.000	1	115.5250	0.000	1	115.5250	0.000	1	118.1650	4.036	6	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C-3:H-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]C[6a])(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH)	C[3,6](C[3,5,6]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H)	C(C[3,5]C[3,5,6]C[3,6]C[5])(CHH)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]C[6a])(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,4|H<1>}	C(C[3,5]C[3,5,6]C[3,6]C[5])(CHH)(H)	116.7750	0.000	1	116.7750	0.000	1	118.1890	3.999	2	118.1890	3.999	2	118.1650	4.036	6	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3,6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C-3:H-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H)	C(C[3,5]C[3,5,6]C[3,6]C[5])(CSiH)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<4>,3|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,5|H<1>}	C(C[3,5]C[3,5,6]C[3,6]C[5])(CSiH)(H)	119.6030	0.000	1	119.6030	0.000	1	118.1890	3.999	2	118.1890	3.999	2	118.1650	4.036	6	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	3:3:4:3:	4:3:3:1:	4:2:1:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H)	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO){1|H<1>,2|C<3>,2|O<1>}	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H){2|C<3>,2|O<1>}	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	119.5605	2.756	2	119.5605	7.593	2	119.5605	7.593	2	119.5023	3.807	3	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	3:3:4:3:	4:3:3:1:	4:2:1:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C[3,5]-4:N[3,5]-3:C-3:I-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I)	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO){1|H<1>,2|C<3>,2|O<1>}	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I){2|C<3>,2|O<1>}	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	119.3860	0.000	1	119.3860	0.000	1	119.3860	0.000	1	119.5023	3.807	3	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[5,5a]-3:C[3,5]-4:C[3]-4:C-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[5,5a]N[5,5a]C[5a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(COO)	C[3](C[3,5]C[5,5a]C[3,5]C)(C[3,5]C[3,5]C[5]H)(H)2	C(C[3,5]C[5,5a]C[3,5]C[3])(OC)(O)	C[3,5](C[5,5a]N[5,5a]C[5a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(COO){2|H<1>,3|C<3>}	C[3](C[3,5]C[5,5a]C[3,5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[3,5]C[5,5a]C[3,5]C[3])(OC)(O)	120.7150	0.000	1	120.7150	0.000	1	120.7150	0.000	1	120.7150	0.000	1	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:3:4:3:	3:4:3:1:	4:2:1:	C[3]-4:N[3,5]-3:C[5]-4:C-3:	N[3,5]-3:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[4,5]C[3])(C[5]N[4,5]CH)(COO)	C[3](N[3,5]C[3,5]C[4,5])(C[3,5]N[3,5]C[5]C)(C[6a]C[6a]2)(H)	C(C[3,5]N[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[4,5]C[3])(C[5]N[4,5]CH)(COO){1|C<4>,1|H<1>,3|C<3>}	C[3](N[3,5]C[3,5]C[4,5])(C[3,5]N[3,5]C[5]C)(C[6a]C[6a]2)(H){2|Cl<1>,1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C(C[3,5]N[3,5]C[3]C[5])(OC)(O)	124.0540	0.000	1	124.0540	0.000	1	124.0540	0.000	1	124.0540	0.000	1	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:3:4:3:	4:3:3:1:	4:3:1:	C[3]-4:N[3,5]-3:C[5]-4:C-3:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(CC[6a]O)	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C(C[3,5]N[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(CC[6a]O){2|H<1>,3|C<3>}	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,6|H<1>}	C(C[3,5]N[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	121.8415	0.445	2	121.8415	0.198	2	121.8415	0.198	2	121.8415	0.198	2	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3,5]-4:C[5]-3:C[3]-4:C-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(C[3]C[3,5]HH)(COO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(C[3]C[3,5]HH)(COO){1|H<1>,3|C<3>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|N<2>,2|C<3>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	120.3840	0.000	1	120.3840	0.000	1	120.3840	0.000	1	120.3840	0.000	1	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:2:3:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:O[5]-2:C-3:	C[5,6]-3:C[3,5]-4:C[3,5]-4:C-3:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO)	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO)	C(C[3,5]C[3,5]C[3]O[5])(OC)(O)	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO){1|H<1>,2|C<3>,2|C<4>}	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	C(C[3,5]C[3,5]C[3]O[5])(OC)(O)	122.1250	0.000	1	122.1250	0.000	1	122.1250	0.000	1	122.1250	0.000	1	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:3:3:1:	4:2:1:	C[5,6]-4:C[3]-4:N[3,5]-3:C-3:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[5,6]N[5,6]C[6]C)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,6]C[3])(COO)	C[3](C[3,5]C[5,6]N[3,5]C)(N[3,5]C[3,5]C[5,6])(C[6a]C[6a]2)(H)	C(C[3,5]C[5,6]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6]N[5,6]C[6]C)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,6]C[3])(COO){1|N<2>,2|H<1>,5|C<3>}	C[3](C[3,5]C[5,6]N[3,5]C)(N[3,5]C[3,5]C[5,6])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	C(C[3,5]C[5,6]N[3,5]C[3])(OC)(O)	122.6600	0.000	1	122.6600	0.000	1	122.6600	0.000	1	122.6600	0.000	1	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO){1|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|N<3>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	118.7680	1.452	2	118.7680	2.109	2	119.9163	5.011	3	119.9163	5.011	3	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO){2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,1|O<2>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	122.2130	0.000	1	122.2130	0.000	1	119.9163	5.011	3	119.9163	5.011	3	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[3,5,6]-4:C[3]-4:N[5]-3:C-3:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:N-3:O-1:	C[3,5](C[3,5,6]C[6,6a]C[5,6]C[3])(C[3]C[3,5,6]HH)(N[5]C[5]C)(CNO)	C[3](C[3,5,6]C[6,6a]C[3,5]C[5,6])(C[3,5]C[3,5,6]N[5]C)(H)2	C(C[3,5]C[3,5,6]C[3]N[5])(NCO)(O)	C[3,5](C[3,5,6]C[6,6a]C[5,6]C[3])(C[3]C[3,5,6]HH)(N[5]C[5]C)(CNO){1|N<3>,2|C<3>,3|H<1>}	C[3](C[3,5,6]C[6,6a]C[3,5]C[5,6])(C[3,5]C[3,5,6]N[5]C)(H)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(C[3,5]C[3,5,6]C[3]N[5])(NCO)(O)	120.1920	0.000	1	120.1920	0.000	1	120.1920	0.000	1	120.3734	1.374	5	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O)	C[3](C[3,5]C[3,5]C[5]C)2(H)2	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O){1|S<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)2(H)2{1|N<3>,1|O<1>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	122.3350	0.000	1	122.3350	0.000	1	120.6717	2.344	3	120.3734	1.374	5	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]S)(CC[6a]O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]S)(CC[6a]O){2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|S<2>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	119.8400	0.734	2	119.8400	0.539	2	120.6717	2.344	3	120.3734	1.374	5	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[3,5]-4:C[3]-4:S[5]-3:C-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(S[5]C[5]O)(CC[6a]O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]S[5]C)(H)2	C(C[3,5]C[3,5]C[3]S[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(S[5]C[5]O)(CC[6a]O){4|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]S[5]C)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[3,5]C[3,5]C[3]S[5])(C[6a]C[6a]2)(O)	119.6600	0.000	1	119.6600	0.000	1	119.6600	0.000	1	120.3734	1.374	5	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	C(C[3,5]C[3,5]C[3]C[5])(OH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[3,5]C[3,5]C[3]C[5])(OH)(O)	121.8310	0.000	1	121.8310	0.000	1	121.8310	0.000	1	120.9073	3.064	6	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(COO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(COO){2|H<1>,4|C<3>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<2>,3|C<3>,4|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	122.2825	0.853	2	122.2825	0.728	2	120.7226	3.575	5	120.9073	3.064	6	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(COO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(COO){1|H<1>,3|C<3>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	119.6827	1.652	3	119.6827	2.730	3	120.7226	3.575	5	120.9073	3.064	6	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:4:3:1:	4:3:2:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[6a]-3:N-2:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N){2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|O<1>,1|O<2>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	120.9750	0.000	1	120.9750	0.000	1	120.9750	0.000	1	120.9750	0.000	1	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(H)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){3|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(H){2|C<3>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	122.4450	0.000	1	122.4450	0.000	1	122.4450	0.000	1	122.4450	0.000	1	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:4:4:1:	4:3:2:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[6a]-3:N-2:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N){2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H){1|O<1>,1|O<2>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	122.3190	0.000	1	122.3190	0.000	1	122.3190	0.000	1	122.3190	0.000	1	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:3:3:	4:4:4:4:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO){1|C<4>,1|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	119.8030	0.000	1	119.8030	0.000	1	119.8030	0.000	1	119.8030	0.000	1	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:4:3:	3:4:4:3:	4:2:1:	C[5,6]-4:C[3]-4:C[3,5]-4:C-3:	C[5,6]-3:C[3,5]-4:C[3,5]-4:C-3:	C[3,5]-4:O-2:O-1:	C[3,5](C[5,6]C[6,6a]N[5,6]H)(C[3]C[3,5]C[5,6]C)(C[3,5]C[3]O[5]C)(COO)	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO)	C(C[3,5]C[3,5]C[5,6]C[3])(OC)(O)	C[3,5](C[5,6]C[6,6a]N[5,6]H)(C[3]C[3,5]C[5,6]C)(C[3,5]C[3]O[5]C)(COO){2|C<4>,3|C<3>}	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	C(C[3,5]C[3,5]C[5,6]C[3])(OC)(O)	120.8150	0.000	1	120.8150	0.000	1	120.8150	0.000	1	120.8150	0.000	1	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:N-2:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(CHN)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C(C[3,5]C[3,5]C[3]C[5])(NN)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(CHN){1|N<2>,1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(NN)(H)	120.2400	0.000	1	120.2400	0.000	1	120.2400	0.000	1	120.0743	1.990	3	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,5]HO)(COO)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,5]HO)(COO){2|H<1>,2|O<2>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2{1|C<4>,2|H<1>,2|O<2>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	118.5880	0.000	1	118.5880	0.000	1	118.5880	0.000	1	120.0743	1.990	3	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3,5]-4:C[5]-4:C[3]-4:C-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:O-2:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(COO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(COO){1|S<4>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|N<3>,3|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	121.3950	0.000	1	121.3950	0.000	1	121.3950	0.000	1	120.0743	1.990	3	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C-3:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C(C[3,5]C[3,5]C[3]C[5])(CCC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<3>,4|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(CCC)(H)	118.5410	0.000	1	118.5410	0.000	1	122.1730	26.383	2	121.1207	16.514	3	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C-3:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH){1|C<3>,1|C<4>,1|S<4>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	125.8050	0.000	1	125.8050	0.000	1	122.1730	26.383	2	121.1207	16.514	3	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[6a]O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<3>,4|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	119.0160	0.000	1	119.0160	0.000	1	119.0160	0.000	1	121.1207	16.514	3	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:4:3:	4:4:3:1:	4:1:1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:H-1:O-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]CH)(CHO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]CH)(CHO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	117.7935	1.381	2	117.7935	1.907	2	118.4320	2.177	3	118.4320	2.177	3	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:4:3:	4:4:3:1:	4:1:1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:H-1:O-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CHO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CHO){2|H<1>,4|C<3>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	119.7090	0.000	1	119.7090	0.000	1	118.4320	2.177	3	118.4320	2.177	3	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[6a]-3:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|N<3>,4|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	119.4780	0.000	1	119.4780	0.000	1	119.4780	0.000	1	118.8620	0.759	2	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C-3:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(CCH)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]C)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,6|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]C)(H)	118.2460	0.000	1	118.2460	0.000	1	118.2460	0.000	1	118.8620	0.759	2	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:4:3:	4:4:3:1:	4:4:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C-4:O-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H)	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H){1|C<4>,4|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	121.6040	0.000	1	121.6040	0.000	1	121.6040	0.000	1	121.6040	0.000	1	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,5]	C[3]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C-3:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CCH)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H)	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H){1|N<3>,4|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	121.2080	0.000	1	121.2080	0.000	1	121.2080	0.000	1	121.2080	0.000	1	120.5943	3.380	42	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6,6]	C[3,5,6,6]	C	4:4:3:3:	4:4:4:3:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:C-3:	C[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[6]-3:	C[3,6,6]-4:O-2:O-1:	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])2(C[6,6]C[6,6]H)(COO)	C[3,5,6,6](C[3,5,6,6]C[3,6,6]C[5,6]C[6])(C[3,6,6]C[3,5,6,6]C[6,6]C)(C[5,6]C[5,6,6]HH)(C[6]C[6]O)	C(C[3,6,6]C[3,5,6,6]2C[6,6])(OC)(O)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])2(C[6,6]C[6,6]H)(COO){1|C<4>,1|O<1>,2|C<3>,7|H<1>}	C[3,5,6,6](C[3,5,6,6]C[3,6,6]C[5,6]C[6])(C[3,6,6]C[3,5,6,6]C[6,6]C)(C[5,6]C[5,6,6]HH)(C[6]C[6]O){2|C<3>,7|H<1>}	C(C[3,6,6]C[3,5,6,6]2C[6,6])(OC)(O)	119.5220	0.000	1	119.5220	0.000	1	119.5220	0.000	1	119.5220	0.000	1	119.7330	0.089	2	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6,6]	C[3,5,6,6]	C	4:4:3:3:	4:4:4:4:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:C-3:	C[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[6]-4:	C[3,6,6]-4:O-2:O-1:	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])2(C[6,6]C[6,6]H)(COO)	C[3,5,6,6](C[3,5,6,6]C[3,6,6]C[5,6]C[6])(C[3,6,6]C[3,5,6,6]C[6,6]C)(C[5,6]C[5,6,6]HH)(C[6]C[6]HH)	C(C[3,6,6]C[3,5,6,6]2C[6,6])(OC)(O)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])2(C[6,6]C[6,6]H)(COO){1|C<4>,1|O<1>,2|C<3>,7|H<1>}	C[3,5,6,6](C[3,5,6,6]C[3,6,6]C[5,6]C[6])(C[3,6,6]C[3,5,6,6]C[6,6]C)(C[5,6]C[5,6,6]HH)(C[6]C[6]HH){1|O<1>,2|C<3>,5|H<1>}	C(C[3,6,6]C[3,5,6,6]2C[6,6])(OC)(O)	119.9440	0.000	1	119.9440	0.000	1	119.9440	0.000	1	119.9440	0.000	1	119.7330	0.089	2	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6,6]	C[3,5,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[3,5,6]-4:C[3,5,6]-4:C[4,6,6]-4:C-3:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:H-1:O-1:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[4,6,6]C[4,6,6]C[4]H)(CHO)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C[6a])(C[3,6,6]C[3,5,6]C[4,6,6]C)(C[5,6]C[5,6,6]CH)(H)	C(C[3,6,6]C[3,5,6]2C[4,6,6])(H)(O)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[4,6,6]C[4,6,6]C[4]H)(CHO){1|C<4>,4|C<3>,5|H<1>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C[6a])(C[3,6,6]C[3,5,6]C[4,6,6]C)(C[5,6]C[5,6,6]CH)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[3,6,6]C[3,5,6]2C[4,6,6])(H)(O)	113.7640	0.000	1	113.7640	0.000	1	113.7640	0.000	1	115.4673	2.184	3	115.4502	1.123	6	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6,6]	C[3,5,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[4,5,3x6]-4:C[3,5,6]-4:C[3,5,6]-4:C-3:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:H-1:O-1:	C[3,6,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(CHO)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C[6a])(C[3,6,6]C[4,5,3x6]C[3,5,6]C)(C[5,6]C[5,6,6]HH)(H)	C(C[3,6,6]C[4,5,3x6]C[3,5,6]2)(H)(O)	C[3,6,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(CHO){1|O<1>,1|O<2>,2|C<3>,4|C<4>,5|H<1>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C[6a])(C[3,6,6]C[4,5,3x6]C[3,5,6]C)(C[5,6]C[5,6,6]HH)(H){2|C<4>,3|C<3>,3|H<1>}	C(C[3,6,6]C[4,5,3x6]C[3,5,6]2)(H)(O)	116.3190	0.126	2	116.3190	0.016	2	116.3190	0.016	2	115.4673	2.184	3	115.4502	1.123	6	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6,6]	C[3,5,6]	C	4:4:4:3:	4:4:4:3:	4:1:1:	C[3,5,6]-4:C[3,5,6]-4:C[4,6,6]-4:C-3:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C[6a]-3:	C[3,6,6]-4:H-1:O-1:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[4,6,6]C[4,6,6]C[4]H)(CHO)	C[3,5,6](C[3,6,6]C[3,5,6]C[4,6,6]C)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6a]C[6a]2)	C(C[3,6,6]C[3,5,6]2C[4,6,6])(H)(O)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[4,6,6]C[4,6,6]C[4]H)(CHO){1|C<4>,4|C<3>,5|H<1>}	C[3,5,6](C[3,6,6]C[3,5,6]C[4,6,6]C)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6a]C[6a]2){1|C<4>,4|C<3>,5|H<1>}	C(C[3,6,6]C[3,5,6]2C[4,6,6])(H)(O)	114.7770	0.000	1	114.7770	0.000	1	114.7770	0.000	1	115.4330	0.622	3	115.4502	1.123	6	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6,6]	C[3,5,6]	C	4:4:4:3:	4:4:4:3:	4:1:1:	C[4,5,3x6]-4:C[3,5,6]-4:C[3,5,6]-4:C-3:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C[6a]-3:	C[3,6,6]-4:H-1:O-1:	C[3,6,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(CHO)	C[3,5,6](C[3,6,6]C[4,5,3x6]C[3,5,6]C)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6a]C[6a]2)	C(C[3,6,6]C[4,5,3x6]C[3,5,6]2)(H)(O)	C[3,6,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(CHO){1|O<1>,1|O<2>,2|C<3>,4|C<4>,5|H<1>}	C[3,5,6](C[3,6,6]C[4,5,3x6]C[3,5,6]C)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6a]C[6a]2){2|C<4>,3|C<3>,5|H<1>}	C(C[3,6,6]C[4,5,3x6]C[3,5,6]2)(H)(O)	115.7610	0.774	2	115.7610	0.598	2	115.7610	0.598	2	115.4330	0.622	3	115.4502	1.123	6	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6,6]	C[3,6,6]	C	4:4:2:3:	4:4:2:1:	4:2:1:	C[3x6]-4:C[3,6,6]-4:O[3]-2:C-3:	C[3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6,6]-4:O-2:O-1:	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(COO)	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]C)(O[3]C[3,6,6])(H)	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(OC)(O)	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(COO){1|N<3>,2|C<3>,2|H<1>}	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]C)(O[3]C[3,6,6])(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(OC)(O)	121.7550	0.000	1	121.7550	0.000	1	121.7550	0.000	1	121.7550	0.000	1	121.7550	0.000	1	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,4,6]	C	4:4:3:3:	4:4:4:1:	4:3:3:	C[3,4,6]-4:O[3,4]-4:C[6]-3:C-3:	C[4,4,6]-4:O[3,4]-4:C[3,6]-4:H-1:	C[3,6]-4:C[5a]-3:C[5a]-3:	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2)	C[3,4,6](C[4,4,6]C[4,4]C[4,6]H)(O[3,4]C[3,6]C[4,4]H)(C[3,6]O[3,4]C[6]C)(H)	C(C[3,6]C[3,4,6]O[3,4]C[6])(C[5a]C[5a]N[5a])2	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2){1|C<4>,1|H<2>,4|H<1>}	C[3,4,6](C[4,4,6]C[4,4]C[4,6]H)(O[3,4]C[3,6]C[4,4]H)(C[3,6]O[3,4]C[6]C)(H){1|C<3>,1|H<2>,4|H<1>}	C(C[3,6]C[3,4,6]O[3,4]C[6])(C[5a]C[5a]N[5a])2	130.4590	0.000	1	130.4590	0.000	1	130.4590	0.000	1	130.4590	0.000	1	130.4590	0.000	1	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	3:4:4:3:	4:4:4:1:	4:2:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:C-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO)	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6]O[6]HH)(H)	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO){1|O<2>,2|C<3>,3|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6]O[6]HH)(H){2|C<3>}	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	120.1570	0.000	1	120.1570	0.000	1	120.1570	0.000	1	120.1570	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:2:3:3:	4:4:2:3:	4:2:1:	C[3,6]-4:O[3]-2:C[6]-3:C-3:	C[5,6]-4:C[3,6]-4:O[3]-2:C-3:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO)	C[3,6](C[5,6]C[3,5]C[5,6]C)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(COO)	C(C[3,6]C[3,6]C[6]O[3])(OC)(O)	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO){1|C<3>,1|H<1>,2|C<4>}	C[3,6](C[5,6]C[3,5]C[5,6]C)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(COO){1|C<3>,1|O<1>,1|O<2>,1|P<4>,2|C<4>}	C(C[3,6]C[3,6]C[6]O[3])(OC)(O)	121.1990	0.000	1	121.1990	0.000	1	121.1990	0.000	1	121.1990	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:3:2:3:	4:4:2:4:	4:4:1:	C[3,6]-4:C[6]-3:O[3]-2:C-3:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6]-4:C-4:O-1:	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6,6]H)(O[3]C[3,6])(CCO)	C[3,6](C[5,6]C[5,6,6]C[5]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(CH3)	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6,6]H)(O[3]C[3,6])(CCO){1|C<3>,1|H<1>,2|C<4>}	C[3,6](C[5,6]C[5,6,6]C[5]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(CH3){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	120.7510	0.000	1	120.7510	0.000	1	120.7510	0.000	1	120.7510	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:3:3:3:	4:3:4:1:	4:2:1:	C[3,6]-4:C[3]-3:C[6]-3:C-3:	C[3,6]-4:C[3]-3:C[6]-4:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C)(C[6]C[6]HH)(H)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	117.0730	0.000	1	117.0730	0.000	1	117.0730	0.000	1	117.0730	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:3:4:3:	4:4:3:1:	4:3:1:	C[3,6]-4:C[6]-3:C[3]-4:C-3:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6a]-3:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O){1|H<1>,3|C<3>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CC)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>}	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	119.3610	0.000	1	119.3610	0.000	1	119.3610	0.000	1	119.3610	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:3:4:3:	4:4:3:4:	4:2:1:	C[3,6]-4:C[6,6a]-3:C[3]-4:C-3:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(COO)	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6a]C[6a]2)(C[6]O[6]HH)	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(COO){1|O<2>,3|H<1>,4|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6a]C[6a]2)(C[6]O[6]HH){2|H<1>,4|C<3>}	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	123.8910	0.000	1	123.8910	0.000	1	123.8910	0.000	1	123.8910	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:2:3:	4:2:3:3:	4:2:1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-3:	C[3,6]-4:O[3]-2:C[6]-3:C-3:	C[3,6]-4:O-2:O-1:	C[3,6](C[5,6]C[3,5]C[5,6]C)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(COO)	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO)	C(C[3,6]C[3,6]C[5,6]O[3])(OC)(O)	C[3,6](C[5,6]C[3,5]C[5,6]C)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(COO){1|C<3>,1|O<1>,1|O<2>,1|P<4>,2|C<4>}	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO){1|C<3>,1|H<1>,2|C<4>}	C(C[3,6]C[3,6]C[5,6]O[3])(OC)(O)	115.0220	0.000	1	115.0220	0.000	1	115.0220	0.000	1	115.0220	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:2:3:	4:4:2:1:	4:1:1:	C[3,6]-4:C[6]-4:O[3]-2:C-3:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CHH)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])(H)	C(C[3,6]C[3,6]C[6]O[3])(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CHH){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	C(C[3,6]C[3,6]C[6]O[3])(H)2	119.8570	0.000	1	119.8570	0.000	1	119.8570	0.000	1	119.8570	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:2:3:	4:4:2:1:	4:2:1:	C[3,6]-4:C[3,6]-4:O[3]-2:C-3:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(COO)	C[3,6](C[3,6]C[3,6]O[3]C)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H)	C(C[3,6]C[3,6]2O[3])(OC)(O)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(COO){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3,6]O[3]C)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H){2|C<4>,2|H<1>}	C(C[3,6]C[3,6]2O[3])(OC)(O)	119.7570	0.000	1	119.7570	0.000	1	119.7570	0.000	1	119.7570	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:2:3:	4:4:2:1:	4:4:1:	C[3,6]-4:C[6]-4:O[3]-2:C-3:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C-4:O-1:	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CH)(O[3]C[3,6])(CCO)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CH)(O[3]C[3,6])(CCO){1|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	118.3835	0.227	2	118.3835	0.052	2	118.3835	0.052	2	118.3835	0.052	2	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:2:3:	4:4:2:4:	4:3:1:	C[3,6]-4:C[6]-4:O[3]-2:C-3:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:C-3:H-1:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCH)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(CH3)	C(C[3,6]C[3,6]C[6]O[3])(CB[5]H)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCH){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(CH3){1|H<1>,1|O<2>,3|C<4>}	C(C[3,6]C[3,6]C[6]O[3])(CB[5]H)(H)	118.6710	0.000	1	118.6710	0.000	1	118.6710	0.000	1	118.6710	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:2:3:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:O[3]-2:C-3:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(COO)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H)	C(C[3,6]C[3,6]2O[3])(OC)(O)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(COO){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[3,6]C[3,6]2O[3])(OC)(O)	114.8630	0.000	1	114.8630	0.000	1	114.8630	0.000	1	114.8630	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:2:3:	4:4:4:3:	4:2:1:	C[3,6]-4:C[3]-4:O[6]-2:C-3:	C[3,6]-4:C[6]-4:C[3]-4:C-3:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(O[6]C[6,6a])(COO)	C[3,6](C[3,6]C[3]O[6]C)(C[6]C[6,6a]HN)(C[3]C[3,6]HH)(CC[6a]O)	C(C[3,6]C[3,6]C[3]O[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(O[6]C[6,6a])(COO){1|H<1>,1|N<3>,2|C<3>}	C[3,6](C[3,6]C[3]O[6]C)(C[6]C[6,6a]HN)(C[3]C[3,6]HH)(CC[6a]O){2|C<3>}	C(C[3,6]C[3,6]C[3]O[6])(OC)(O)	119.7190	0.000	1	119.7190	0.000	1	119.7190	0.000	1	119.7190	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:3:3:	4:3:2:2:	4:2:1:	C[6]-4:C[3,6]-4:N[3]-3:C-3:	C[3,6]-4:N[3]-3:O[6]-2:O-2:	C[3,6]-4:O-2:O-1:	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(COO)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC)	C(C[3,6]C[3,6]C[6]N[3])(OC)(O)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(COO){4|C<3>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC){1|H<1>,3|C<3>}	C(C[3,6]C[3,6]C[6]N[3])(OC)(O)	119.4220	0.000	1	119.4220	0.000	1	119.4220	0.000	1	119.4220	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	116.4450	0.000	1	116.4450	0.000	1	113.5520	16.739	2	113.5520	16.739	2	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|P<4>,2|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	110.6590	0.000	1	110.6590	0.000	1	113.5520	16.739	2	113.5520	16.739	2	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:3:3:	4:4:4:1:	4:4:1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C-4:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CO)(H)	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO){1|C<3>,1|O<2>,2|C<4>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CO)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	114.8560	0.000	1	114.8560	0.000	1	114.8560	0.000	1	114.8560	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:3:3:	4:4:4:3:	4:2:1:	C[3,6]-4:C[3]-4:N[6]-3:C-3:	C[3,6]-4:C[6]-4:C[3]-4:C-3:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO)	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O)	C(C[3,6]C[3,6]C[3]N[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO){1|H<1>,1|O<2>,2|C<3>}	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O){1|S<4>,2|C<3>}	C(C[3,6]C[3,6]C[3]N[6])(OC)(O)	117.3630	0.000	1	117.3630	0.000	1	117.3630	0.000	1	117.3630	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:3:3:	4:4:4:4:	4:2:1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]O)(COO)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]O)(COO){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,2|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	119.2980	0.000	1	119.2980	0.000	1	119.2980	0.000	1	119.2980	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:4:3:	4:4:2:3:	4:3:1:	C[3,6]-4:C[6]-4:C[3]-4:C-3:	C[3,6]-4:C[3]-4:O[6]-2:C-3:	C[3,6]-4:C[6a]-3:O-1:	C[3,6](C[3,6]C[3]O[6]C)(C[6]C[6,6a]HN)(C[3]C[3,6]HH)(CC[6a]O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(O[6]C[6,6a])(COO)	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]O[6]C)(C[6]C[6,6a]HN)(C[3]C[3,6]HH)(CC[6a]O){2|C<3>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(O[6]C[6,6a])(COO){1|H<1>,1|N<3>,2|C<3>}	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	119.1210	0.000	1	119.1210	0.000	1	119.1210	0.000	1	119.1210	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:4:3:	4:4:3:2:	4:2:1:	C[3,6]-4:C[3]-4:C[6]-4:C-3:	C[3,6]-4:C[3]-4:N[6]-3:O-2:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO){1|N<2>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi){1|C<3>,2|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	117.4060	0.000	1	117.4060	0.000	1	117.4060	0.000	1	117.4060	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:4:3:	4:4:3:3:	4:3:1:	C[3,6]-4:C[6]-4:C[3]-4:C-3:	C[3,6]-4:C[3]-4:N[6]-3:C-3:	C[3,6]-4:C[6a]-3:O-1:	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO)	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O){1|S<4>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO){1|H<1>,1|O<2>,2|C<3>}	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	122.1470	0.000	1	122.1470	0.000	1	122.1470	0.000	1	122.1470	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3,6]	C	4:4:4:3:	4:4:3:4:	4:2:1:	C[3,6]-4:C[3]-4:C[6]-4:C-3:	C[3,6]-4:C[3]-4:C[6]-3:S-4:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO){2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|S<4>,2|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	120.5350	0.000	1	120.5350	0.000	1	120.5350	0.000	1	120.5350	0.000	1	118.5142	7.742	24	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	3:4:4:3:	4:4:3:1:	4:2:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:C-3:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO)	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO){1|O<2>,2|C<3>,3|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,2|H<1>}	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	116.6680	0.000	1	116.6680	0.000	1	116.6680	0.000	1	116.6680	0.000	1	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[6]-4:N[3,6]-3:C[3]-4:C-3:	C[3,6]-4:N[3,6]-3:H-1:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[6]C[6a]C[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(COO)	C[3](C[3,6]N[3,6]C[6]C)(N[3,6]C[3,6]C[6])(H)2	C(C[3,6]N[3,6]C[3]C[6])(OC[5,6])(O)	C[3,6](C[6]C[6a]C[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3,6]N[3,6]C[6]C)(N[3,6]C[3,6]C[6])(H)2{2|H<1>,4|C<3>}	C(C[3,6]N[3,6]C[3]C[6])(OC[5,6])(O)	119.1570	0.000	1	119.1570	0.000	1	119.1570	0.000	1	119.1570	0.000	1	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	4:3:4:3:	4:4:3:1:	4:2:1:	C[3,6]-4:C[6,6a]-3:C[3]-4:C-3:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(COO)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H)	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(COO){1|O<2>,3|H<1>,4|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H){1|O<2>,2|H<1>,4|C<3>}	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	117.3620	0.000	1	117.3620	0.000	1	117.3620	0.000	1	117.3620	0.000	1	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	4:3:4:3:	4:4:4:3:	4:3:1:	C[3,6]-4:C[6]-3:C[3]-4:C-3:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[3,6]-4:C[6a]-3:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO)	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O){1|H<1>,3|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO){1|H<1>,1|N<2>,2|C<3>}	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	118.1980	0.000	1	118.1980	0.000	1	118.1980	0.000	1	118.1980	0.000	1	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	4:4:2:3:	4:4:1:1:	4:2:1:	C[3,6]-4:C[3]-4:O[6]-2:C-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(O[6]C[6,6a])(COO)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]C)(H)2	C(C[3,6]C[3,6]C[3]O[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(O[6]C[6,6a])(COO){1|H<1>,1|N<3>,2|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]C)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[3,6]C[3,6]C[3]O[6])(OC)(O)	120.3600	0.000	1	120.3600	0.000	1	120.3600	0.000	1	120.3600	0.000	1	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]O)(COO)	C[3](C[3,6]C[3,6]C[6]C)2(H)2	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]O)(COO){1|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]C)2(H)2{1|O<1>,2|C<4>,2|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	117.3850	0.000	1	117.3850	0.000	1	115.2150	9.418	2	114.6883	5.541	3	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	113.0450	0.000	1	113.0450	0.000	1	115.2150	9.418	2	114.6883	5.541	3	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3,6]-4:C[3]-4:N[6]-3:C-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]C)(H)2	C(C[3,6]C[3,6]C[3]N[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO){1|H<1>,1|O<2>,2|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]C)(H)2{1|H<1>,1|O<2>,1|S<4>,2|C<3>}	C(C[3,6]C[3,6]C[3]N[6])(OC)(O)	113.6350	0.000	1	113.6350	0.000	1	113.6350	0.000	1	114.6883	5.541	3	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	4:4:3:3:	4:4:1:1:	4:4:1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C-4:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO){1|C<3>,1|O<2>,2|C<4>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	116.5270	0.000	1	116.5270	0.000	1	116.5270	0.000	1	116.5270	0.000	1	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO){2|H<1>,3|C<4>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	120.0900	0.000	1	120.0900	0.000	1	120.0900	0.000	1	120.0900	0.000	1	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3,6]-4:C[3]-4:C[6]-4:C-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]S)(H)2	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO){2|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	118.6430	0.000	1	118.6430	0.000	1	117.0680	4.961	2	117.0680	4.961	2	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3,6]-4:C[3]-4:C[6]-4:C-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:O-2:O-1:	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]O)(H)2	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO){1|N<2>,2|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]O)(H)2{1|N<2>,2|C<3>,2|H<1>}	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	115.4930	0.000	1	115.4930	0.000	1	117.0680	4.961	2	117.0680	4.961	2	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3,6]-4:C[6]-4:C[3]-4:C-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6a]-3:O-1:	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]C)(H)2	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O){1|S<4>,2|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]C)(H)2{1|H<1>,1|O<2>,1|S<4>,2|C<3>}	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	118.6830	0.000	1	118.6830	0.000	1	120.2180	4.712	2	120.2180	4.712	2	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3,6]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3,6]-4:C[6]-4:C[3]-4:C-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6a]-3:O-1:	C[3,6](C[3,6]C[3]O[6]C)(C[6]C[6,6a]HN)(C[3]C[3,6]HH)(CC[6a]O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]C)(H)2	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]O[6]C)(C[6]C[6,6a]HN)(C[3]C[3,6]HH)(CC[6a]O){2|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]C)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	121.7530	0.000	1	121.7530	0.000	1	120.2180	4.712	2	120.2180	4.712	2	117.6428	6.086	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,3]	C	4:4:3:1:	4:4:4:4:	4:4:1:	C[3,3]-4:C[3,3]-4:C-3:H-1:	C[3]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3]-4:C[4]-4:O-1:	C[3](C[3,3]C[3,3]C[3]2)2(CC[4]O)(H)	C[3,3](C[3]C[3,3]CH)(C[3,3]C[3]3)(C[3]C[3]HH)2	C(C[3]C[3,3]2H)(C[4]C[4]2H)(O)	C[3](C[3,3]C[3,3]C[3]2)2(CC[4]O)(H){8|H<1>}	C[3,3](C[3]C[3,3]CH)(C[3,3]C[3]3)(C[3]C[3]HH)2{4|H<1>}	C(C[3]C[3,3]2H)(C[4]C[4]2H)(O)	119.5945	4.716	2	119.5945	22.238	2	119.5945	22.238	2	119.5945	22.238	2	119.5945	22.238	2	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,4]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,4]-4:C[3,4]-4:C-3:H-1:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3]-4:N-2:H-1:	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H)	C[3,4](C[3,4]C[3]C[4]C)(C[3]C[3,4]CH)(C[4]C[4]HH)(H)	C(C[3]C[3,4]2H)(NC)(H)	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H){1|C<4>,3|H<1>}	C[3,4](C[3,4]C[3]C[4]C)(C[3]C[3,4]CH)(C[4]C[4]HH)(H){1|C<4>,1|H<1>}	C(C[3]C[3,4]2H)(NC)(H)	120.5630	0.000	1	120.5630	0.000	1	120.5630	0.000	1	120.5630	0.000	1	119.7884	8.125	5	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,4]	C	4:4:3:1:	4:4:4:2:	4:2:1:	C[3,4]-4:C[3,4]-4:C-3:H-1:	C[3,4]-4:C[3]-4:C[4]-4:C-2:	C[3]-4:N-2:H-1:	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H)	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]CH)(C[4]C[4]CH)(CN)	C(C[3]C[3,4]2H)(NC)(H)	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H){1|C<4>,3|H<1>}	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]CH)(C[4]C[4]CH)(CN){2|H<1>}	C(C[3]C[3,4]2H)(NC)(H)	123.7710	0.000	1	123.7710	0.000	1	123.7710	0.000	1	123.7710	0.000	1	119.7884	8.125	5	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,4]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,4]-4:C[3,4]-4:C[6a]-3:C-3:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)(COO)	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]C)(H)	C(C[3]C[3,4]2C[6a])(OC)(O)	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,4|H<1>}	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]C)(H){1|H<1>,4|C<3>}	C(C[3]C[3,4]2C[6a])(OC)(O)	119.2330	1.458	2	119.2330	2.126	2	119.2330	2.126	2	119.2330	2.126	2	119.7884	8.125	5	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,4]	C	4:4:3:3:	4:4:4:3:	4:2:1:	C[3,4]-4:C[3]-4:C[6a]-3:C-3:	C[3]-4:C[4]-4:C[3]-4:C[4]-3:	C[3]-4:O-2:O-1:	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(C[6a]C[6a]2)(COO)	C[3,4](C[3]C[6a]C[3]C)(C[4]C[6a]N[4]H)(C[3]C[3]HH)(C[4]N[4]O)	C(C[3]C[3,4]C[6a]C[3])(OC)(O)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(C[6a]C[6a]2)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[3,4](C[3]C[6a]C[3]C)(C[4]C[6a]N[4]H)(C[3]C[3]HH)(C[4]N[4]O){5|C<3>}	C(C[3]C[3,4]C[6a]C[3])(OC)(O)	116.1420	0.000	1	116.1420	0.000	1	116.1420	0.000	1	116.1420	0.000	1	119.7884	8.125	5	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6,6]	C	4:4:3:1:	3:3:4:4:	4:3:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CC[6a]O)(H)	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]CH)	C(C[3]C[3,5,6,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CC[6a]O)(H){8|C<3>}	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]CH){8|C<3>}	C(C[3]C[3,5,6,6]2H)(C[6a]C[6a]2)(O)	118.5275	3.071	4	118.5275	9.431	4	118.5275	9.431	4	118.5275	9.431	4	118.0219	4.860	70	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6,6]	C	4:4:3:3:	3:3:4:4:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)(COO)2	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3,5,6,6]C[5,6,6]2C[3])(C[3]C[3,5,6,6]CC)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)(COO)2{2|C<4>,6|C<3>}	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3,5,6,6]C[5,6,6]2C[3])(C[3]C[3,5,6,6]CC){2|C<4>,6|C<3>}	C(C[3]C[3,5,6,6]2C)(OC)(O)	119.0138	1.850	4	119.0138	3.424	4	118.6267	7.918	14	118.6267	7.918	14	118.0219	4.860	70	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6,6]	C	4:4:3:3:	3:3:4:4:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]CC)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2{8|C<3>}	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]CC){8|C<3>}	C(C[3]C[3,5,6,6]2C)(OC)(O)	118.4719	3.194	10	118.4719	10.203	10	118.6267	7.918	14	118.6267	7.918	14	118.0219	4.860	70	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6,6]	C	4:4:3:3:	3:4:3:4:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C[5,6,6a]-3:C[3,5,6,6]-4:C[5,6,6]-3:C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2	C[3,5,6,6](C[5,6,6a]C[5a,6,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6]C[5,6,6]2)(C[3]C[3,5,6,6]CC)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2{8|C<3>}	C[3,5,6,6](C[5,6,6a]C[5a,6,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6]C[5,6,6]2)(C[3]C[3,5,6,6]CC){1|C<4>,7|C<3>}	C(C[3]C[3,5,6,6]2C)(OC)(O)	117.9848	1.972	4	117.9848	3.888	4	117.9848	3.888	4	118.1103	3.323	8	118.0219	4.860	70	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6,6]	C	4:4:3:3:	3:4:3:4:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C[5,6,6a]-3:C[3,5,6,6]-4:C[5,6,6a]-3:C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2	C[3,5,6,6](C[5,6,6a]C[5a,6,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6a]C[5,6,6a]2)(C[3]C[3,5,6,6]CC)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2{8|C<3>}	C[3,5,6,6](C[5,6,6a]C[5a,6,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6a]C[5,6,6a]2)(C[3]C[3,5,6,6]CC){8|C<3>}	C(C[3]C[3,5,6,6]2C)(OC)(O)	118.2357	1.956	4	118.2357	3.825	4	118.2357	3.825	4	118.1103	3.323	8	118.0219	4.860	70	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6,6]	C	4:4:3:3:	4:3:3:4:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)(COO)2	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6]C[5,6,6]2)2(C[3]C[3,5,6,6]CC)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)(COO)2{2|C<4>,6|C<3>}	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6]C[5,6,6]2)2(C[3]C[3,5,6,6]CC){2|Ru<5>,2|C<4>,6|C<3>}	C(C[3]C[3,5,6,6]2C)(OC)(O)	116.4428	2.610	4	116.4428	6.815	4	116.4428	6.815	4	117.7149	4.101	42	118.0219	4.860	70	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6,6]	C	4:4:3:3:	4:3:3:4:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6]-3:C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6a]C[5,6,6a]2)(C[5,6,6]C[5,6,6]2)(C[3]C[3,5,6,6]CC)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2{8|C<3>}	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6a]C[5,6,6a]2)(C[5,6,6]C[5,6,6]2)(C[3]C[3,5,6,6]CC){1|C<4>,7|C<3>}	C(C[3]C[3,5,6,6]2C)(OC)(O)	118.7945	1.029	4	118.7945	1.060	4	118.7945	1.060	4	117.7149	4.101	42	118.0219	4.860	70	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6,6]	C	4:4:3:3:	4:3:3:4:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6a]C[5,6,6a]2)2(C[3]C[3,5,6,6]CC)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2{8|C<3>}	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]2C[3])(C[5,6,6a]C[5,6,6a]2)2(C[3]C[3,5,6,6]CC){8|C<3>}	C(C[3]C[3,5,6,6]2C)(OC)(O)	118.0429	2.055	26	118.0429	4.222	26	117.7376	4.041	34	117.7149	4.101	42	118.0219	4.860	70	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6,6]	C	4:4:3:3:	4:3:3:4:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]C[5,6,6]C[3])(C[5,6,6a]C[5,6,6a]2)2(C[3]C[3,5,6,6]CC)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2{8|C<3>}	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]C[5,6,6]C[3])(C[5,6,6a]C[5,6,6a]2)2(C[3]C[3,5,6,6]CC){8|C<3>}	C(C[3]C[3,5,6,6]2C)(OC)(O)	116.3190	1.541	4	116.3190	2.373	4	117.7376	4.041	34	117.7149	4.101	42	118.0219	4.860	70	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6,6]	C	4:4:3:3:	4:3:3:4:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]C[5,6,6]C[3])(C[5,6,6a]C[5a,6,6a]C[5,6,6a])(C[5,6,6a]C[5,6,6a]2)(C[3]C[3,5,6,6]CC)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2{8|C<3>}	C[3,5,6,6](C[3,5,6,6]C[5,6,6a]C[5,6,6]C[3])(C[5,6,6a]C[5a,6,6a]C[5,6,6a])(C[5,6,6a]C[5,6,6a]2)(C[3]C[3,5,6,6]CC){8|C<3>}	C(C[3]C[3,5,6,6]2C)(OC)(O)	117.1715	1.725	4	117.1715	2.976	4	117.7376	4.041	34	117.7149	4.101	42	118.0219	4.860	70	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6,6]	C	4:4:4:3:	3:3:4:4:	4:2:1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-4:C-3:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CCHH)(COO)	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]CC)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CCHH)(COO){8|C<3>}	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]CC){8|C<3>}	C(C[3]C[3,5,6,6]2C)(OC)(O)	118.8715	1.046	2	118.8715	1.094	2	118.8715	1.094	2	118.8715	1.094	2	118.0219	4.860	70	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	N[5a]-3:C[3]-4:O-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CN[5a]O)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(H)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CN[5a]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(H){1|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	114.7870	1.799	2	114.7870	3.236	2	114.7870	3.236	2	114.7870	3.236	2	119.6836	17.564	23	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:1:	4:4:4:1:	4:3:2:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3]-4:C-3:O-2:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCO)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CH)(H)	C(C[3]C[3,5,6]2H)(CCC)(OC)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCO)(H){1|N<3>,2|C<3>,2|H<1>}	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CH)(H){1|H<1>,3|C<3>}	C(C[3]C[3,5,6]2H)(CCC)(OC)	120.8235	0.262	2	120.8235	0.069	2	120.8235	0.069	2	120.8235	0.069	2	119.6836	17.564	23	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:1:	4:4:4:3:	4:2:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CCO)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|O<2>,2|C<3>,2|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CCO){1|C<3>,1|C<4>,1|H<1>}	C(C[3]C[3,5,6]2H)(OC)(O)	120.9505	0.531	2	120.9505	0.282	2	120.5607	1.091	6	120.5607	1.091	6	119.6836	17.564	23	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:1:	4:4:4:3:	4:2:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CC[6a]O)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CC[6a]O){1|C<3>,2|H<1>}	C(C[3]C[3,5,6]2H)(OC)(O)	120.9890	1.581	2	120.9890	2.500	2	120.5607	1.091	6	120.5607	1.091	6	119.6836	17.564	23	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:1:	4:4:4:3:	4:2:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(COO)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){2|O<2>,3|C<3>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(COO){1|C<3>,1|C<4>,1|O<2>}	C(C[3]C[3,5,6]2H)(OC)(O)	119.7425	0.814	2	119.7425	0.662	2	120.5607	1.091	6	120.5607	1.091	6	119.6836	17.564	23	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:1:	4:4:4:3:	4:3:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:F-1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3]-4:N-3:O-1:	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(CNO)(F)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]CF)(C[5]C[5]HH)(C[6]C[6]H)	C(C[3]C[3,5,6]2F)(NCC)(O)	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(CNO)(F){1|C<4>,2|C<3>,6|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]CF)(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,6|H<1>}	C(C[3]C[3,5,6]2F)(NCC)(O)	125.5160	3.340	2	125.5160	11.158	2	125.5160	11.158	2	125.5160	11.158	2	119.6836	17.564	23	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CCHO)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CCHO){1|C<3>,4|H<1>}	C(C[3]C[3,5,6]2H)(OC)(O)	120.9820	0.000	1	120.9820	0.000	1	121.4665	2.274	8	121.4665	2.274	8	119.6836	17.564	23	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CH3)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CH3){1|C<3>,4|H<1>}	C(C[3]C[3,5,6]2H)(OC)(O)	120.4740	0.000	1	120.4740	0.000	1	121.4665	2.274	8	121.4665	2.274	8	119.6836	17.564	23	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CF3)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|O<2>,2|C<3>,2|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CF3){1|C<3>,1|C<4>,1|H<1>}	C(C[3]C[3,5,6]2H)(OC)(O)	122.6815	1.305	2	122.6815	1.702	2	121.4665	2.274	8	121.4665	2.274	8	119.6836	17.564	23	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]H)(C[3]C[3,5,6]CH)(CF3)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]H)(C[3]C[3,5,6]CH)(CF3){1|C<3>,1|C<4>,1|H<1>}	C(C[3]C[3,5,6]2H)(OC)(O)	122.1335	2.510	2	122.1335	6.298	2	121.4665	2.274	8	121.4665	2.274	8	119.6836	17.564	23	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]O)(C[3]C[3,5,6]CH)(CF3)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){2|O<2>,3|C<3>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]O)(C[3]C[3,5,6]CH)(CF3){1|H<1>,2|C<3>}	C(C[3]C[3,5,6]2H)(OC)(O)	120.3230	0.494	2	120.3230	0.244	2	121.4665	2.274	8	121.4665	2.274	8	119.6836	17.564	23	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6]	C	4:4:4:3:	3:4:4:4:	4:3:1:	C[3,5,6]-4:C[3,5]-4:C-4:C-3:	C[5,6]-3:C[3,5]-4:C[3]-4:C[6]-4:	C[3]-4:C-3:H-1:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(CH3)(CCH)	C[3,5,6](C[5,6]C[6,6]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[6]C[6]HH)	C(C[3]C[3,5,6]C[3,5]C)(CHH)(H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(CH3)(CCH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[3,5,6](C[5,6]C[6,6]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[6]C[6]HH){1|O<1>,3|C<4>,3|H<1>}	C(C[3]C[3,5,6]C[3,5]C)(CHH)(H)	114.3350	0.000	1	114.3350	0.000	1	114.3350	0.000	1	114.3350	0.000	1	119.6836	17.564	23	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[3,5,6]-4:C[3,5,6]-4:C-4:C-3:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCHH)(COO)	C[3,5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CC)(H)	C(C[3]C[3,5,6]2C)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCHH)(COO){1|O<2>,2|C<4>,2|H<1>}	C[3,5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CC)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[3]C[3,5,6]2C)(OC)(O)	110.5190	2.314	2	110.5190	5.353	2	110.5190	5.353	2	110.5190	5.353	2	119.6836	17.564	23	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	3:4:4:3:	4:4:2:3:	4:2:1:	C[5,6]-3:C[3,5]-4:C[3,5]-4:C-3:	C[3,5]-4:C[3]-4:O[5]-2:C-3:	C[3]-4:O-2:O-1:	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO)	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO)	C(C[3]C[3,5]2C[5,6])(OC)(O)	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO){1|H<1>,2|C<3>,2|C<4>}	C(C[3]C[3,5]2C[5,6])(OC)(O)	112.7380	0.000	1	112.7380	0.000	1	112.7380	0.000	1	112.7380	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	3:4:4:3:	4:4:4:3:	4:2:1:	C[5,6]-3:C[3,5]-4:C[3,5]-4:C-3:	C[5,6]-4:C[3]-4:C[3,5]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO)	C[3,5](C[5,6]C[6,6a]N[5,6]H)(C[3]C[3,5]C[5,6]C)(C[3,5]C[3]O[5]C)(COO)	C(C[3]C[3,5]2C[5,6])(OC)(O)	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	C[3,5](C[5,6]C[6,6a]N[5,6]H)(C[3]C[3,5]C[5,6]C)(C[3,5]C[3]O[5]C)(COO){2|C<4>,3|C<3>}	C(C[3]C[3,5]2C[5,6])(OC)(O)	117.5920	0.000	1	117.5920	0.000	1	117.5920	0.000	1	117.5920	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:2:3:1:	3:4:3:2:	4:2:1:	C[3,5]-4:O[3]-2:C-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3]-4:N-2:O-1:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	C(C[3]C[3,5]O[3]H)(NC[6a])(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(NC[6a])(O)	121.6040	0.000	1	121.6040	0.000	1	121.6040	0.000	1	121.4655	0.038	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:2:3:1:	3:4:3:2:	4:2:1:	C[3,5]-4:O[3]-2:C-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(COO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	C(C[3]C[3,5]O[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(OC)(O)	121.3270	0.000	1	121.3270	0.000	1	121.3270	0.000	1	121.4655	0.038	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:2:3:1:	3:4:3:2:	4:3:1:	C[3,5]-4:O[3]-2:C-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	C(C[3]C[3,5]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(C[6a]C[6a]2)(O)	123.2420	0.000	1	122.4495	1.256	2	122.4495	1.256	2	121.2397	2.708	6	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:2:3:1:	3:4:3:2:	4:3:1:	C[3,5]-4:O[3]-2:C-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	C(C[3]C[3,5]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){2|C<3>,2|H<1>}	C(C[3]C[3,5]O[3]H)(C[6a]C[6a]2)(O)	121.6570	0.000	1	122.4495	1.256	2	122.4495	1.256	2	121.2397	2.708	6	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:2:3:1:	3:4:3:2:	4:3:1:	C[3,5]-4:O[3]-2:C-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3]-4:N-3:O-1:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	C(C[3]C[3,5]O[3]H)(NCC)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(NCC)(O)	121.0350	2.612	2	121.0350	6.823	2	120.6347	2.632	4	121.2397	2.708	6	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:2:3:1:	3:4:3:2:	4:3:1:	C[3,5]-4:O[3]-2:C-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3]-4:N-3:O-1:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	C(C[3]C[3,5]O[3]H)(NC[6a]H)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3]){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(NC[6a]H)(O)	120.2345	0.657	2	120.2345	0.432	2	120.6347	2.632	4	121.2397	2.708	6	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:3:3:1:	3:3:4:3:	4:3:1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO)	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H){2|C<3>,2|O<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO){1|H<1>,2|C<3>,2|O<1>}	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	123.8675	0.828	2	123.8675	0.686	2	123.8675	0.686	2	122.6867	4.526	3	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:3:3:1:	3:3:4:3:	4:3:1:	C[3,5]-4:N[3,5]-3:C-3:I-1:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO)	C(C[3]C[3,5]N[3,5]I)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I){2|C<3>,2|O<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO){1|H<1>,2|C<3>,2|O<1>}	C(C[3]C[3,5]N[3,5]I)(C[6a]C[6a]2)(O)	120.3250	0.000	1	120.3250	0.000	1	120.3250	0.000	1	122.6867	4.526	3	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:3:3:1:	3:4:3:3:	4:2:1:	C[3,5]-4:N[3]-3:C-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:N[3]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]CH)(C[5]N[5]O)(N[3]C[3]C)	C(C[3]C[3,5]N[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]CH)(C[5]N[5]O)(N[3]C[3]C){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,5]N[3]H)(OC)(O)	122.2735	2.541	2	122.2735	6.455	2	122.2735	6.455	2	122.2735	6.455	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:3:3:1:	3:4:3:3:	4:3:1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5]-3:C[3]-4:C[5]-3:C[6a]-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H)	C[3,5](N[3,5]C[5,6a]C[3])(C[3]N[3,5]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H){1|O<1>,4|C<3>}	C[3,5](N[3,5]C[5,6a]C[3])(C[3]N[3,5]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	119.3840	0.000	1	119.3840	0.000	1	119.3840	0.000	1	119.3840	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:3:3:1:	3:4:3:4:	4:3:1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5]-3:C[3]-4:C[6a]-3:C[5]-4:	C[3]-4:C-3:H-1:	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H)	C[3,5](N[3,5]C[3]S[5])(C[3]N[3,5]CH)(C[6a]C[6a]2)(C[5]C[5]HH)	C(C[3]C[3,5]N[3,5]H)(CC[6a]H)(H)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C[3,5](N[3,5]C[3]S[5])(C[3]N[3,5]CH)(C[6a]C[6a]2)(C[5]C[5]HH){2|C<3>,2|O<1>,4|H<1>}	C(C[3]C[3,5]N[3,5]H)(CC[6a]H)(H)	123.1110	0.000	1	123.1110	0.000	1	123.1110	0.000	1	123.1110	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:3:3:1:	3:4:4:1:	4:3:1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5]-3:C[3]-4:C[5]-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H)	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H)	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,2|H<1>}	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	117.7225	0.296	2	117.7225	0.088	2	117.7225	0.088	2	117.7225	0.088	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:3:3:1:	4:3:4:4:	4:2:1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[5,5]-4:N[3,5]-3:C[3]-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H)	C[3,5](C[5,5]C[5,6a]C[5]N[5])(N[3,5]C[3]C[5])(C[3]N[3,5]CH)(CH3)	C(C[3]C[3,5]N[3,5]H)(OC)(O)	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H){1|H<1>,1|N<3>,3|C<3>}	C[3,5](C[5,5]C[5,6a]C[5]N[5])(N[3,5]C[3]C[5])(C[3]N[3,5]CH)(CH3){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(C[3]C[3,5]N[3,5]H)(OC)(O)	122.8140	0.000	1	122.8140	0.000	1	122.8140	0.000	1	122.8140	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	N[5,5]-3:C[3,5]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](N[5,5]C[5,5]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|O<1>}	C[3,5](N[5,5]C[5,5]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	C(C[3]C[3,5]2H)(OC)(O)	115.8110	0.000	1	115.8110	0.000	1	115.8110	0.000	1	115.8110	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,3|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	116.5220	0.000	1	116.5220	0.000	1	119.3014	4.441	7	119.3014	4.441	7	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	122.9870	0.000	1	122.9870	0.000	1	119.3014	4.441	7	119.3014	4.441	7	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H){1|N<3>,1|O<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	119.2410	0.000	1	118.3645	1.537	2	119.3014	4.441	7	119.3014	4.441	7	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H){1|N<3>,1|O<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){2|H<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	117.4880	0.000	1	118.3645	1.537	2	119.3014	4.441	7	119.3014	4.441	7	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O){1|Br<1>,1|C<4>,2|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	120.5150	0.000	1	119.6240	0.867	3	119.3014	4.441	7	119.3014	4.441	7	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	119.1785	0.738	2	119.6240	0.867	3	119.3014	4.441	7	119.3014	4.441	7	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:3:1:	C[3,5]-4:C[3,6]-4:C-3:H-1:	C[5,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[5]N[5]O)	C(C[3]C[3,5]C[3,6]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[5]N[5]O){1|C<4>,3|H<1>,4|C<3>}	C(C[3]C[3,5]C[3,6]H)(C[6a]C[6a]2)(O)	123.3210	0.000	1	123.3210	0.000	1	123.3210	0.000	1	120.6701	6.959	14	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(CHH)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(CHH)(H)	120.9380	0.592	3	120.9380	0.350	3	120.9380	0.350	3	120.6701	6.959	14	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:C-3:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(COO)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H){1|N<3>,1|O<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,5|C<3>}	C(C[3]C[3,5]C[3]H)(COO)(O)	117.4600	0.864	2	117.4600	0.747	2	117.4600	0.747	2	120.6701	6.959	14	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,3|C<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	122.4445	1.020	2	122.4445	1.041	2	120.8448	11.826	6	120.6701	6.959	14	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	124.4260	0.000	1	124.4260	0.000	1	120.8448	11.826	6	120.6701	6.959	14	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	120.1940	3.046	2	118.5847	12.410	3	120.8448	11.826	6	120.6701	6.959	14	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O){2|H<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	115.3660	0.000	1	118.5847	12.410	3	120.8448	11.826	6	120.6701	6.959	14	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	3:4:4:3:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:N-3:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(NCH)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O){2|C<3>,2|H<1>}	C(C[3]C[3,5]C[3]H)(NCH)(O)	121.6290	0.136	2	121.6290	0.018	2	121.6290	0.018	2	120.6701	6.959	14	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:3:3:4:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C[5]-3:N[5]-3:C[3]-4:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)(N[5]C[5,6a]S)(C[3]C[3]CH)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|O<1>,1|S<4>,4|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)(N[5]C[5,6a]S)(C[3]C[3]CH){4|C<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	121.0970	0.000	1	121.0970	0.000	1	121.0970	0.000	1	120.2675	1.376	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:3:3:4:	4:3:1:	C[3]-4:C[3,5]-4:C-3:H-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[3]-4:N-3:O-1:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH)	C(C[3]C[3,5]C[3]H)(NHN)(O)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H){2|O<1>,4|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH){4|C<3>}	C(C[3]C[3,5]C[3]H)(NHN)(O)	119.4380	0.000	1	119.4380	0.000	1	119.4380	0.000	1	120.2675	1.376	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(H)	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(H){3|H<1>,4|C<3>}	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	118.5930	0.000	1	118.5930	0.000	1	118.5930	0.000	1	118.5930	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:3:4:3:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,6a]-3:C[3]-4:C[5]-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]C[3,5]C[5])2(CC[6a]O)(H)	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(C[5]N[5]O)	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])2(CC[6a]O)(H){2|N<3>,2|O<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	121.9355	0.745	2	121.9355	0.554	2	121.9355	0.554	2	121.9355	0.554	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H){2|C<3>,2|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	118.3700	0.000	1	118.6840	0.197	2	118.6840	0.197	2	118.6840	0.197	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<4>,1|O<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H){1|C<4>,1|H<1>,1|O<1>}	C(C[3]C[3,5]2H)(OC)(O)	118.9980	0.000	1	118.6840	0.197	2	118.6840	0.197	2	118.6840	0.197	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|H<1>,2|C<3>}	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H){1|C<3>,1|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	116.8540	0.000	1	116.8540	0.000	1	115.8948	0.805	4	115.7839	1.133	8	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|C<4>,1|O<1>,1|S<4>}	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|S<4>}	C(C[3]C[3,5]2H)(OC)(O)	116.1800	0.000	1	116.1800	0.000	1	115.8948	0.805	4	115.7839	1.133	8	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<4>,1|O<1>}	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<4>,1|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	115.8380	0.000	1	115.8380	0.000	1	115.8948	0.805	4	115.7839	1.133	8	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](C[3,5]N[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5,5]O)(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|O<1>}	C[3,5](C[3,5]N[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5,5]O)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	114.7070	0.000	1	114.7070	0.000	1	115.8948	0.805	4	115.7839	1.133	8	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]C)(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|H<1>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]C)(H){2|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	117.3790	0.000	1	117.3790	0.000	1	115.6730	1.805	4	115.7839	1.133	8	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]S)(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|C<4>,1|O<1>,1|S<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]S)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[3]C[3,5]2H)(OC)(O)	114.7170	0.000	1	114.7170	0.000	1	115.6730	1.805	4	115.7839	1.133	8	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(N[5]C[3,5]C)(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(N[5]C[3,5]C)(H){1|C<4>,2|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	115.2980	1.144	2	115.2980	1.309	2	115.6730	1.805	4	115.7839	1.133	8	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H){1|C<3>,1|H<1>,1|O<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<3>,1|H<1>}	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	115.7730	0.000	1	115.7730	0.000	1	115.7730	0.000	1	115.7730	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:1:	4:4:3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:C-4:C-3:	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H)	C(C[3]C[3,5]2H)(CH3)(CCH)	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H){2|C<3>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[3]C[3,5]2H)(CH3)(CCH)	120.2350	0.000	1	120.2350	0.000	1	120.2350	0.000	1	120.2350	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:2:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-2:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CN)	C(C[3]C[3,5]2H)(CC[6a]H)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CN){2|H<1>}	C(C[3]C[3,5]2H)(CC[6a]H)(H)	118.1570	0.000	1	118.1570	0.000	1	118.1570	0.000	1	118.1570	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:3:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){1|O<2>,2|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	121.2280	0.000	1	121.2280	0.000	1	121.1590	0.010	2	120.1480	1.366	4	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:3:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|O<1>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N){2|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	121.0900	0.000	1	121.0900	0.000	1	121.1590	0.010	2	120.1480	1.366	4	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:3:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(N[5]C[5]2)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(N[5]C[5]2){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	119.1370	0.000	2	119.1370	0.000	2	119.1370	0.000	2	120.1480	1.366	4	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)(C[5]C[5]O)	C(C[3]C[3,5]2H)(CCH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)(C[5]C[5]O){3|C<3>,5|H<1>}	C(C[3]C[3,5]2H)(CCH)(H)	124.7110	0.000	1	124.7110	0.000	1	124.7110	0.000	1	121.8880	15.939	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H)	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H){1|C<4>,1|O<1>,2|N<3>}	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O){1|C<3>,1|H<1>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	119.0650	0.000	1	119.0650	0.000	1	119.0650	0.000	1	121.8880	15.939	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:4:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3]-4:N[5]-3:O-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(CCHH)	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H){1|C<3>,1|H<1>,1|O<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(CCHH){1|C<3>,1|O<1>}	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	120.9300	0.000	1	120.9300	0.000	1	120.9300	0.000	1	120.9300	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:3:4:	4:4:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3]-4:C-4:O-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)(C[5]N[5]HH)	C(C[3]C[3,5]2H)(CH3)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H){1|N<3>,2|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)(C[5]N[5]HH){1|S<4>,2|C<3>,4|H<1>}	C(C[3]C[3,5]2H)(CH3)(O)	116.5230	0.000	1	116.5230	0.000	1	116.5230	0.000	1	116.5230	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	N[5a]-3:C[3]-4:O-1:	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]CC)(H)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]CC)(H){1|C<3>,1|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	114.6330	0.000	1	114.6330	0.000	1	114.6330	0.000	1	115.0540	0.354	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	N[5a]-3:C[3]-4:O-1:	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]O[5]H)(C[3]C[3,5]CH)(H)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]O[5]H)(C[3]C[3,5]CH)(H){1|C<4>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	115.4750	0.000	1	115.4750	0.000	1	115.4750	0.000	1	115.0540	0.354	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H){2|C<3>,2|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	117.6890	0.676	2	117.6890	0.457	2	117.6890	0.457	2	117.8218	8.839	9	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HO)(H){1|C<4>,1|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	118.9050	0.000	1	118.9050	0.000	1	118.0990	13.560	6	117.8218	8.839	9	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|O<1>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H){1|O<1>}	C(C[3]C[3,5]2H)(OC)(O)	124.3220	0.000	1	124.3220	0.000	1	118.0990	13.560	6	117.8218	8.839	9	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CN)(H)	C(C[3]C[3,5]2H)(OH)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CN)(H){1|F<1>,3|H<1>}	C(C[3]C[3,5]2H)(OH)(O)	113.1660	0.000	1	113.1660	0.000	1	118.0990	13.560	6	117.8218	8.839	9	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]FH)(H)	C(C[3]C[3,5]2H)(OH)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]FH)(H){1|C<3>,1|N<4>,2|H<1>}	C(C[3]C[3,5]2H)(OH)(O)	116.0770	0.000	1	116.0770	0.000	1	118.0990	13.560	6	117.8218	8.839	9	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[3]C[3,5]2H)(OC)(O)	118.0620	0.000	2	118.0620	0.000	2	118.0990	13.560	6	117.8218	8.839	9	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	C[3,5](C[3,5]C[3]O[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(H)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	C[3,5](C[3,5]C[3]O[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(H){1|H<1>,3|C<3>}	C(C[3]C[3,5]2H)(OC)(O)	116.4240	0.000	1	116.4240	0.000	1	116.4240	0.000	1	117.8218	8.839	9	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	C(C[3]C[3,5]2H)(CC[6a]H)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|N<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C(C[3]C[3,5]2H)(CC[6a]H)(H)	122.7380	0.000	1	122.7380	0.000	1	124.2250	1.411	4	124.2250	1.411	4	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	C(C[3]C[3,5]2H)(CC[6a]H)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H){1|O<1>}	C(C[3]C[3,5]2H)(CC[6a]H)(H)	123.8850	0.000	1	123.8850	0.000	1	124.2250	1.411	4	124.2250	1.411	4	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C(C[3]C[3,5]2H)(CCH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[3]C[3,5]2H)(CCH)(H)	124.7940	0.000	1	125.1385	0.237	2	124.2250	1.411	4	124.2250	1.411	4	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C(C[3]C[3,5]2H)(CCH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|H<1>,1|O<1>,3|C<3>}	C(C[3]C[3,5]2H)(CCH)(H)	125.4830	0.000	1	125.1385	0.237	2	124.2250	1.411	4	124.2250	1.411	4	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:3:2:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C-3:O-2:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H)	C[3,5](C[3,5]C[3]C[5]O)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C(C[3]C[3,5]2H)(CC[6a]H)(OC)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]O)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[3]C[3,5]2H)(CC[6a]H)(OC)	121.2960	0.000	1	121.2960	0.000	1	121.2960	0.000	1	121.2960	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C-4:O-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C(C[3]C[3,5]2H)(CCHH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H){1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){4|H<1>}	C(C[3]C[3,5]2H)(CCHH)(O)	125.0560	0.000	1	125.0560	0.000	1	122.7250	10.867	2	122.7250	10.867	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C-4:O-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	C(C[3]C[3,5]2H)(CH3)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H){1|N<3>,2|C<3>,4|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|H<1>}	C(C[3]C[3,5]2H)(CH3)(O)	120.3940	0.000	1	120.3940	0.000	1	122.7250	10.867	2	122.7250	10.867	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C-4:C-3:	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CC)(H)	C(C[3]C[3,5]2H)(CH3)(CCH)	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H){2|C<3>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CC)(H){1|C<4>,1|H<1>}	C(C[3]C[3,5]2H)(CH3)(CCH)	122.9480	0.000	1	122.9480	0.000	1	122.9480	0.000	1	122.9480	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:2:	4:3:2:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:O-2:	C[3]-4:C-3:O-2:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(OC)	C(C[3]C[3,5]2H)(CC[6a]H)(OC)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(OC){1|O<2>,2|C<3>,3|H<1>}	C(C[3]C[3,5]2H)(CC[6a]H)(OC)	119.4470	0.000	1	119.4470	0.000	1	119.4470	0.000	1	119.4470	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:3:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H)	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)	C(C[3]C[3,5]2H)(OH)(O)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2){2|C<4>,2|O<1>,3|H<1>,4|C<3>}	C(C[3]C[3,5]2H)(OH)(O)	121.8010	0.000	1	121.8010	0.000	1	123.3475	4.783	2	122.7400	3.499	3	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:3:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2){2|C<4>,4|H<1>,6|C<3>}	C(C[3]C[3,5]2H)(OC)(O)	124.8940	0.000	1	124.8940	0.000	1	123.3475	4.783	2	122.7400	3.499	3	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:3:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H)	C[3,5](C[5,5]C[5,6a]N[5,5]C[5])(C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]CH)(C[6a]C[6a]2)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	C[3,5](C[5,5]C[5,6a]N[5,5]C[5])(C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]CH)(C[6a]C[6a]2){1|N<3>,1|O<1>,2|C<4>,3|H<1>,6|C<3>}	C(C[3]C[3,5]2H)(OC)(O)	121.5250	0.000	1	121.5250	0.000	1	121.5250	0.000	1	122.7400	3.499	3	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:3:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O)	C(C[3]C[3,5]2H)(CC[6a]H)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|N<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	C(C[3]C[3,5]2H)(CC[6a]H)(H)	121.9290	0.000	1	121.9290	0.000	1	121.9290	0.000	1	120.9206	11.434	5	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:3:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]C[5,6a]2N[5,5])(C[3]C[3,5]CH)(C[6a]C[6a]2)	C(C[3]C[3,5]2H)(CHH)(H)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]C[5,6a]2N[5,5])(C[3]C[3,5]CH)(C[6a]C[6a]2){1|N<2>,2|C<4>,3|H<1>,7|C<3>}	C(C[3]C[3,5]2H)(CHH)(H)	117.8160	0.000	1	117.8160	0.000	1	119.6740	6.904	2	120.9206	11.434	5	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:3:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)	C(C[3]C[3,5]2H)(CHH)(H)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2){2|C<4>,4|H<1>,6|C<3>}	C(C[3]C[3,5]2H)(CHH)(H)	121.5320	0.000	1	121.5320	0.000	1	119.6740	6.904	2	120.9206	11.434	5	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:3:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)	C(C[3]C[3,5]2H)(CCH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	C(C[3]C[3,5]2H)(CCH)(H)	125.7620	0.000	1	125.7620	0.000	1	125.7620	0.000	1	120.9206	11.434	5	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:3:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]HH)(C[3]C[3,5]CH)(C[6a]C[6a]2)	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]HH)(C[3]C[3,5]CH)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	117.5640	0.000	1	117.5640	0.000	1	117.5640	0.000	1	120.9206	11.434	5	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:3:	4:4:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3]-4:C-4:O-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO)	C(C[3]C[3,5]2H)(CCHH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H){1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[3]C[3,5]2H)(CCHH)(O)	123.5380	0.000	1	123.5380	0.000	1	123.5380	0.000	1	123.5380	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(CH3)	C(C[3]C[3,5]2H)(OH)(O)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(CH3){2|C<4>,2|H<1>,4|C<3>}	C(C[3]C[3,5]2H)(OH)(O)	124.1240	0.000	1	124.1240	0.000	1	124.1240	0.000	1	124.1240	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:2:	3:3:4:4:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-2:	C[5]-3:C[5]-3:C[3]-4:C[3]-4:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN)	C[3,5](C[5]C[5,6a]O)2(C[3]C[3]CC)2	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN){2|C<3>,2|O<1>}	C[3,5](C[5]C[5,6a]O)2(C[3]C[3]CC)2{2|C<3>}	C(C[3]C[3,5]C[3]C)(OC)(O)	118.1375	0.377	4	118.1375	0.142	4	118.1375	0.142	4	118.1375	0.142	4	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:2:	3:4:4:1:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(CCH)(CN)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(H)	C(C[3]C[3,5]2C)(CC[6a]H)(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(CCH)(CN){1|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(H){2|H<1>,3|C<3>}	C(C[3]C[3,5]2C)(CC[6a]H)(H)	122.4750	0.000	1	122.4750	0.000	1	122.4750	0.000	1	122.4750	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:2:	3:4:4:4:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C[5,6a]-3:C[3,5]-4:C[3]-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[3,5]N[5]H)(COO)(CN)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]N[5]H)(C[3]C[3,5]CC)(CC[6a]HH)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[3,5]N[5]H)(COO)(CN){3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]N[5]H)(C[3]C[3,5]CC)(CC[6a]HH){1|H<1>,3|C<3>}	C(C[3]C[3,5]2C)(OC)(O)	119.2800	0.000	1	119.2800	0.000	1	119.2800	0.000	1	119.2800	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:2:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[3,5]N[5]H)(COO)(CN)	C[3,5](C[3,5]C[5,6a]C[3]C)(C[3]C[3,5]CC)(N[5]C[5,6a]C)(H)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[3,5]N[5]H)(COO)(CN){3|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]C)(C[3]C[3,5]CC)(N[5]C[5,6a]C)(H){2|C<3>}	C(C[3]C[3,5]2C)(OC)(O)	114.8780	0.000	1	114.8780	0.000	1	114.8780	0.000	1	114.8780	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:2:	4:4:4:2:	4:3:1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C[3,5]-4:C[5]-4:C[3]-4:C-2:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(CCH)(CN)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]H)(C[3]C[3,5]CC)(CN)	C(C[3]C[3,5]2C)(CC[6a]H)(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(CCH)(CN){1|H<1>,3|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]H)(C[3]C[3,5]CC)(CN){4|C<3>}	C(C[3]C[3,5]2C)(CC[6a]H)(H)	122.8660	0.000	1	122.8660	0.000	1	122.8660	0.000	1	122.8660	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[5,6a]-3:C[3]-4:C[3,5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(H)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(H){1|H<1>,4|C<3>}	C(C[3]C[3,5]2C[6a])(OC)(O)	111.5840	0.000	1	111.5840	0.000	1	111.5840	0.000	1	111.5840	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,3|C<3>}	C(C[3]C[3,5]C[3]C)(OC)(O)	117.5450	0.755	2	117.5450	0.570	2	117.9502	3.936	8	117.8809	3.487	9	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]H)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2{1|H<1>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]H){1|Br<1>,1|C<2>,2|C<3>}	C(C[3]C[3,5]C[3]C)(OC)(O)	119.0170	1.459	2	119.0170	2.130	2	117.9502	3.936	8	117.8809	3.487	9	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2{1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,3|C<3>}	C(C[3]C[3,5]C[3]C)(OC)(O)	119.6885	1.414	2	119.6885	1.998	2	117.9502	3.936	8	117.8809	3.487	9	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,5]C[3]C)(OC)(O)	116.7100	0.000	1	115.5505	2.689	2	117.9502	3.936	8	117.8809	3.487	9	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O){1|H<1>,1|S<4>,2|C<3>}	C(C[3]C[3,5]C[3]C)(OC)(O)	114.3910	0.000	1	115.5505	2.689	2	117.9502	3.936	8	117.8809	3.487	9	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3]-4:C[6a]-3:C-3:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(COO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(C[5]N[5]O)	C(C[3]C[3,5]C[6a]C[3])(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C(C[3]C[3,5]C[6a]C[3])(OC)(O)	117.3260	0.000	1	117.3260	0.000	1	117.3260	0.000	1	117.8809	3.487	9	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	3:4:4:3:	4:3:3:	C[3,5]-4:C[3]-4:C-3:C-3:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:C[6a]-3:C-3:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]C)(C[6a]C[6a]2)(CCC)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,5]C[3]C)(C[6a]C[6a]2)(CCC)	117.6080	0.000	1	119.1285	4.624	2	119.1285	4.624	2	119.1285	4.624	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	3:4:4:3:	4:3:3:	C[3,5]-4:C[3]-4:C-3:C-3:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:C[6a]-3:C-3:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]C)(C[6a]C[6a]2)(CCC)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O){1|H<1>,1|S<4>,2|C<3>}	C(C[3]C[3,5]C[3]C)(C[6a]C[6a]2)(CCC)	120.6490	0.000	1	119.1285	4.624	2	119.1285	4.624	2	119.1285	4.624	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	3:4:4:3:	4:4:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:C-4:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O)	C(C[3]C[3,5]C[3]C)(CH3)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,3|C<3>}	C(C[3]C[3,5]C[3]C)(CH3)(O)	116.9360	0.320	2	116.9360	0.102	2	116.9360	0.102	2	116.9360	0.102	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	3:4:4:3:	4:4:2:	C[3,5]-4:C[3]-4:C[6a]-3:C-3:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:Si-4:C-2:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CSiC)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[5]N[5]O)	C(C[3]C[3,5]C[6a]C[3])(SiC3)(CO)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CSiC){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C(C[3]C[3,5]C[6a]C[3])(SiC3)(CO)	118.2310	0.000	1	118.2310	0.000	1	118.2310	0.000	1	118.2310	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:2:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[5,6a])(H)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[5,6a])(H){4|C<3>}	C(C[3]C[3,5]2C[6a])(OC)(O)	110.6790	0.000	1	110.6790	0.000	1	110.6790	0.000	1	110.7213	0.155	3	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:2:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3]-4:C[3,5]-4:O[5]-2:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H){2|C<3>,4|H<1>}	C(C[3]C[3,5]2C[6a])(OC)(O)	111.1350	0.000	1	110.7425	0.308	2	110.7425	0.308	2	110.7213	0.155	3	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:2:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3]-4:C[3,5]-4:O[5]-2:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){3|C<3>,3|H<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H){2|C<3>,2|H<1>}	C(C[3]C[3,5]2C[6a])(OC)(O)	110.3500	0.000	1	110.7425	0.308	2	110.7425	0.308	2	110.7213	0.155	3	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:2:4:	4:2:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]O[5]C)(C[3,5]C[3,5]2H)(C[6a]C[6a]2)(COO)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[3,5])(CH3)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]O[5]C)(C[3,5]C[3,5]2H)(C[6a]C[6a]2)(COO){2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[3,5])(CH3){1|H<1>,2|C<3>,2|C<4>}	C(C[3]C[3,5]2C[6a])(OC)(O)	111.9160	1.147	2	111.9160	1.315	2	111.9160	1.315	2	111.9160	1.315	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]H)(H)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){3|C<3>,3|H<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]H)(H){1|H<1>,2|C<3>}	C(C[3]C[3,5]2C[6a])(OC)(O)	111.6510	0.000	1	111.6510	0.000	1	111.6510	0.000	1	111.6510	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:3:4:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(COO)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[6a]C[6a]2)(C[5]C[5]HN)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(COO)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[6a]C[6a]2)(C[5]C[5]HN){2|C<3>,6|H<1>}	C(C[3]C[3,5]2C)(OC)(O)	119.4230	3.116	2	119.4230	9.706	2	119.4230	9.706	2	119.4230	9.706	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)2(COO)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)2{1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){4|H<1>}	C(C[3]C[3,5]2C)(OC)(O)	122.3915	1.194	2	122.3915	1.426	2	118.4938	24.130	6	116.2755	19.274	11	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)2(COO)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C(C[3]C[3,5]2C)(OH)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)2{1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){4|H<1>}	C(C[3]C[3,5]2C)(OH)(O)	114.0680	1.660	2	114.0680	2.757	2	118.4938	24.130	6	116.2755	19.274	11	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(COO)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(COO)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|N<3>,2|C<3>,3|H<1>}	C(C[3]C[3,5]2C)(OC)(O)	119.0220	6.808	2	119.0220	46.349	2	118.4938	24.130	6	116.2755	19.274	11	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3,5]-4:C[3]-4:C[3,5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]O[5]C)(C[3,5]C[3,5]2H)(C[6a]C[6a]2)(COO)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]C)(H)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]O[5]C)(C[3,5]C[3,5]2H)(C[6a]C[6a]2)(COO){2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]C)(H){1|C<4>,4|C<3>}	C(C[3]C[3,5]2C[6a])(OC)(O)	114.7785	0.913	2	114.7785	0.833	2	114.7785	0.833	2	116.2755	19.274	11	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(COO)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H)	C(C[3]C[3,5]2C[6a])(OH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,6|H<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H){2|C<3>,4|H<1>}	C(C[3]C[3,5]2C[6a])(OH)(O)	113.3450	0.472	2	113.3450	0.223	2	112.8367	0.887	3	116.2755	19.274	11	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]HH)(H)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3,5]2C[6a])(OC)(O)	111.8200	0.000	1	111.8200	0.000	1	112.8367	0.887	3	116.2755	19.274	11	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CNO)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(H)	C(C[3]C[3,5]2C[6a])(NCC)(O)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CNO){1|N<3>,4|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(H){2|H<1>,5|C<3>}	C(C[3]C[3,5]2C[6a])(NCC)(O)	121.1015	0.192	2	121.1015	0.037	2	120.7425	0.193	4	120.7425	0.193	4	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CNO)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]CH)(H)	C(C[3]C[3,5]2C[6a])(NCC)(O)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CNO){1|N<3>,4|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]CH)(H){2|H<1>,3|C<3>}	C(C[3]C[3,5]2C[6a])(NCC)(O)	120.3835	0.162	2	120.3835	0.026	2	120.7425	0.193	4	120.7425	0.193	4	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:4:2:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO)	C[3,5](C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]HH)(O[5]C[5])	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO){1|C<3>,1|N<2>,2|H<1>}	C[3,5](C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]HH)(O[5]C[5]){1|C<3>}	C(C[3]C[3,5]C[3]C)(OC)(O)	116.4270	0.000	1	116.4270	0.000	1	116.4270	0.000	1	116.4270	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:4:2:	4:3:2:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3]-4:C-3:O-2:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO)	C[3,5](C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]HH)(O[5]C[5])	C(C[3]C[3,5]C[3]C)(CHH)(OSi)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO){1|C<3>,1|N<2>,2|H<1>}	C[3,5](C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]HH)(O[5]C[5]){1|C<3>}	C(C[3]C[3,5]C[3]C)(CHH)(OSi)	116.0910	0.000	1	116.0910	0.000	1	116.0910	0.000	1	116.0910	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:3:3:	4:4:4:4:	4:2:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3]-4:C[3,5]-4:C[5]-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(COO)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CCHH)	C(C[3]C[3,5]2C[6a])(OH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,6|H<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CCHH){2|C<3>,4|H<1>}	C(C[3]C[3,5]2C[6a])(OH)(O)	115.1180	0.167	2	115.1180	0.028	2	115.1180	0.028	2	115.1180	0.028	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:4:3:	3:4:4:3:	4:2:1:	C[3,5]-4:C[3,5]-4:C-4:C-3:	C[5,6a]-3:C[3,5]-4:C[3]-4:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(CF3)(COO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[5]N[5]O)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(CF3)(COO){1|N<3>,3|O<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[5]N[5]O){1|H<1>,2|O<1>,5|C<3>}	C(C[3]C[3,5]2C)(OC)(O)	119.1980	0.000	1	119.1980	0.000	1	119.1980	0.000	1	119.1980	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3,5,6]-4:C[3,5]-4:C-4:C-3:	C[3,5,6]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(CH3)(CCH)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]CC)(C[5]C[5]O)(H)	C(C[3]C[3,5,6]C[3,5]C)(CHH)(H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(CH3)(CCH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]CC)(C[5]C[5]O)(H){2|C<4>,3|H<1>}	C(C[3]C[3,5,6]C[3,5]C)(CHH)(H)	112.8770	0.000	1	112.8770	0.000	1	112.8770	0.000	1	112.8770	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:4:3:	4:4:3:3:	4:2:1:	C[3,5]-4:C[3,5]-4:C-4:C-3:	C[3,5]-4:C[3]-4:C[5]-3:C[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(CF3)(COO)	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5,6a]O)2	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(CF3)(COO){1|N<3>,3|O<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5,6a]O)2{1|N<3>,1|O<1>,4|C<3>}	C(C[3]C[3,5]2C)(OC)(O)	117.8000	0.000	1	117.8000	0.000	1	117.8000	0.000	1	117.8000	0.000	1	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3,5]-4:C[6]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6]C[6]2O)(COO)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[6]C)(C[5]C[5]HH)(H)	C(C[3]C[3,5]2C[6])(OH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6]C[6]2O)(COO){5|C<4>,6|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[3]C[3,5]2C[6])(OH)(O)	120.6995	3.965	2	120.6995	15.719	2	120.6995	15.719	2	120.6995	15.719	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,5]	C	4:4:4:3:	4:4:4:4:	4:2:1:	C[3,5]-4:C[3,5]-4:C[6]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6]C[6]2O)(COO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[6]C)(C[5]C[5]CH)(CCHH)	C(C[3]C[3,5]2C[6])(OH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6]C[6]2O)(COO){5|C<4>,6|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[6]C)(C[5]C[5]CH)(CCHH){1|O<2>,2|C<4>,4|H<1>}	C(C[3]C[3,5]2C[6])(OH)(O)	119.7655	0.381	2	119.7655	0.145	2	119.7655	0.145	2	119.7655	0.145	2	118.9096	12.485	155	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6,6]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	C[3,6,6]-4:C[3]-4:C[3x6]-4:H-1:	N[5a]-3:C[3]-4:O-1:	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CN[5a]O)(H)	C[3,6,6](C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(C[3x6]C[6,6]2H)(H)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CN[5a]O)(H){2|C<3>,2|C<4>,2|H<1>}	C[3,6,6](C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(C[3x6]C[6,6]2H)(H){1|C<3>,1|C<4>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	115.2682	2.164	4	115.2682	4.683	4	115.2682	4.683	4	115.2682	4.683	4	117.7225	7.415	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H)	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[6,6]C[4,6,6]HH)(C[3]C[3,6,6]CH)(H)	C(C[3]C[3,6,6]2H)(OH)(O)	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H){3|C<4>,3|H<1>}	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[6,6]C[4,6,6]HH)(C[3]C[3,6,6]CH)(H){2|C<4>,2|H<1>}	C(C[3]C[3,6,6]2H)(OH)(O)	118.0365	2.161	4	118.0365	4.671	4	118.0365	4.671	4	118.0365	4.671	4	117.7225	7.415	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	C[3,6,6]-4:C[4,6,6]-4:C[3]-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H)	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[4,6,6]C[4,6]2H)(C[3]C[3,6,6]CH)(CH3)	C(C[3]C[3,6,6]2H)(OH)(O)	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H){3|C<4>,3|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[4,6,6]C[4,6]2H)(C[3]C[3,6,6]CH)(CH3){3|C<4>,4|H<1>}	C(C[3]C[3,6,6]2H)(OH)(O)	120.6968	0.495	4	120.6968	0.245	4	120.6968	0.245	4	120.6968	0.245	4	117.7225	7.415	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6,6]	C	4:4:3:2:	4:4:4:1:	4:2:1:	C[3,6,6]-4:C[3,6,6]-4:C-3:C-2:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN)	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H)	C(C[3]C[3,6,6]2C)(OC)(O)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN){2|C<3>,2|H<1>,2|N<3>}	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[3]C[3,6,6]2C)(OC)(O)	115.0160	0.000	1	116.0545	2.157	2	116.0545	2.157	2	116.0545	2.157	2	117.7225	7.415	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6,6]	C	4:4:3:2:	4:4:4:1:	4:2:1:	C[3,6,6]-4:C[3,6,6]-4:C-3:C-2:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN)	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H)	C(C[3]C[3,6,6]2C)(OC)(O)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN){2|C<3>,2|H<1>,2|N<3>}	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H){1|N<3>,2|C<3>,2|H<1>}	C(C[3]C[3,6,6]2C)(OC)(O)	117.0930	0.000	1	116.0545	2.157	2	116.0545	2.157	2	116.0545	2.157	2	117.7225	7.415	14	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:2:3:1:	4:4:4:2:	4:2:1:	C[3,6]-4:O[3]-2:C-3:H-1:	C[3]-4:C[6]-4:C[6]-4:O[3]-2:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H)	C[3,6](C[3]O[3]CH)(C[6]C[6]CC)2(O[3]C[3])	C(C[3]C[3,6]O[3]H)(OC)(O)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H){2|C<3>,4|C<4>}	C[3,6](C[3]O[3]CH)(C[6]C[6]CC)2(O[3]C[3]){2|C<4>,3|H<1>}	C(C[3]C[3,6]O[3]H)(OC)(O)	128.1320	0.000	1	128.1320	0.000	1	128.1320	0.000	1	128.6635	0.565	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:2:3:1:	4:4:4:2:	4:2:1:	C[3,6]-4:O[3]-2:C-3:H-1:	C[5,6]-4:C[3]-4:C[6]-4:O[3]-2:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(COO)(H)	C[3,6](C[5,6]C[5,5]C[5,6]C)(C[3]O[3]CH)(C[6]C[6]CC)(O[3]C[3])	C(C[3]C[3,6]O[3]H)(OC)(O)	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(COO)(H){1|C<3>,5|C<4>}	C[3,6](C[5,6]C[5,5]C[5,6]C)(C[3]O[3]CH)(C[6]C[6]CC)(O[3]C[3]){2|O<2>,3|C<4>,3|H<1>}	C(C[3]C[3,6]O[3]H)(OC)(O)	129.1950	0.000	1	129.1950	0.000	1	129.1950	0.000	1	128.6635	0.565	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:3:3:1:	3:3:4:1:	4:3:1:	C[3,6]-4:N[3,6]-3:C-3:H-1:	C[6,6a]-3:N[3,6]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[3]S[6])(C[3]N[3,6]CH)(H)	C(C[3]C[3,6]N[3,6]H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H){1|O<2>,2|C<3>,2|O<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[3]S[6])(C[3]N[3,6]CH)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	C(C[3]C[3,6]N[3,6]H)(C[6a]C[6a]2)(O)	118.9320	0.000	1	118.9320	0.000	1	118.9320	0.000	1	118.9320	0.000	1	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|Cl<1>,1|N<3>,2|N<2>}	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|Cl<1>,1|N<2>,2|C<3>}	C(C[3]C[3,6]2H)(OC)(O)	121.5170	0.427	2	121.5170	0.182	2	121.5170	0.182	2	118.2186	7.875	7	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C(C[3]C[3,6]2H)(OH)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|F<1>,1|H<1>,3|C<3>}	C(C[3]C[3,6]2H)(OH)(O)	115.3985	1.579	2	115.5393	1.306	3	116.8992	4.151	5	118.2186	7.875	7	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C(C[3]C[3,6]2H)(OH)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|H<1>,1|O<2>,3|C<3>}	C(C[3]C[3,6]2H)(OH)(O)	115.8210	0.000	1	115.5393	1.306	3	116.8992	4.151	5	118.2186	7.875	7	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N)(C[3]C[3,6]CH)(H)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H){1|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N)(C[3]C[3,6]CH)(H){1|N<2>,2|C<3>,2|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	118.9390	0.352	2	118.9390	0.124	2	116.8992	4.151	5	118.2186	7.875	7	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(H)	C(C[3]C[3,6]2H)(CHN)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[3]C[3,6]2H)(CHN)(H)	123.2020	0.000	1	123.2020	0.000	1	123.2020	0.000	1	118.0083	20.236	3	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	115.4830	0.000	1	115.4115	0.010	2	115.4115	0.010	2	118.0083	20.236	3	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|N<3>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|H<1>,1|N<3>,3|C<3>}	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	115.3400	0.000	1	115.4115	0.010	2	115.4115	0.010	2	118.0083	20.236	3	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	3:4:4:3:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO){1|O<2>,2|C<3>,3|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	116.7360	0.000	1	116.7360	0.000	1	116.7360	0.000	1	117.7557	3.181	3	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	3:4:4:3:	4:2:1:	C[3,6]-4:C[3]-4:C-3:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H){1|H<1>,5|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H){2|H<1>,5|C<3>}	C(C[3]C[3,6]C[3]H)(OC)(O)	118.2655	2.191	2	118.2655	4.802	2	118.2655	4.802	2	117.7557	3.181	3	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:3:4:3:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[6,6a]-3:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(COO)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H){1|O<2>,2|H<1>,4|C<3>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(COO){1|O<2>,3|H<1>,4|C<3>}	C(C[3]C[3,6]2H)(OC)(O)	119.1340	0.000	1	119.1340	0.000	1	119.1340	0.000	1	119.1340	0.000	1	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H){1|C<3>,2|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	111.4480	0.000	1	111.4480	0.000	1	117.8004	11.397	7	117.8004	11.397	7	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	120.4510	0.000	1	120.4510	0.000	1	117.8004	11.397	7	117.8004	11.397	7	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]Cl)(H)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|Cl<1>,1|N<3>,2|N<2>}	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]Cl)(H){1|N<2>,1|N<3>}	C(C[3]C[3,6]2H)(OC)(O)	120.5640	1.140	2	120.5640	1.299	2	117.8004	11.397	7	117.8004	11.397	7	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	C(C[3]C[3,6]2H)(OH)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	C(C[3]C[3,6]2H)(OH)(O)	117.1920	1.288	3	117.1920	1.658	3	117.8004	11.397	7	117.8004	11.397	7	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	C(C[3]C[3,6]2H)(CHH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H){1|C<3>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|N<3>,3|H<1>}	C(C[3]C[3,6]2H)(CHH)(H)	119.6400	0.000	1	119.6400	0.000	1	119.6400	0.000	1	118.5950	2.184	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]C)(H)	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|N<3>,3|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]C)(H){1|S<4>,2|C<3>}	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	117.5500	0.000	1	117.5500	0.000	1	117.5500	0.000	1	118.5950	2.184	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:2:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-2:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]N)(CC)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|N<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]N)(CC){1|C<4>,4|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	116.3630	0.000	1	116.3630	0.000	1	116.3630	0.000	1	116.3630	0.000	1	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:3:	4:1:1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:H-1:O-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]O)2	C(C[3]C[3,6]C[3]H)(H)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H){2|C<3>,2|C<4>,2|O<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]O)2{1|C<4>,2|C<3>,4|H<1>}	C(C[3]C[3,6]C[3]H)(H)(O)	122.7110	0.000	1	122.7110	0.000	1	122.7110	0.000	1	122.7110	0.000	1	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:3:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(NOO)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H){1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(NOO){1|H<1>,2|C<3>}	C(C[3]C[3,6]2H)(OC)(O)	124.0750	0.590	2	124.0750	0.348	2	124.0750	0.348	2	123.2487	2.222	3	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:3:	4:2:1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H){2|H<1>,4|C<3>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2{2|C<4>,3|C<3>}	C(C[3]C[3,6]C[3]H)(OC)(O)	121.5960	0.000	1	121.5960	0.000	1	121.5960	0.000	1	123.2487	2.222	3	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[3,5]-4:C[3,6]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H)	C[3,6](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6]C[6]H)2	C(C[3]C[3,5]C[3,6]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3,6](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6]C[6]H)2{1|N<3>,1|O<1>,2|C<4>,3|C<3>}	C(C[3]C[3,5]C[3,6]H)(C[6a]C[6a]2)(O)	120.3980	0.000	1	120.3980	0.000	1	120.3980	0.000	1	121.6194	2.279	5	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3]-4:C-3:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO)	C(C[3]C[3,6]2H)(CHH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO){2|H<1>,3|C<4>}	C(C[3]C[3,6]2H)(CHH)(H)	122.9190	0.000	1	122.9190	0.000	1	122.9190	0.000	1	121.6194	2.279	5	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:C-3:H-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2	C(C[3]C[3,6]C[3]H)(CHH)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H){2|C<3>,2|O<1>,2|O<2>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2{1|C<4>,2|C<3>}	C(C[3]C[3,6]C[3]H)(CHH)(H)	123.3870	0.000	1	123.3870	0.000	1	123.3870	0.000	1	121.6194	2.279	5	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2{2|C<4>,3|C<3>}	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)	121.4400	0.000	1	121.4400	0.000	1	121.4400	0.000	1	121.6194	2.279	5	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:N-3:O-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	C(C[3]C[3,6]C[3]H)(NCC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H){2|H<1>,4|C<3>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2{2|C<4>,3|C<3>}	C(C[3]C[3,6]C[3]H)(NCC)(O)	119.9530	0.000	1	119.9530	0.000	1	119.9530	0.000	1	121.6194	2.279	5	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:4:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]O)(CH3)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]O)(CH3){1|C<4>,1|S<4>,2|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	116.2630	0.000	1	116.2630	0.000	1	116.2630	0.000	1	117.6835	4.036	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:3:4:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H)	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6a]C[6a]2)(C[6]O[6]HH)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H){1|O<2>,2|H<1>,4|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6a]C[6a]2)(C[6]O[6]HH){2|H<1>,4|C<3>}	C(C[3]C[3,6]2H)(OC)(O)	119.1040	0.000	1	119.1040	0.000	1	119.1040	0.000	1	117.6835	4.036	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]2H)2(COO)(H)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]2H)2(COO)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	117.1530	0.000	1	117.1530	0.000	1	118.2790	2.536	2	117.9838	1.386	8	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]2H)2(COO)(H)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]2H)2(COO)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[3]C[3,6]2H)(OC)(O)	119.4050	0.000	1	119.4050	0.000	1	118.2790	2.536	2	117.9838	1.386	8	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,2|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	117.5370	0.000	1	118.1697	0.585	3	117.8853	1.387	6	117.9838	1.386	8	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|N<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	117.9520	0.000	1	118.1697	0.585	3	117.8853	1.387	6	117.9838	1.386	8	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	119.0200	0.000	1	118.1697	0.585	3	117.8853	1.387	6	117.9838	1.386	8	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){2|C<3>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	116.8730	1.450	2	116.8730	2.101	2	117.8853	1.387	6	117.9838	1.386	8	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6]O[6]HH)(H)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6]O[6]HH)(H){2|C<3>}	C(C[3]C[3,6]2H)(OC)(O)	119.0570	0.000	1	119.0570	0.000	1	117.8853	1.387	6	117.9838	1.386	8	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H)	C(C[3]C[3,6]2H)(CC[5]H)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H){2|C<4>,3|H<1>}	C(C[3]C[3,6]2H)(CC[5]H)(H)	123.7990	0.000	1	123.7990	0.000	1	121.5363	4.282	3	120.2500	9.473	4	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C(C[3]C[3,6]2H)(CHH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[3]C[3,6]2H)(CHH)(H)	121.0700	0.000	1	121.0700	0.000	1	121.5363	4.282	3	120.2500	9.473	4	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]HH)(H)	C(C[3]C[3,6]2H)(CHH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H){1|C<3>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]HH)(H){1|C<3>,1|H<1>,1|S<4>}	C(C[3]C[3,6]2H)(CHH)(H)	119.7400	0.000	1	119.7400	0.000	1	121.5363	4.282	3	120.2500	9.473	4	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	116.3910	0.000	1	116.3910	0.000	1	116.3910	0.000	1	120.2500	9.473	4	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:2:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-2:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]HO)(CC)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]HO)(CC){1|C<4>,4|H<1>}	C(C[3]C[3,6]2H)(OC)(O)	118.9270	0.000	1	118.9270	0.000	1	118.9270	0.000	1	118.9270	0.000	1	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3,6]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H)	C[3,6](C[3]C[3]CH)(C[3]C[3]HS)(C[6]C[6]HH)2	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H){2|C<4>,4|H<1>}	C[3,6](C[3]C[3]CH)(C[3]C[3]HS)(C[6]C[6]HH)2{1|C<4>,4|H<1>}	C(C[3]C[3,6]C[3]H)(OC)(O)	126.7250	0.000	1	126.7250	0.000	1	126.7250	0.000	1	126.7250	0.000	1	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:C-3:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(CHHO)	C(C[3]C[3,6]2H)(CC[5]H)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(CHHO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[3]C[3,6]2H)(CC[5]H)(H)	123.2250	0.000	1	123.2250	0.000	1	125.1215	7.193	2	125.1215	7.193	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:C-3:H-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(CCHH)	C(C[3]C[3,6]2H)(CHN)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(CCHH){2|C<3>,2|H<1>}	C(C[3]C[3,6]2H)(CHN)(H)	127.0180	0.000	1	127.0180	0.000	1	125.1215	7.193	2	125.1215	7.193	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:2:	4:4:3:3:	4:2:1:	C[3]-4:C[3,6]-4:C-3:C-2:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(CN)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2	C(C[3]C[3,6]C[3]C)(OC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(CN){2|C<3>,2|N<3>,2|O<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2{2|C<4>,3|C<3>}	C(C[3]C[3,6]C[3]C)(OC)(O)	118.6930	0.000	1	118.6930	0.000	1	118.6930	0.000	1	118.6930	0.000	1	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:2:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:C-2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN){1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[3]C[3,6]2C)(OC)(O)	115.9720	0.000	1	115.9720	0.000	1	114.9645	2.030	2	114.9645	2.030	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:2:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:C-2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(H)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN){1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[3]C[3,6]2C)(OC)(O)	113.9570	0.000	1	113.9570	0.000	1	114.9645	2.030	2	114.9645	2.030	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[3]C[3,6]2C)(OC)(O)	111.4710	0.000	1	111.4710	0.000	1	112.9013	7.287	3	113.0156	7.641	5	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[3]C[3,6]2C)(OC)(O)	113.6165	3.392	2	113.6165	11.506	2	112.9013	7.287	3	113.0156	7.641	5	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO)	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO){2|C<4>,3|H<1>,4|C<3>}	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	C(C[3]C[3,6]2C[6a])(OC)(O)	110.3680	0.000	1	110.3680	0.000	1	113.1870	15.894	2	113.0156	7.641	5	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO)	C[3,6](C[5a,6]C[5a,6]N[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[3,6](C[5a,6]C[5a,6]N[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,2|C<4>,5|C<3>}	C(C[3]C[3,6]2C[6a])(OC)(O)	116.0060	0.000	1	116.0060	0.000	1	113.1870	15.894	2	113.0156	7.641	5	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	3:4:4:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C(C[3]C[3,6]2C)(CCH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[3]C[3,6]2C)(CCH)(H)	119.5140	0.000	1	119.5140	0.000	1	119.5140	0.000	1	117.6933	2.717	3	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	3:4:4:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2{1|O<2>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|H<1>,1|O<2>,3|C<3>}	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(O)	116.7830	0.680	2	116.7830	0.463	2	116.7830	0.463	2	117.6933	2.717	3	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	3:4:4:1:	4:3:2:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:C-3:O-2:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C(C[3]C[3,6]2C)(CCH)(OSi)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[3]C[3,6]2C)(CCH)(OSi)	122.5025	0.036	2	122.5025	0.001	2	122.5025	0.001	2	122.5025	0.001	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	4:4:3:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]O[6]C)(H)	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2{1|O<2>,3|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]O[6]C)(H){2|C<3>}	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(O)	117.9015	8.289	2	117.9015	68.714	2	117.9015	68.714	2	117.9015	68.714	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	4:4:3:3:	4:4:1:	C[3]-4:C[3,6]-4:C-3:C-3:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:C-4:O-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCO)2	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2	C(C[3]C[3,6]C[3]C)(CH3)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCO)2{2|C<3>,2|N<3>,2|O<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2{2|C<4>,3|C<3>}	C(C[3]C[3,6]C[3]C)(CH3)(O)	118.2960	2.983	2	118.2960	8.896	2	118.2960	8.896	2	118.2960	8.896	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,6]2C)(OC)(O)	113.9700	0.000	1	113.9700	0.000	1	113.8603	2.697	3	113.9866	2.889	7	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,6]2C)(OC)(O)	113.8055	2.319	2	113.8055	5.376	2	113.8603	2.697	3	113.9866	2.889	7	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO)	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,1|N<3>,5|C<3>}	C(C[3]C[3,6]2C[6a])(OC)(O)	116.4000	0.000	1	115.6840	1.025	2	115.6840	1.025	2	113.9866	2.889	7	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO)	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO){2|C<4>,3|H<1>,4|C<3>}	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,6|C<3>}	C(C[3]C[3,6]2C[6a])(OC)(O)	114.9680	0.000	1	115.6840	1.025	2	115.6840	1.025	2	113.9866	2.889	7	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(COO)	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H)	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(COO){4|C<3>,6|H<1>}	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H){3|C<3>,3|H<1>}	C(C[3]C[3,6]2C[6a])(OC)(O)	112.4785	0.746	2	112.4785	0.557	2	112.4785	0.557	2	113.9866	2.889	7	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C(C[3]C[3,6]2C)(CCH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,6]2C)(CCH)(H)	120.7170	0.000	1	120.7170	0.000	1	120.7170	0.000	1	120.7170	0.000	1	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:3:3:	4:4:4:1:	4:3:2:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C-3:O-2:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C(C[3]C[3,6]2C)(CCH)(OSi)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[3]C[3,6]2C)(CCH)(OSi)	122.2425	0.926	2	122.2425	0.857	2	122.2425	0.857	2	122.2425	0.857	2	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:4:3:	3:4:4:1:	4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:C-4:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C(C[3]C[3,6]2C)(CHHO)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO){1|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){2|H<1>,3|C<3>}	C(C[3]C[3,6]2C)(CHHO)(O)	111.4610	0.000	1	111.4610	0.000	1	111.4610	0.000	1	111.4610	0.000	1	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[3,6]-4:C[6]-3:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO)	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO){1|C<4>,1|N<2>,2|C<3>}	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H){1|C<4>,3|C<3>}	C(C[3]C[3,6]2C)(OC)(O)	122.9865	0.183	2	122.9865	0.034	2	122.9865	0.034	2	122.0635	5.356	4	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[3,6]-4:N[6]-3:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO)	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO){1|C<4>,1|N<2>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H){1|C<4>,1|N<2>,4|C<3>}	C(C[3]C[3,6]2C)(OC)(O)	121.1405	3.553	2	121.1405	12.625	2	121.1405	12.625	2	122.0635	5.356	4	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:4:3:	4:3:4:3:	4:2:1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[3,6]-4:C[6]-3:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO){1|H<1>,1|N<2>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O){1|H<1>,3|C<3>}	C(C[3]C[3,6]2C)(OC)(O)	115.2820	0.000	1	115.2820	0.000	1	115.2820	0.000	1	115.2820	0.000	1	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:4:3:	4:4:3:1:	4:2:1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO){1|H<1>,1|N<2>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CC)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>}	C(C[3]C[3,6]2C)(OC)(O)	111.2740	0.000	1	111.2740	0.000	1	111.2740	0.000	1	111.2740	0.000	1	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3,6]	C	4:4:4:3:	4:4:3:1:	4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C-4:O-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	C(C[3]C[3,6]2C)(CHHO)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO){1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	C(C[3]C[3,6]2C)(CHHO)(O)	112.8520	0.000	1	112.8520	0.000	1	112.8520	0.000	1	112.8520	0.000	1	118.5558	16.838	89	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:2:3:	4:2:3:1:	4:2:1:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[6a]C[3]O[3])(OC)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C(C[3]C[6a]C[3]O[3])(OC)(O)	117.0070	0.000	1	117.0070	0.000	1	116.4790	0.558	2	116.4790	0.558	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:2:3:	4:2:3:1:	4:2:1:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[6a]C[3]O[3])(OH)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C(C[3]C[6a]C[3]O[3])(OH)(O)	115.9510	0.000	1	115.9510	0.000	1	116.4790	0.558	2	116.4790	0.558	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:2:3:	4:2:4:1:	4:3:1:	C[6a]-3:C[3]-4:S[3]-2:C-3:	C[3]-4:S[3]-2:C-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]S[3]CH)(S[3]C[3])(CNO)	C[3](C[3]C[6a]S[3]C)(S[3]C[3])(CCHO)(H)	C(C[3]C[6a]C[3]S[3])(NC[6a]C)(O)	C[3](C[6a]C[6a]2)(C[3]S[3]CH)(S[3]C[3])(CNO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]S[3]C)(S[3]C[3])(CCHO)(H){2|C<3>}	C(C[3]C[6a]C[3]S[3])(NC[6a]C)(O)	115.5280	0.000	1	115.5280	0.000	1	115.5280	0.000	1	115.5280	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:2:3:	4:3:2:3:	4:3:1:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CCO)	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(O)	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O){1|H<1>,4|C<3>}	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CCO){1|N<2>,2|H<1>,3|C<3>}	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(O)	118.5500	0.000	1	118.5500	0.000	1	118.5500	0.000	1	118.5500	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:3:1:	3:4:3:1:	4:2:1:	N[3]-3:C[3]-4:C-3:H-1:	N[3]-3:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H){2|C<3>}	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H){2|C<3>}	C(C[3]C[3]N[3]H)(OC)(O)	118.2395	1.821	2	118.2395	3.315	2	118.2395	3.315	2	118.2395	3.315	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:3:1:	3:4:4:1:	4:3:1:	N[3]-3:C[3]-4:C-3:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C[3]-4:C-3:H-1:	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H)	C(C[3]C[3]N[3]H)(CCH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H){2|C<3>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H){2|C<3>}	C(C[3]C[3]N[3]H)(CCH)(H)	128.4010	0.000	1	128.4010	0.000	1	128.4010	0.000	1	127.8680	0.568	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:3:1:	3:4:4:1:	4:3:1:	N[3]-3:C[3]-4:C-3:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H)	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CFFS)(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H){2|C<3>}	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CFFS)(H){2|C<3>}	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	127.3350	0.000	1	127.3350	0.000	1	127.3350	0.000	1	127.8680	0.568	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:3:3:	4:3:1:1:	4:2:1:	C[6a]-3:C[3]-4:C[3]-3:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	114.0000	0.000	1	114.0000	0.000	1	114.0000	0.000	1	115.4240	4.056	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:3:3:	4:3:1:1:	4:2:1:	C[6a]-3:C[3]-4:N[3]-3:C-3:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(COO)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2	C(C[3]C[6a]C[3]N[3])(OC)(O)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2{2|C<3>}	C(C[3]C[6a]C[3]N[3])(OC)(O)	116.8480	0.000	1	116.8480	0.000	1	116.8480	0.000	1	115.4240	4.056	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:3:3:	4:3:3:1:	4:1:1:	C[6a]-3:C[3]-4:N[3]-3:C-3:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(CHH)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H)	C(C[3]C[6a]C[3]N[3])(H)2	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(CHH){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H){2|C<3>}	C(C[3]C[6a]C[3]N[3])(H)2	116.3130	0.000	1	116.3130	0.000	1	116.3130	0.000	1	116.3130	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	3:4:1:1:	4:2:1:	N[3]-3:C[3]-4:C-4:C-3:	N[3]-3:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO)	C[3](N[3]C[3]N[5])(C[3]N[3]CC)(H)2	C(C[3]C[3]N[3]C)(OC)(O)	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO){2|C<3>}	C[3](N[3]C[3]N[5])(C[3]N[3]CC)(H)2{2|C<3>}	C(C[3]C[3]N[3]C)(OC)(O)	114.4060	0.000	1	114.4060	0.000	1	114.4060	0.000	1	114.4060	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-1:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	C(C[3]C[6a]C[3]2)(O)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(O)2	115.3215	0.397	2	115.3215	0.157	2	115.3215	0.157	2	115.3215	0.157	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	117.1623	3.017	3	117.1623	9.102	3	115.9846	10.859	5	115.9846	10.859	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	116.9410	0.000	1	116.9410	0.000	1	115.9846	10.859	5	115.9846	10.859	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO){1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	C(C[3]C[6a]C[3]2)(OC)(O)	111.4950	0.000	1	111.4950	0.000	1	115.9846	10.859	5	115.9846	10.859	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	C(C[3]C[6a]C[3]2)(CHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCH){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(CHH)(H)	116.1935	1.203	2	116.1935	1.447	2	116.1935	1.447	2	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	C(C[3]C[6a]C[3]2)(C[6a]C[6a]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(C[6a]C[6a]2)(O)	119.7002	1.169	6	119.7002	1.367	6	119.7002	1.367	6	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(NCC)(O)	114.2720	0.000	1	114.2720	0.000	1	114.3679	1.791	16	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C(C[3]C[6a]C[3]2)(NCS)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){1|Cl<1>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(NCS)(O)	117.8700	0.000	1	117.8700	0.000	1	114.3679	1.791	16	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C(C[3]C[6a]C[3]2)(NHH)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(NHH)(O)	114.8030	0.000	1	114.8030	0.000	1	114.3679	1.791	16	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(NCC)(O)	113.7950	0.313	3	113.7950	0.098	3	114.3679	1.791	16	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(NCC)(O)	113.8170	0.671	3	113.8170	0.450	3	114.3679	1.791	16	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){1|Cl<1>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(NCC)(O)	115.4203	1.051	3	114.9568	0.960	5	114.3679	1.791	16	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(NCC)(O)	114.2615	0.136	2	114.9568	0.960	5	114.3679	1.791	16	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	C(C[3]C[6a]C[3]2)(NC[6a]C)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CNO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(NC[6a]C)(O)	112.6605	0.095	2	112.6605	0.009	2	114.3679	1.791	16	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	114.8590	0.000	1	114.8590	0.000	1	114.9780	0.028	2	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	115.0970	0.000	1	115.0970	0.000	1	114.9780	0.028	2	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[6]-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	114.5030	0.000	1	114.5030	0.000	1	114.5030	0.000	1	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I){2|C<3>}	C(C[3]C[6a]C[3]2)(NCC)(O)	119.9297	0.872	3	119.9297	0.761	3	119.9297	0.761	3	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:3:1:	N[5a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(CC[6a]O)	C[3](C[3]N[5a]C[3]C)(C[3]C[3]HH)(H)2	C(C[3]N[5a]C[3]2)(C[6a]C[6a]2)(O)	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(CC[6a]O){1|C<3>,1|H<1>,1|N<2>}	C[3](C[3]N[5a]C[3]C)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C(C[3]N[5a]C[3]2)(C[6a]C[6a]2)(O)	118.1012	0.373	4	118.1012	0.139	4	118.1012	0.139	4	116.3861	6.825	34	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:4:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	C(C[3]C[6a]C[3]2)(CCHH)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(CCHH)(O)	115.1975	1.257	2	115.1975	1.579	2	114.6750	0.985	4	114.6750	0.985	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:1:1:	4:4:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	C(C[3]C[6a]C[3]2)(CH3)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(CH3)(O)	114.1525	0.532	2	114.1525	0.284	2	114.6750	0.985	4	114.6750	0.985	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:2:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){1|Cl<1>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C(C[3]C[6a]C[3]2)(NCC)(O)	115.0030	0.736	3	114.5182	0.758	5	114.5182	0.758	5	115.7003	4.596	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:2:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C(C[3]C[6a]C[3]2)(NCC)(O)	113.7910	0.434	2	114.5182	0.758	5	114.5182	0.758	5	115.7003	4.596	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:2:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H)	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H){2|C<3>}	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	118.8680	0.000	1	118.8680	0.000	1	118.8680	0.000	1	115.7003	4.596	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:2:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:N[6]-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H)	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H){2|C<3>}	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	118.4430	0.000	1	118.4430	0.000	1	118.4430	0.000	1	115.7003	4.596	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:3:1:	4:2:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H){2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	116.8220	0.000	1	116.8220	0.000	1	114.4957	5.711	3	114.4957	5.711	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:3:1:	4:2:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	112.0470	0.000	1	112.0470	0.000	1	114.4957	5.711	3	114.4957	5.711	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:3:1:	4:2:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO){1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H){1|C<3>,1|N<2>}	C(C[3]C[6a]C[3]2)(OC)(O)	114.6180	0.000	1	114.6180	0.000	1	114.4957	5.711	3	114.4957	5.711	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:3:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H){2|C<3>}	C(C[3]C[6a]C[3]2)(NCC)(O)	116.2260	2.753	3	116.2260	7.579	3	116.2260	7.579	3	116.2260	7.579	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:4:1:	4:2:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	112.7940	0.000	1	112.7940	0.000	1	112.7940	0.000	1	112.7940	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:4:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H)	C(C[3]C[6a]C[3]2)(NCS)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){1|Cl<1>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	C(C[3]C[6a]C[3]2)(NCS)(O)	119.2100	0.000	1	119.2100	0.000	1	116.4327	13.681	3	116.6182	9.259	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:4:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H){2|C<3>}	C(C[3]C[6a]C[3]2)(NCC)(O)	117.8540	0.000	1	117.8540	0.000	1	116.4327	13.681	3	116.6182	9.259	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:4:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H)	C(C[3]C[6a]C[3]2)(NHH)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H){2|C<3>}	C(C[3]C[6a]C[3]2)(NHH)(O)	112.2340	0.000	1	112.2340	0.000	1	116.4327	13.681	3	116.6182	9.259	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:4:1:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H)	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	117.1750	0.000	1	117.1750	0.000	1	117.1750	0.000	1	116.6182	9.259	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:4:3:	4:2:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO){2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	115.3930	0.000	1	115.3930	0.000	1	115.7350	0.234	2	115.7350	0.234	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:4:3:	4:2:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH){2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	116.0770	0.000	1	116.0770	0.000	1	115.7350	0.234	2	115.7350	0.234	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:4:3:	4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO)	C(C[3]C[6a]C[3]2)(C[6a]C[6a]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	C(C[3]C[6a]C[3]2)(C[6a]C[6a]2)(O)	116.6130	0.853	6	116.6130	0.727	6	116.6130	0.727	6	116.6130	0.727	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	3:4:4:3:	4:4:4:4:	4:2:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO){2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	115.8730	0.000	1	115.8730	0.000	1	115.8730	0.000	1	115.8730	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	3:4:2:1:	4:2:1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(OC[6])(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	C(C[3]C[3]O[3]H)(OC[6])(O)	118.9760	0.000	1	118.9760	0.000	1	118.9760	0.000	1	118.9760	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	118.8255	2.138	2	118.1017	3.054	13	118.1017	3.054	13	119.5137	5.676	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|F<1>,1|H<1>,2|C<3>}	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	118.6170	0.000	1	118.1017	3.054	13	118.1017	3.054	13	119.5137	5.676	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,1|N<3>,2|C<3>}	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	121.1550	0.000	1	118.1017	3.054	13	118.1017	3.054	13	119.5137	5.676	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,1|O<2>,2|C<3>}	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	116.2968	1.344	4	118.1017	3.054	13	118.1017	3.054	13	119.5137	5.676	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	118.5424	0.711	5	118.1017	3.054	13	118.1017	3.054	13	119.5137	5.676	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	C[3](C[6a]C[6a,6a]C[6a])(C[3]O[3]CH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,3|C<3>}	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	120.7500	0.000	1	120.7500	0.000	1	121.5533	2.398	9	119.5137	5.676	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|Br<1>,1|H<1>,2|C<3>}	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	120.0540	0.000	1	121.6538	2.636	8	121.5533	2.398	9	119.5137	5.676	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|Cl<1>,1|H<1>,2|C<3>}	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	120.0580	0.000	1	121.6538	2.636	8	121.5533	2.398	9	119.5137	5.676	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	122.1863	1.526	6	121.6538	2.636	8	121.5533	2.398	9	119.5137	5.676	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	3:4:2:3:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO){2|C<3>,2|H<1>}	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	120.3810	0.437	2	120.3810	0.191	2	120.3810	0.191	2	120.3810	0.191	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:3:1:	4:2:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	C(C[3]C[3]O[3]H)(OC)(O)	117.8610	0.000	1	117.8610	0.000	1	117.8688	0.106	5	117.8688	0.106	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:3:1:	4:2:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C(C[3]C[3]O[3]H)(OC)(O)	117.8708	0.376	4	117.8708	0.141	4	117.8688	0.106	5	117.8688	0.106	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:3:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	117.7620	0.000	1	117.7620	0.000	1	117.7620	0.000	1	118.6733	0.624	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:3:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	119.1290	0.045	2	119.1290	0.002	2	119.1290	0.002	2	118.6733	0.624	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:3:1:	4:3:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-3:C-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	120.7920	0.395	2	120.7920	0.156	2	120.7920	0.156	2	120.7920	0.156	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:3:1:	4:4:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[3]-4:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	121.9425	0.251	2	121.9425	0.063	2	121.9425	0.063	2	121.9425	0.063	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:3:1:	4:4:3:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:Si-4:C-3:	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C(C[3]C[3]O[3]H)(SiC[6a]2C)(CCH)	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C(C[3]C[3]O[3]H)(SiC[6a]2C)(CCH)	122.8440	0.431	2	122.8440	0.186	2	122.8440	0.186	2	122.8440	0.186	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:4:1:	4:2:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C(C[3]C[3]O[3]H)(OC)(O)	117.5080	0.000	1	117.5080	0.000	1	117.5080	0.000	1	117.5080	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:4:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	120.7490	0.000	1	120.7490	0.000	1	120.7490	0.000	1	120.4723	0.171	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:4:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	C(C[3]C[3]O[3]H)(NCC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	C(C[3]C[3]O[3]H)(NCC)(O)	120.1425	0.268	2	120.1425	0.072	2	120.1425	0.072	2	120.4723	0.171	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:4:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:Si-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	120.8550	0.000	1	120.8550	0.000	1	120.8550	0.000	1	120.4723	0.171	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:4:1:	4:4:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]O[3]H)(CH3)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]O[3]H)(CH3)(O)	119.9960	0.000	1	119.9960	0.000	1	119.9960	0.000	1	119.9960	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:4:4:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:C-3:O-1:	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[3]C[3]O[3]H)(CCC)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[3]C[3]O[3]H)(CCC)(O)	121.8230	0.453	3	121.8230	0.205	3	121.8230	0.205	3	122.7640	0.814	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:4:4:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:C[5a]-3:O-1:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	122.4450	0.000	1	122.4450	0.000	1	122.4450	0.000	1	122.7640	0.814	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:4:4:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	123.5495	0.142	4	123.5495	0.020	4	123.5495	0.020	4	122.7640	0.814	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:2:4:4:	4:4:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:C-4:O-1:	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)2	C(C[3]C[3]O[3]H)(CCHH)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)2	C(C[3]C[3]O[3]H)(CCHH)(O)	121.8760	0.000	1	121.8760	0.000	1	121.8760	0.000	1	121.8760	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:3:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:Cl-1:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl)	C[3](C[3]O[3]ClC)(C[6a]C[6a]2)(O[3]C[3])(H)	C(C[3]C[3]O[3]Cl)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl){2|C<3>}	C[3](C[3]O[3]ClC)(C[6a]C[6a]2)(O[3]C[3])(H){2|C<3>,2|H<1>}	C(C[3]C[3]O[3]Cl)(C[6a]C[6a]2)(O)	122.9580	1.899	2	122.9580	3.607	2	122.9580	3.607	2	123.7767	3.814	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:3:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:Cl-1:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl)	C[3](C[3]O[3]ClC)(C[6a]C[6a]2)(O[3]C[3])(H)	C(C[3]C[3]O[3]Cl)(NC[6a]C)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl){2|C<3>}	C[3](C[3]O[3]ClC)(C[6a]C[6a]2)(O[3]C[3])(H){2|C<3>,2|H<1>}	C(C[3]C[3]O[3]Cl)(NC[6a]C)(O)	125.4140	0.000	1	125.4140	0.000	1	125.4140	0.000	1	123.7767	3.814	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:4:2:1:	4:2:1:	C[3]-4:O[3]-2:C-3:H-1:	C[5,6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H)	C[3](C[5,6]C[5,5,6]C[5,6]H)(C[3]O[3]CH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H){1|H<1>,2|C<4>}	C[3](C[5,6]C[5,5,6]C[5,6]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[3]C[3]O[3]H)(OC)(O)	120.9450	0.000	1	120.9450	0.000	1	120.9450	0.000	1	120.9450	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H)	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|H<1>}	C(C[3]C[3]O[3]H)(CCH)(H)	121.9450	0.000	1	121.9450	0.000	1	121.9450	0.000	1	121.9450	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:4:2:1:	4:4:1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(CH3)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(H)	C(C[3]C[3]O[3]H)(CH3)(O)	121.2140	0.000	1	121.2140	0.000	1	121.2140	0.000	1	121.2140	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:1:	4:4:2:3:	4:3:1:	C[3]-4:O[3]-2:C-3:H-1:	C-4:C[3]-4:O[3]-2:C-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	124.1660	0.000	1	124.1660	0.000	1	124.1660	0.000	1	124.1660	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:2:	3:4:2:1:	4:2:1:	C[3]-4:O[3]-2:C-3:C-2:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN)	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	C(C[3]C[3]O[3]C)(OC)(O)	117.0740	0.000	1	117.0740	0.000	1	117.0740	0.000	1	117.0740	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:2:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:C-2:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN)	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H)	C(C[3]C[3]O[3]C)(NHH)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H){2|C<3>,2|H<1>}	C(C[3]C[3]O[3]C)(NHH)(O)	119.3100	0.000	1	119.3100	0.000	1	119.3100	0.000	1	118.5427	0.447	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:2:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:S-2:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CS)(O[3]C[3])(H)	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3]){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CS)(O[3]C[3])(H){2|C<3>,2|H<1>}	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	118.1590	0.099	2	118.1590	0.010	2	118.1590	0.010	2	118.5427	0.447	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:3:	3:4:2:1:	4:2:1:	C[3]-4:O[3]-2:C-3:C-3:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)2	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H){2|C<3>,2|H<1>}	C(C[3]C[3]O[3]C)(OC)(O)	118.2260	0.872	4	118.2260	0.760	4	118.2260	0.760	4	118.2260	0.760	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:3:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:N-3:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC)	C[3](C[6a]C[6a]2)(C[3]O[3]CN)(O[3]C[3])(H)	C(C[3]C[3]O[3]N)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CN)(O[3]C[3])(H){2|C<3>,2|H<1>}	C(C[3]C[3]O[3]N)(NC[6a]H)(O)	117.8190	0.000	1	117.8190	0.000	1	117.8190	0.000	1	117.8190	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:3:	4:2:4:1:	4:2:1:	C[3]-4:O[3]-2:C-3:C-3:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	C(C[3]C[3]O[3]C)(OC)(O)	122.6280	0.068	2	122.6280	0.005	2	122.6280	0.005	2	121.5907	2.018	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:3:	4:2:4:1:	4:2:1:	C[3]-4:O[3]-2:S-3:C-3:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	C[3](C[3]O[3]CS)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]O[3]S)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	C[3](C[3]O[3]CS)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]O[3]S)(OC)(O)	120.5535	1.322	2	120.5535	1.747	2	120.5535	1.747	2	121.5907	2.018	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:3:	4:2:4:1:	4:4:1:	C[3]-4:O[3]-2:C-3:C-3:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C[3]-4:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	116.7970	1.267	2	116.7970	1.606	2	116.7970	1.606	2	116.7970	1.606	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:4:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:C-3:C-4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:N[6]-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CN[6]O)(CH3)	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H)	C(C[3]C[3]O[3]C)(N[6]C[6]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CN[6]O)(CH3){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H){2|C<3>,2|H<1>}	C(C[3]C[3]O[3]C)(N[6]C[6]2)(O)	115.8920	0.000	1	115.8920	0.000	1	115.8920	0.000	1	115.8920	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:4:	4:2:4:1:	3:4:1:	C[3]-4:O[3]-2:C-3:C-4:	C[3]-4:O[3]-2:C-4:H-1:	N[5]-3:C[3]-4:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]O)(CH3)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C(N[5]C[5,5,6]N[5])(C[3]C[3]O[3]C)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]O)(CH3)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C(N[5]C[5,5,6]N[5])(C[3]C[3]O[3]C)(O)	122.2000	0.000	1	122.2000	0.000	1	122.2000	0.000	1	122.2000	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:3:4:	4:2:4:4:	4:3:1:	C[3]-4:O[3]-2:C-3:C-4:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:C[5]-3:O-1:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]O)(CCHH)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)2	C(C[3]C[3]O[3]C)(C[5]C[5]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]O)(CCHH)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)2	C(C[3]C[3]O[3]C)(C[5]C[5]2)(O)	118.0830	0.000	1	118.0830	0.000	1	118.0830	0.000	1	118.0830	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:4:3:	3:4:2:1:	4:3:1:	C[3]-4:O[3]-2:S-4:C-3:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O)	C[3](C[6a]C[6a]2)(C[3]O[3]CS)(O[3]C[3])(H)	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CS)(O[3]C[3])(H){2|C<3>,2|H<1>}	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	123.3570	0.485	2	123.3570	0.235	2	123.3570	0.235	2	123.3570	0.235	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:4:3:	4:2:1:1:	4:2:1:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	C[3](C[3]O[3]CC)(O[3]C[3])(H)2	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	C[3](C[3]O[3]CC)(O[3]C[3])(H)2	C(C[3]C[3]O[3]C)(OC)(O)	117.8025	0.937	2	117.8025	0.878	2	117.8025	0.878	2	117.8025	0.878	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:4:3:	4:2:4:1:	4:1:1:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:H-1:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]O[3]C)(H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]O[3]C)(H)(O)	119.1830	0.092	2	119.1830	0.008	2	119.1830	0.008	2	119.1830	0.008	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:4:3:	4:2:4:1:	4:2:1:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]O[3]C)(OC)(O)	116.2144	2.841	5	116.2144	8.069	5	116.8717	5.745	9	116.8717	5.745	9	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:4:3:	4:2:4:1:	4:2:1:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C(C[3]C[3]O[3]C)(OC)(O)	118.3505	0.026	2	118.3505	0.001	2	116.8717	5.745	9	116.8717	5.745	9	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:4:3:	4:2:4:1:	4:2:1:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C(C[3]C[3]O[3]C)(OC[6])(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C(C[3]C[3]O[3]C)(OC[6])(O)	117.0360	2.663	2	117.0360	7.091	2	116.8717	5.745	9	116.8717	5.745	9	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:4:3:	4:2:4:1:	4:4:1:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(CCO)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]O[3]C)(CCCH)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(CCO)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C(C[3]C[3]O[3]C)(CCCH)(O)	117.0750	0.000	1	117.0750	0.000	1	117.0750	0.000	1	117.0750	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:2:4:3:	4:4:2:4:	4:3:1:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:C-4:O[3]-2:C-4:	C[3]-4:C-3:H-1:	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CCH)	C[3](C[3]O[3]CC)(CC[6a]2O)(O[3]C[3])(CCHH)	C(C[3]C[3]O[3]C)(CC[6a]H)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CCH)	C[3](C[3]O[3]CC)(CC[6a]2O)(O[3]C[3])(CCHH)	C(C[3]C[3]O[3]C)(CC[6a]H)(H)	119.6400	0.000	1	119.6400	0.000	1	119.6400	0.000	1	119.6400	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:2:3:	3:4:2:3:	4:3:1:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C[3]-4:C-3:O-1:	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CCO)	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)	C(C[3]C[6a]C[3]O[3])(CC[6a]O)(O)	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CCO){1|N<2>,2|H<1>,3|C<3>}	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O){1|H<1>,4|C<3>}	C(C[3]C[6a]C[3]O[3])(CC[6a]O)(O)	119.2980	0.000	1	119.2980	0.000	1	119.2980	0.000	1	119.2980	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:2:3:	4:3:2:1:	4:2:1:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(COO)	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(H)	C(C[3]C[6a]C[3]O[3])(OC)(O)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(H){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]O[3])(OC)(O)	118.3820	0.000	1	118.3820	0.000	1	118.3820	0.000	1	118.3820	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:2:3:	4:3:2:1:	4:2:2:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:N-2:O-2:	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CNO)	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(H)	C(C[3]C[6a]C[3]O[3])(NS)(OC)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CNO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(H){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]O[3])(NS)(OC)	117.1590	0.000	1	117.1590	0.000	1	117.1590	0.000	1	117.1590	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:2:3:	4:3:2:1:	4:3:1:	C[3]-4:C[6a]-3:S[3]-2:C-3:	C[3]-4:C[6a]-3:S[3]-2:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[6a]S[3]H)(C[6a]C[6a]2)(S[3]C[3])(CN[5]O)	C[3](C[3]C[6a]S[3]C)(C[6a]C[6a]2)(S[3]C[3])(H)	C(C[3]C[6a]C[3]S[3])(N[5]C[5,5]C[5])(O)	C[3](C[3]C[6a]S[3]H)(C[6a]C[6a]2)(S[3]C[3])(CN[5]O){2|H<1>,4|C<3>}	C[3](C[3]C[6a]S[3]C)(C[6a]C[6a]2)(S[3]C[3])(H){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]S[3])(N[5]C[5,5]C[5])(O)	114.2440	0.000	1	114.2440	0.000	1	114.2440	0.000	1	114.2440	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	3:3:4:1:	4:2:1:	C[3]-4:N[3]-3:C-3:H-1:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H)	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H){1|H<1>,2|C<3>,2|C<4>}	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H){1|Cl<1>,1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C(C[3]C[3]N[3]H)(OC)(O)	115.6860	0.000	1	115.6860	0.000	1	115.6860	0.000	1	115.6860	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	3:3:4:1:	4:3:1:	C[3]-4:N[3]-3:C-3:H-1:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H)	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H){1|H<1>,2|C<3>,2|C<4>}	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	117.9100	0.000	1	117.9100	0.000	1	117.9100	0.000	1	117.9100	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	3:4:3:1:	4:2:1:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N-2:H-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	C(C[3]C[3]N[3]H)(NN)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C(C[3]C[3]N[3]H)(NN)(H)	120.9030	0.000	1	120.9030	0.000	1	120.9030	0.000	1	118.0985	15.730	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	3:4:3:1:	4:2:1:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C(C[3]C[3]N[3]H)(OC)(O)	115.2940	0.000	1	115.2940	0.000	1	115.2940	0.000	1	118.0985	15.730	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	3:4:3:1:	4:3:1:	C[3]-4:C[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H)	C(C[3]C[3]2H)(CSiH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(CSiH)(H)	124.6210	0.000	1	124.6210	0.000	1	124.6210	0.000	1	119.7375	13.835	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	3:4:3:1:	4:3:1:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C(C[3]C[3]N[3]H)(CCH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C(C[3]C[3]N[3]H)(CCH)(H)	118.7510	0.000	1	118.7510	0.000	1	119.3360	0.684	2	119.7375	13.835	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	3:4:3:1:	4:3:1:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	119.9210	0.000	1	119.9210	0.000	1	119.3360	0.684	2	119.7375	13.835	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	3:4:3:1:	4:3:1:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C(C[3]C[3]N[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C(C[3]C[3]N[3]H)(NC[6a]H)(O)	115.6570	0.000	1	115.6570	0.000	1	115.6570	0.000	1	119.7375	13.835	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	3:4:3:1:	4:4:1:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	C(C[3]C[3]N[3]H)(CC3)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C(C[3]C[3]N[3]H)(CC3)(O)	120.8900	0.000	1	120.8900	0.000	1	120.8900	0.000	1	120.8900	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	3:4:3:3:	4:2:1:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:C-3:	C[3]-4:O-2:H-1:	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(CHH)	C(C[3]C[3]N[3]H)(OH)(H)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(CHH){2|C<3>,2|H<1>}	C(C[3]C[3]N[3]H)(OH)(H)	122.1160	0.000	1	122.1160	0.000	1	122.1160	0.000	1	122.1160	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	4:3:1:1:	4:2:1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C(C[3]C[3]N[3]H)(OC)(O)	120.9520	0.000	1	120.9520	0.000	1	120.9520	0.000	1	120.9520	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	4:3:1:1:	4:3:1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:C[6]-3:O-1:	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C(C[3]C[3]N[3]H)(C[6]C[6]2)(O)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C(C[3]C[3]N[3]H)(C[6]C[6]2)(O)	119.8030	0.000	1	119.8030	0.000	1	119.8030	0.000	1	119.8030	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	4:3:3:1:	4:2:1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	C(C[3]C[3]N[3]H)(OC)(O)	119.9275	2.447	2	119.9275	5.989	2	119.9275	5.989	2	119.9275	5.989	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	4:3:3:1:	4:3:1:	C[3]-4:N[3]-3:C-3:Cl-1:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl)	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H)	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl){2|C<3>}	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(O)	121.6630	3.290	3	121.6630	10.825	3	121.6630	10.825	3	121.6630	10.825	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	4:3:3:1:	4:3:2:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-4:C[3]-3:C[6]-3:H-1:	C[3]-4:C-3:O-2:	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H)	C(C[3]C[3]2H)(CC[6a]H)(OC)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H){1|C<2>,1|C<3>}	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H){1|H<1>,2|C<3>}	C(C[3]C[3]2H)(CC[6a]H)(OC)	121.5850	0.000	1	121.5850	0.000	1	121.5850	0.000	1	121.5850	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	C(C[3]C[3]N[3]H)(OC)(O)	116.7200	0.000	1	116.7200	0.000	1	116.7200	0.000	1	116.7200	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	4:3:4:1:	4:3:1:	C[3]-4:N[3]-3:C-3:Br-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	C(C[3]C[3]N[3]Br)(C[6a]C[6a]2)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	C(C[3]C[3]N[3]Br)(C[6a]C[6a]2)(O)	120.2060	0.000	1	120.2060	0.000	1	120.2060	0.000	1	123.3345	19.575	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	4:3:4:1:	4:3:1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CF3)(H)	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CF3)(H)	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	126.4630	0.000	1	126.4630	0.000	1	126.4630	0.000	1	123.3345	19.575	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:1:	4:3:4:4:	4:3:1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:N-3:O-1:	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	C(C[3]C[3]N[3]H)(NCH)(O)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	C(C[3]C[3]N[3]H)(NCH)(O)	125.1050	0.149	4	125.1050	0.022	4	125.1050	0.022	4	125.1050	0.022	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:2:	4:3:1:1:	4:2:1:	C[3]-4:C[3]-3:C-3:C-2:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C(C[3]C[3]2C)(OC)(O)	115.8980	0.889	3	115.8980	0.790	3	115.8980	0.790	3	115.8980	0.790	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:3:	3:4:3:1:	4:2:1:	C[3]-4:N[3]-3:C-3:C-3:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]H)(H)	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]H)(H){2|C<3>,2|H<1>}	C(C[3]C[3]N[3]C)(OC)(O)	117.0981	0.791	8	117.0981	0.626	8	117.0981	0.626	8	117.0981	0.626	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:3:	4:3:1:1:	4:2:1:	C[3]-4:C[3]-3:C-3:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C(C[3]C[3]2C)(OC)(O)	117.1760	2.153	4	117.1760	4.638	4	117.1760	4.638	4	117.0867	4.303	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:3:	4:3:1:1:	4:2:1:	C[3]-4:C[3]-3:N[5]-3:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO)	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	C(C[3]C[3]2N[5])(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO){2|C<3>,2|O<1>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2{2|C<3>}	C(C[3]C[3]2N[5])(OC)(O)	118.3620	0.406	2	118.3620	0.165	2	118.3620	0.165	2	117.0867	4.303	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:3:	4:3:1:1:	4:2:1:	C[3]-4:N[3]-3:C-3:C-3:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C[3](C[3]N[3]CC)(N[3]C[3]C)(H)2	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C[3](C[3]N[3]CC)(N[3]C[3]C)(H)2	C(C[3]C[3]N[3]C)(OC)(O)	114.1790	0.000	1	114.1790	0.000	1	114.1790	0.000	1	117.0867	4.303	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:3:	4:3:1:1:	4:3:3:	C[3]-4:N[3]-3:C-3:C-3:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:C[6a]-3:C-3:	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C[3](C[3]N[3]CC)(N[3]C[3]C)(H)2	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(CCC)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C[3](C[3]N[3]CC)(N[3]C[3]C)(H)2	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(CCC)	119.0440	0.000	1	119.0440	0.000	1	119.0440	0.000	1	119.0440	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:3:	4:3:3:1:	4:2:1:	C[3]-4:C[6a]-3:N[3]-3:C-3:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(COO)	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]S)(H)	C(C[3]C[6a]C[3]N[3])(OC)(O)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]N[3])(OC)(O)	116.4780	0.000	1	116.4780	0.000	1	116.4780	0.000	1	116.4780	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:3:	4:3:4:1:	4:2:1:	C[3]-4:N[3]-3:C-3:C-3:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	C(C[3]C[3]N[3]C)(OC)(O)	118.9130	2.851	2	118.9130	8.129	2	118.9130	8.129	2	118.9130	8.129	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:3:4:	3:4:3:1:	3:4:1:	C[3]-4:N[3]-3:C-3:C-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	N[5]-3:C[3]-4:O-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3)	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]C)(H)	C(N[5]C[5,5,6]S[5])(C[3]C[3]N[3]C)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C(N[5]C[5,5,6]S[5])(C[3]C[3]N[3]C)(O)	111.4660	0.000	1	111.4660	0.000	1	111.4660	0.000	1	111.4660	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	3:4:4:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[5a]N[5a]O[5a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[5a]N[5a]O[5a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(H){4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	113.4420	0.000	1	113.4420	0.000	1	113.4420	0.000	1	114.7250	3.292	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	3:4:4:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO){2|H<1>,4|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(H){1|H<1>,5|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	116.0080	0.000	1	116.0080	0.000	1	116.0080	0.000	1	114.7250	3.292	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:3:1:1:	4:4:1:	C[3]-4:C[3]-3:S-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	C(C[3]C[3]2S)(CH3)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	C(C[3]C[3]2S)(CH3)(O)	119.6370	0.000	1	119.6370	0.000	1	119.6370	0.000	1	119.6370	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:3:4:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	116.3093	1.431	3	116.3093	2.048	3	114.6448	6.288	5	114.6448	6.288	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:3:4:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	112.5190	0.000	1	112.5190	0.000	1	114.6448	6.288	5	114.6448	6.288	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:3:4:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C(C[3]C[6a]C[3]2)(ON[5])(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]2)(ON[5])(O)	111.7770	0.000	1	111.7770	0.000	1	114.6448	6.288	5	114.6448	6.288	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:3:4:1:	4:2:2:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:O-2:O-2:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C(C[3]C[6a]C[3]2)(ORh)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]2)(ORh)2	117.7221	2.098	7	117.7221	4.404	7	117.7221	4.404	7	117.7221	4.404	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:3:4:1:	4:3:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HN)(CNO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HN)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HN)(CNO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HN)(H){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]2)(NCC)(O)	112.5585	1.358	2	112.5585	1.845	2	112.5585	1.845	2	112.5585	1.845	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:3:4:2:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[6a]-3:C[3]-4:N-2:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]N)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(NN)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]N)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(NN){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	115.8200	0.000	1	115.8200	0.000	1	115.8200	0.000	1	115.8200	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:3:4:3:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[6a]-3:C[3]-4:B[5]-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]B[5]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(B[5]O[5]2)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]B[5]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,2|O<2>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(B[5]O[5]2){2|C<4>,2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	112.6620	0.000	1	112.6620	0.000	1	112.6620	0.000	1	112.6620	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:3:4:4:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(CFHH)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(CFHH){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	117.9815	0.084	2	117.9815	0.007	2	117.9815	0.007	2	118.1003	0.046	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:3:4:4:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[6a]-3:C[3]-4:Si-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]Si)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(SiC3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]Si)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(SiC3){2|H<1>,4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	118.3380	0.000	1	118.3380	0.000	1	118.3380	0.000	1	118.1003	0.046	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	113.6670	0.000	1	113.6670	0.000	1	113.9748	1.992	10	113.9748	1.992	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]SiH)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]SiH)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	116.2450	0.000	1	116.2450	0.000	1	113.9748	1.992	10	113.9748	1.992	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]C)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]C)(H)2{1|N<2>,1|O<2>,2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	111.8720	0.000	1	111.8720	0.000	1	113.9748	1.992	10	113.9748	1.992	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]B[5]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]B[5]C[3])(C[3]C[6a]C[3]C)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]B[5]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,2|O<2>,4|C<3>}	C[3](C[3]C[6a]B[5]C[3])(C[3]C[6a]C[3]C)(H)2{2|O<2>,4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	114.0820	0.000	1	114.0820	0.000	1	113.9748	1.992	10	113.9748	1.992	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)2(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)2(H)2{4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	114.4615	0.667	2	114.4615	0.445	2	113.9748	1.992	10	113.9748	1.992	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	115.4950	0.000	1	115.4950	0.000	1	113.9748	1.992	10	113.9748	1.992	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C(C[3]C[6a]C[3]2)(ON[5])(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	C(C[3]C[6a]C[3]2)(ON[5])(O)	113.1090	0.000	1	113.1090	0.000	1	113.9748	1.992	10	113.9748	1.992	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]N)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]N)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]N)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]N)(H)2{4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	114.4010	0.000	1	114.4010	0.000	1	113.9748	1.992	10	113.9748	1.992	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]Si)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]Si)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2{4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	111.9540	0.000	1	111.9540	0.000	1	113.9748	1.992	10	113.9748	1.992	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:2:2:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-2:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C[6]H)(H)2	C(C[3]C[6a]C[3]2)(ORh)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C[6]H)(H)2{4|C<3>}	C(C[3]C[6a]C[3]2)(ORh)2	117.4290	0.000	1	117.4290	0.000	1	116.9229	2.217	8	116.9229	2.217	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:2:2:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-2:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C(C[3]C[6a]C[3]2)(ORh)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	C(C[3]C[6a]C[3]2)(ORh)2	116.8506	1.593	7	116.8506	2.538	7	116.9229	2.217	8	116.9229	2.217	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[5]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[5]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2{2|C<3>}	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	115.0040	0.000	1	115.0040	0.000	1	115.0040	0.000	1	118.8434	6.782	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:N[6]-3:O-1:	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[6]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[6]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2{2|C<3>}	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	116.3840	0.826	2	116.3840	0.682	2	116.3840	0.682	2	118.8434	6.782	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]B[5]C[3]H)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>,2|O<2>}	C[3](C[3]C[6a]C[3]C)(C[3]B[5]C[3]H)(H)2{2|C<3>,2|O<2>}	C(C[3]C[6a]C[3]2)(NCC)(O)	119.5740	0.404	2	119.5740	0.164	2	119.5740	0.164	2	118.8434	6.782	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[5]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[5]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	122.0220	0.000	1	122.0220	0.000	1	122.0220	0.000	1	118.8434	6.782	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[6]-3:O-1:	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[6]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[6]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2{2|C<3>}	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	120.9025	0.377	2	120.9025	0.142	2	120.9025	0.142	2	118.8434	6.782	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:3:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br){2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	114.0660	0.000	1	114.0660	0.000	1	114.0660	0.000	1	116.0448	6.159	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:3:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	117.7910	0.688	3	117.7910	0.473	3	117.7910	0.473	3	116.0448	6.159	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:3:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:Si-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SiC[6a]2)(H)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SiC[6a]2)(H){2|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	112.7850	0.000	1	112.7850	0.000	1	112.7850	0.000	1	116.0448	6.159	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:3:1:	4:2:2:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:O-2:O-2:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[6]C[6]2)(H)	C(C[3]C[6a]C[3]2)(ORh)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[6]C[6]2)(H){1|C<2>,2|H<1>,3|C<3>}	C(C[3]C[6a]C[3]2)(ORh)2	116.2360	0.000	1	116.2360	0.000	1	116.2360	0.000	1	116.2360	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:3:1:	4:3:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:B[5]-3:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(B[5]O[5]2)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>,2|O<2>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(B[5]O[5]2)(H){2|C<3>,2|C<4>}	C(C[3]C[6a]C[3]2)(NCC)(O)	115.4420	0.660	2	115.4420	0.436	2	115.4420	0.436	2	116.6442	2.361	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:3:1:	4:3:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HN)(CNO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HN)(CNO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H){4|C<3>}	C(C[3]C[6a]C[3]2)(NCC)(O)	117.8465	0.930	2	117.8465	0.865	2	117.8465	0.865	2	116.6442	2.361	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:3:4:3:	4:4:4:1:	4:2:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(H)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(H){4|C<3>}	C(C[3]C[6a]C[3]2)(OC)(O)	115.9070	0.000	1	115.9070	0.000	1	115.9070	0.000	1	115.9070	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:2:3:	4:2:1:1:	4:2:1:	C[5]-4:C[3]-4:O[3]-2:C-3:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[5]C[5,6]O[5]O)(C[3]O[3]HH)(O[3]C[3])(COO)	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	C(C[3]C[3]C[5]O[3])(OC)(O)	C[3](C[5]C[5,6]O[5]O)(C[3]O[3]HH)(O[3]C[3])(COO){1|C<4>,1|N<3>,2|C<3>}	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2{1|C<4>,2|O<2>}	C(C[3]C[3]C[5]O[3])(OC)(O)	119.3920	0.000	1	119.3920	0.000	1	119.3920	0.000	1	119.3920	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:2:3:	4:2:3:1:	4:3:1:	C-4:C[3]-4:O[3]-2:C-3:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-3:O-1:	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]C)(CCH)(O)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]C)(CCH)(O)	117.0690	0.000	1	117.0690	0.000	1	117.0690	0.000	1	117.0690	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:2:3:	4:2:4:1:	4:3:1:	C[3]-4:C-4:O[3]-2:C-3:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C(C[3]C[3]O[3]C)(NHH)(O)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C(C[3]C[3]O[3]C)(NHH)(O)	117.6910	0.000	1	117.6910	0.000	1	117.6910	0.000	1	117.6910	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:2:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:I-2:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(IC[6a])(COO)	C[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	C(C[3]C[3]2I)(OC)(O)	C[3](C[3]C[3]HH)2(IC[6a])(COO)	C[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	C(C[3]C[3]2I)(OC)(O)	121.2715	0.842	2	121.2715	0.709	2	121.2715	0.709	2	121.2715	0.709	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:3:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H)	C[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]CH)	C(C[3]C[3]2H)(CC[6a]2)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H){4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]CH){4|C<3>,4|H<1>}	C(C[3]C[3]2H)(CC[6a]2)(H)	121.4890	0.000	1	121.4890	0.000	1	121.4890	0.000	1	121.4890	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[5a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H){2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,3|C<3>}	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	119.7622	0.549	4	119.7622	0.301	4	119.7622	0.301	4	118.9204	2.367	14	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(H){1|H<1>,5|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	117.7660	0.000	1	117.7660	0.000	1	118.5837	2.878	10	118.9204	2.367	14	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	118.6808	0.603	5	118.6808	0.364	5	118.5837	2.878	10	118.9204	2.367	14	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){1|Br<1>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	116.9530	0.000	1	118.6668	7.901	4	118.5837	2.878	10	118.9204	2.367	14	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	119.2380	3.146	3	118.6668	7.901	4	118.5837	2.878	10	118.9204	2.367	14	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|Br<1>,1|H<1>,2|C<3>}	C(C[3]C[3]2H)(OC)(O)	116.7610	0.000	1	117.2435	0.466	2	117.8087	1.424	11	117.6745	1.510	12	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(OC)(O)	117.7260	0.000	1	117.2435	0.466	2	117.8087	1.424	11	117.6745	1.510	12	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(OC)(O)	116.8990	0.485	2	116.8990	0.235	2	117.8087	1.424	11	117.6745	1.510	12	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(OH)(O)	118.4193	1.784	3	118.4193	3.181	3	117.8087	1.424	11	117.6745	1.510	12	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(OH)(O)	118.2980	1.208	3	118.2980	1.460	3	117.8087	1.424	11	117.6745	1.510	12	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C(C[3]C[3]2H)(ON[5])(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(ON[5])(O)	117.4590	0.000	1	117.4590	0.000	1	117.8087	1.424	11	117.6745	1.510	12	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	C[3](N[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](N[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[3]C[3]2H)(OC)(O)	116.1980	0.000	1	116.1980	0.000	1	116.1980	0.000	1	117.6745	1.510	12	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(CCH)(H)	120.8460	0.000	1	120.8460	0.000	1	121.1604	1.689	8	118.9105	5.859	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){1|Br<1>,1|H<1>,2|C<3>}	C(C[3]C[3]2H)(CC[6a]H)(H)	120.8300	0.000	1	121.1902	3.148	4	121.1604	1.689	8	118.9105	5.859	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(CC[6a]H)(H)	121.3103	2.153	3	121.1902	3.148	4	121.1604	1.689	8	118.9105	5.859	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C(C[3]C[3]2H)(CSiH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(CSiH)(H)	121.7395	0.824	2	121.7395	0.679	2	121.1604	1.689	8	118.9105	5.859	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(CC[6a]H)(H)	120.1970	0.000	1	120.1970	0.000	1	121.1604	1.689	8	118.9105	5.859	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[3]C[3]2H)(COO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(COO)(O)	119.7350	0.000	1	119.7350	0.000	1	119.3550	0.289	2	118.9105	5.859	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C(C[3]C[3]2H)(COO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(COO)(O)	118.9750	0.000	1	118.9750	0.000	1	119.3550	0.289	2	118.9105	5.859	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(NC[6a]H)(O)	117.8210	2.251	2	117.8210	5.069	2	117.7397	2.902	6	118.9105	5.859	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	C(C[3]C[3]2H)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|N<2>,2|C<3>}	C(C[3]C[3]2H)(NCC)(O)	115.9700	0.000	1	115.9700	0.000	1	117.7397	2.902	6	118.9105	5.859	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(NC[6a]H)(O)	118.8645	1.831	2	118.8645	3.351	2	117.7397	2.902	6	118.9105	5.859	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C(C[3]C[3]2H)(NHH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(NHH)(O)	117.0970	0.000	1	117.0970	0.000	1	117.7397	2.902	6	118.9105	5.859	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[3]C[3]2H)(N[5]C[5]2)(O)	116.0375	0.612	2	116.0375	0.374	2	116.0375	0.374	2	118.9105	5.859	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,2|C<3>}	C(C[3]C[3]2H)(NCH)(O)	115.8520	0.000	2	115.8520	0.000	2	115.8520	0.000	2	118.9105	5.859	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:2:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6]-3:O-2:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C(C[3]C[3]2H)(C[6]C[6]2)(OC)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(C[6]C[6]2)(OC)	122.5800	0.000	1	122.5800	0.000	1	122.5800	0.000	1	122.5800	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:3:3:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C(C[3]C[3]2H)(CCH)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(CCH)(COO)	121.1945	3.238	2	121.1945	10.484	2	121.1945	10.484	2	121.1945	10.484	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C(C[3]C[3]2H)(CC3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(CC3)(O)	116.7320	0.000	1	116.7320	0.000	1	116.5345	1.592	4	117.1963	1.254	9	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C(C[3]C[3]2H)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(CH3)(O)	118.2390	0.000	1	118.2390	0.000	1	116.5345	1.592	4	117.1963	1.254	9	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C(C[3]C[3]2H)(CC[6a]HH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(CC[6a]HH)(O)	115.5835	0.152	2	115.5835	0.023	2	116.5345	1.592	4	117.1963	1.254	9	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[3]C[3]2H)2(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)2(O)	117.4898	0.573	4	117.4898	0.329	4	117.4898	0.329	4	117.1963	1.254	9	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	118.6700	0.000	1	118.6700	0.000	1	118.6700	0.000	1	117.1963	1.254	9	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:3:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO)	C(C[3]C[3]2H)(OC[6a])(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(OC[6a])(O)	116.4910	0.000	1	116.4910	0.000	1	116.4910	0.000	1	116.4910	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:3:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO)	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(CCC)(H)	123.3130	0.000	1	123.3130	0.000	1	120.7705	12.929	2	120.7705	12.929	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:3:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H)	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H){1|C<3>,1|N<2>}	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO){1|H<1>,2|C<3>}	C(C[3]C[3]2H)(CC[6a]H)(H)	118.2280	0.000	1	118.2280	0.000	1	120.7705	12.929	2	120.7705	12.929	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:4:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	C(C[6a]C[6a,6a]C[6a])(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[3]C[3]2H)(O)	119.2592	0.716	4	119.2592	0.512	4	118.9595	0.958	11	118.9595	0.958	11	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:4:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	118.7883	1.116	7	118.7883	1.246	7	118.9595	0.958	11	118.9595	0.958	11	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:4:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:N-2:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3)	C(C[3]C[3]2H)(NC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(NC)(O)	122.5260	0.000	1	122.5260	0.000	1	122.5260	0.000	1	122.5260	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	C(C[3]C[3]2H)(NHH)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(NHH)(O)	119.8900	0.000	1	119.8900	0.000	1	119.6575	0.108	2	119.6575	0.108	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(NCH)(O)	119.4250	0.000	1	119.4250	0.000	1	119.6575	0.108	2	119.6575	0.108	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	3:4:4:4:	4:4:2:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C-4:N-2:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	C(C[3]C[3]2H)(CH3)(NO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(CH3)(NO)	121.1910	0.000	1	121.1910	0.000	1	121.1910	0.000	1	121.1910	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:3:3:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H)	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)2(C[3]C[3]CH)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H){2|C<4>,4|C<3>}	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)2(C[3]C[3]CH){1|Br<1>,2|C<4>,3|H<1>,4|C<3>}	C(C[3]C[3]2H)(CC[6a]H)(H)	120.7220	0.000	1	120.7220	0.000	1	120.7220	0.000	1	120.7220	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:3:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	117.7900	2.063	2	117.7900	4.257	2	118.6270	3.030	5	118.6270	3.030	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:3:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	117.2830	0.000	1	117.2830	0.000	1	118.6270	3.030	5	118.6270	3.030	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:3:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)2(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)2(CC[6a]O)(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	120.1360	0.315	2	120.1360	0.099	2	118.6270	3.030	5	118.6270	3.030	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:3:4:1:	4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:H-1:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H)	C[3](C[3]C[3]N[5]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C(C[3]C[3]2H)(H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H){1|C<4>,3|C<3>}	C[3](C[3]C[3]N[5]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[3]C[3]2H)(H)(O)	117.2590	0.000	1	117.2590	0.000	1	117.2590	0.000	1	117.2590	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)2(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C(C[3]C[3]2H)(CC[5]H)(H)	C[3](C[3]C[6a]C[3]H)2(CCH)(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C(C[3]C[3]2H)(CC[5]H)(H)	122.1155	4.191	2	122.1155	17.565	2	122.1155	17.565	2	120.7868	10.057	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)2(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)2(CNO)(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C(C[3]C[3]2H)(NC[6a]H)(O)	120.4546	3.129	8	120.4546	9.790	8	120.4546	9.790	8	120.7868	10.057	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:3:4:3:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	120.6853	2.231	3	120.6853	4.975	3	120.6853	4.975	3	120.6853	4.975	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:3:4:3:	4:1:1:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:H-1:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br)	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	C(C[3]C[3]2Br)(H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br){2|C<3>}	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C(C[3]C[3]2Br)(H)(O)	117.3180	0.000	1	117.3180	0.000	1	117.3180	0.000	1	117.3180	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:3:4:4:	4:1:1:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:O-1:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br)	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(CH3)	C(C[3]C[3]2Br)(O)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br){2|C<3>}	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	C(C[3]C[3]2Br)(O)2	118.5360	0.000	1	118.5360	0.000	1	118.5360	0.000	1	118.5360	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C-3:C[3]-4:I-1:	C[3](C[3]C[3]HH)2(CCI)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(CC[6a]N[5a])(C[3]C[3]2H)(I)	C[3](C[3]C[3]HH)2(CCI)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(CC[6a]N[5a])(C[3]C[3]2H)(I)	118.3570	0.867	2	118.3570	0.752	2	118.3570	0.752	2	118.5203	3.004	35	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:H-1:	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[5]C[5,6a]N[5])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[5]C[5,6a]N[5])(C[3]C[3]2H)(H)	117.7947	1.000	4	117.7947	1.000	4	117.7947	1.000	4	118.5203	3.004	35	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:O-1:	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	117.5130	1.441	8	117.5130	2.075	8	117.5130	2.075	8	118.5203	3.004	35	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	118.8230	0.000	1	118.8230	0.000	1	119.0579	3.375	21	118.5203	3.004	35	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	117.4943	1.675	3	117.4943	2.805	3	119.0579	3.375	21	118.5203	3.004	35	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[6a]C[6a]N[6a])(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[6a]C[6a]N[6a])(C[3]C[3]2H)(O)	117.6605	0.794	2	117.6605	0.631	2	119.0579	3.375	21	118.5203	3.004	35	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	117.4825	1.293	4	117.4825	1.671	4	119.0579	3.375	21	118.5203	3.004	35	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C(C[6a]C[6a,6a]C[6a])(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[6a]C[6a,6a]C[6a])(C[3]C[3]2H)(O)	121.0242	0.651	4	121.0242	0.424	4	119.0579	3.375	21	118.5203	3.004	35	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	119.9373	1.465	7	119.9373	2.147	7	119.0579	3.375	21	118.5203	3.004	35	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C-2:	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(CC)	118.4360	3.200	2	118.4360	10.242	2	118.4360	10.242	2	118.4360	10.242	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C-3:	C[3](C[3]C[3]HH)2(CC[5a]C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	C[3](C[3]C[3]HH)2(CC[5a]C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	120.5465	2.357	2	120.5465	5.554	2	120.5465	5.554	2	121.3195	2.415	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-3:C[3]-4:N[5]-3:	C[3](C[3]C[3]HH)2(CC[6]N[5])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	C[3](C[3]C[3]HH)2(CC[6]N[5])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	121.2260	0.778	2	121.2260	0.605	2	121.2260	0.605	2	121.3195	2.415	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C-3:	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(CCS)	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(CCS)	122.1860	1.789	2	122.1860	3.200	2	122.1860	3.200	2	121.3195	2.415	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	3:4:4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[5]C[5,6a]C[5])(C[3]C[3]2H)2	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[5]C[5,6a]C[5])(C[3]C[3]2H)2	122.0560	2.616	4	122.0560	6.844	4	122.0560	6.844	4	122.0560	6.844	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:H-1:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	C(C[3]C[3]2Br)(H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2{2|C<3>}	C(C[3]C[3]2Br)(H)(O)	116.8900	0.000	1	116.8900	0.000	1	116.8900	0.000	1	118.0480	2.682	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-1:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	C(C[3]C[3]2Br)(O)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2{2|C<3>}	C(C[3]C[3]2Br)(O)2	119.2060	0.000	1	119.2060	0.000	1	119.2060	0.000	1	118.0480	2.682	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2{1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	118.4473	0.528	3	118.4473	0.279	3	118.4473	0.279	3	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	C(C[3]C[3]2F)(OH)(O)	121.1320	0.000	1	121.1320	0.000	1	121.1320	0.000	1	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]CH)(H)2	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]CH)(H)2	C(C[3]C[3]2F)(OH)(O)	121.3850	0.000	1	121.3850	0.000	1	120.9645	0.354	2	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C(C[3]C[3]2F)(OH)(O)	120.5440	0.000	1	120.5440	0.000	1	120.9645	0.354	2	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(OC)(O)	118.0515	0.261	2	118.0515	0.068	2	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(OC)(O)	120.2503	2.369	3	120.2503	5.611	3	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(OC[6a])(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(OC[6a])(O)	118.5790	0.000	1	118.5790	0.000	1	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(OH)(O)	118.6730	0.499	3	118.6730	0.249	3	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C(C[3]C[3]2H)(OC)(O)	118.8855	1.374	2	118.8855	1.888	2	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]NN)(H)2	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]NN)(H)2	C(C[3]C[3]2H)(OC)(O)	118.2740	0.000	1	118.2740	0.000	1	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]HH)2(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(OC)(O)	117.2935	0.248	2	117.2935	0.062	2	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]HH)2(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(OH)(O)	119.1820	0.503	23	119.1820	0.253	23	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(ON)(O)	C[3](C[3]C[3]HH)2(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(ON)(O)	116.5365	0.772	4	116.5365	0.596	4	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(OC)(O)	116.8790	0.000	1	116.8790	0.000	1	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(OC[6a])(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(OC[6a])(O)	119.9710	0.000	1	119.9710	0.000	1	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(OH)(O)	119.8883	0.308	3	119.8883	0.095	3	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(ON[5])(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(ON[5])(O)	115.7700	0.000	1	115.7700	0.000	1	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(OC)(O)	117.7620	0.000	1	117.7620	0.000	1	118.7388	1.621	48	118.8494	1.742	54	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-2:C-2:	C[3](C[3]C[3]HH)2(CCC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC)(CN)	C[3](C[3]C[3]HH)2(CCC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC)(CN)	119.8500	0.710	2	119.8500	0.504	2	119.8500	0.504	2	120.4445	1.460	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-2:N-2:	C[3](C[3]C[3]HH)2(CNN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(NC[6a])(NC)	C[3](C[3]C[3]HH)2(CNN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(NC[6a])(NC)	120.7417	1.383	4	120.7417	1.912	4	120.7417	1.912	4	120.4445	1.460	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:2:3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:Se-2:C-3:	C[3](C[3]C[3]HH)2(CSeC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(SeC[6a])(CHS)	C[3](C[3]C[3]HH)2(CSeC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(SeC[6a])(CHS)	121.4955	2.429	2	121.4955	5.900	2	121.4955	5.900	2	121.4955	5.900	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	C(C[3]C[3,5]C[3]H)(CHH)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2{1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(CHH)(H)	120.9703	0.136	3	120.9703	0.019	3	120.9703	0.019	3	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	C(C[3]C[3]2F)(NCH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	C(C[3]C[3]2F)(NCH)(O)	120.6405	0.964	2	120.6405	0.929	2	121.2153	1.456	3	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	C(C[3]C[3]2F)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	C(C[3]C[3]2F)(NC[6a]H)(O)	122.3650	0.000	1	122.3650	0.000	1	121.2153	1.456	3	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C(C[3]C[3]2F)(NCH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C(C[3]C[3]2F)(NCH)(O)	120.6375	0.238	2	120.6375	0.057	2	120.1317	0.796	3	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C(C[3]C[3]2F)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C(C[3]C[3]2F)(NC[6a]H)(O)	119.1200	0.000	1	119.1200	0.000	1	120.1317	0.796	3	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)2	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)2	C(C[3]C[3]2H)(NCH)(O)	119.1940	0.157	2	119.1940	0.025	2	119.1940	0.025	2	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)2	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)2	C(C[3]C[3]2H)(NCH)(O)	119.4975	0.319	2	119.4975	0.102	2	120.1863	1.023	4	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	C(C[3]C[3]2H)(NC[6a]H)(O)	121.6060	0.000	1	121.6060	0.000	1	120.1863	1.023	4	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	C(C[3]C[3]2H)(NC[6a]H)(O)	120.1440	0.000	1	120.1440	0.000	1	120.1863	1.023	4	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(CHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(CHH)(H)	122.0990	0.018	2	122.0990	0.000	2	119.1874	2.701	20	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(CCH)(H)	118.4850	0.000	2	118.4850	0.000	2	119.1874	2.701	20	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(CC[6a]H)(H)	120.4967	1.639	3	120.4967	2.687	3	119.1874	2.701	20	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	C(C[3]C[3]2H)(CCH)(H)	118.4280	0.000	1	118.4280	0.000	1	119.1874	2.701	20	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]HH)2(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CCC)(H)	117.7030	0.488	2	117.7030	0.238	2	119.1874	2.701	20	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]HH)2(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CCH)(H)	119.2720	0.778	2	119.2720	0.605	2	119.1874	2.701	20	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]HH)2(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CCN)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CCN)(H)	119.5110	1.567	2	119.5110	2.455	2	119.1874	2.701	20	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]HH)2(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC[6a]B)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC[6a]B)(H)	118.5475	1.174	4	118.5475	1.379	4	119.1874	2.701	20	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H){1|C<3>,1|N<2>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	C(C[3]C[3]2H)(CC[6a]H)(H)	116.2600	0.000	1	116.2600	0.000	1	119.1874	2.701	20	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(CC[6a]H)(H)	119.2400	0.000	1	119.2400	0.000	1	119.1874	2.701	20	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:O-1:	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CCH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CCH)(O)	117.9075	2.961	2	117.9075	8.765	2	117.9075	8.765	2	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[5]-3:H-1:	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(C[5]C[5]2)(H)	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(C[5]C[5]2)(H)	119.2085	1.080	2	119.2085	1.166	2	119.2085	1.166	2	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(NCH)(O)	120.6220	0.000	1	120.6220	0.000	1	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(NC[6a]H)(O)	119.0940	0.000	1	119.0940	0.000	1	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(NCH)(O)	118.8265	0.788	2	118.8265	0.622	2	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	C(C[3]C[3]2H)(NCH)(O)	117.6150	0.325	2	117.6150	0.106	2	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C(C[3]C[3]2H)(NCH)(O)	120.6390	0.496	2	120.6390	0.246	2	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)2(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(NCH)(O)	117.8055	0.764	4	117.8055	0.583	4	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)2(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(NC[5]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(NC[5]H)(O)	117.3985	1.798	2	117.3985	3.233	2	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)2(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(NC[5a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(NC[5a]H)(O)	117.3875	0.624	2	117.3875	0.390	2	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)2(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(NC[6a]C)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(NC[6a]C)(O)	116.4187	1.648	6	116.4187	2.717	6	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)2(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(NC[6a]H)(O)	117.2882	1.510	10	117.2882	2.279	10	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(NHH)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(NHH)(O)	119.2400	0.000	1	119.2400	0.000	1	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	C(C[3]C[3]2H)(NCC)(O)	115.7430	0.000	1	115.7430	0.000	1	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(NC[6a]H)(O)	117.7870	0.164	2	117.7870	0.027	2	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(NHH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(NHH)(O)	118.2460	0.000	1	118.2460	0.000	1	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	C(C[3]C[3]2H)(NCH)(O)	118.2560	0.000	2	118.2560	0.000	2	117.7277	2.364	39	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(N[5]C[5]2)(O)	117.8910	0.543	3	117.8910	0.295	3	116.9764	1.935	5	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(N[5]C[5]2)(O)	115.6045	0.937	2	115.6045	0.878	2	116.9764	1.935	5	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[6]-3:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C(C[3]C[3]2H)(N[6]C[6]2)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C(C[3]C[3]2H)(N[6]C[6]2)(O)	115.5980	0.000	2	115.5980	0.000	2	116.7312	0.901	6	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[6]-3:O-1:	C[3](C[3]C[3]HH)2(CN[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(N[6]C[6]2)(O)	C[3](C[3]C[3]HH)2(CN[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(N[6]C[6]2)(O)	117.2977	0.467	4	117.2977	0.218	4	116.7312	0.901	6	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	C[3](C[3]C[3]CH)2(H)(I)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	C[3](C[3]C[3]CH)2(H)(I)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	122.0390	0.000	1	122.0390	0.000	1	122.0390	0.000	1	118.4750	3.472	90	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:O-2:	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CCS)(OC)	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CCS)(OC)	120.3595	0.325	2	120.3595	0.105	2	120.1962	0.742	6	120.7143	1.169	9	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:O-2:	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC[6]C)(OC)	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC[6]C)(OC)	120.1145	1.084	4	120.1145	1.175	4	120.1962	0.742	6	120.7143	1.169	9	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:S-2:	C[3](C[3]C[3]HH)2(CCS)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC[6a]H)(SC[5a])	C[3](C[3]C[3]HH)2(CCS)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC[6a]H)(SC[5a])	121.9880	0.683	2	121.9880	0.467	2	121.9880	0.467	2	120.7143	1.169	9	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6]-3:O-2:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(C[6]C[6]2)(OC)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(C[6]C[6]2)(OC)	121.2760	0.000	1	121.2760	0.000	1	121.2760	0.000	1	120.7143	1.169	9	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(CCH)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(CCH)(COO)	123.7850	0.567	2	123.7850	0.322	2	123.7850	0.322	2	123.7850	0.322	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C-4:C[3]-4:O-1:	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	117.9825	0.152	2	117.9825	0.023	2	118.1183	0.723	4	117.7861	3.745	30	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C-4:C[3]-4:O-1:	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	118.2540	1.440	2	118.2540	2.073	2	118.1183	0.723	4	117.7861	3.745	30	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(CCHH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(CCHH)(O)	124.2040	0.000	1	124.2040	0.000	1	118.4270	5.502	15	117.7861	3.745	30	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(CC[6]HH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(CC[6]HH)(O)	120.5685	1.097	2	120.5685	1.203	2	118.4270	5.502	15	117.7861	3.745	30	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CCHS)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CCHS)(O)	117.6315	0.148	2	117.6315	0.022	2	118.4270	5.502	15	117.7861	3.745	30	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC[6]HH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC[6]HH)(O)	116.5380	0.301	2	116.5380	0.091	2	118.4270	5.502	15	117.7861	3.745	30	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC[6a]CH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC[6a]CH)(O)	117.1868	0.779	4	117.1868	0.607	4	118.4270	5.502	15	117.7861	3.745	30	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC[6a]HP)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(CC[6a]HP)(O)	116.4495	0.203	2	116.4495	0.041	2	118.4270	5.502	15	117.7861	3.745	30	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(CC[6a]HH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(CC[6a]HH)(O)	120.5395	0.078	2	120.5395	0.006	2	118.4270	5.502	15	117.7861	3.745	30	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6]-4:O-1:	C[3](C[3]C[3]HH)2(CC[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(C[6]C[6]2C)(O)	C[3](C[3]C[3]HH)2(CC[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)(C[6]C[6]2C)(O)	116.0520	0.642	2	116.0520	0.412	2	116.0520	0.412	2	117.7861	3.745	30	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[4]-4:C[3]-4:O-1:	C[3](C[3]C[3]HH)2(CC[4]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[4]C[4,5]N[4]C)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[4]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[4]C[4,5]N[4]C)(C[3]C[3]2H)(O)	116.0495	0.373	2	116.0495	0.139	2	116.9856	1.788	5	117.7861	3.745	30	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[4]-4:C[3]-4:O-1:	C[3](C[3]C[3]HH)2(CC[4]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[4]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	117.6097	1.430	3	117.6097	2.046	3	116.9856	1.788	5	117.7861	3.745	30	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:O-1:	C[3](C[3]C[3]HH)2(CC[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	116.9180	1.000	4	116.9180	0.999	4	116.9180	0.999	4	117.7861	3.745	30	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:N-2:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(CH3)(NN)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	C[3](C[3]C[3]CH)2(H)2	C(C[3]C[3]2H)(CH3)(NN)	123.7770	0.000	1	123.7770	0.000	1	122.9340	1.421	2	122.9340	1.421	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:N-2:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C(C[3]C[3]2H)(CH3)(NO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C(C[3]C[3]2H)(CH3)(NO)	122.0910	0.000	1	122.0910	0.000	1	122.9340	1.421	2	122.9340	1.421	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-3:	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)2(C[5]C[5]2)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C(C[3]C[3]2H)2(C[5]C[5]2)	121.6253	3.211	16	121.6253	10.308	16	121.6253	10.308	16	121.6253	10.308	16	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H)	C(C[3]C[3]2H)(OC[6a])(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H)	C(C[3]C[3]2H)(OC[6a])(O)	118.1330	0.000	1	118.1330	0.000	1	118.1330	0.000	1	118.7510	0.764	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:N-2:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H)	C(C[3]C[3]2H)(NC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H){2|C<3>}	C(C[3]C[3]2H)(NC)(O)	119.3690	0.000	1	119.3690	0.000	1	119.3690	0.000	1	118.7510	0.764	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H){2|C<3>}	C(C[3]C[3]2H)(CC[6a]H)(H)	119.1045	1.165	2	119.1045	1.356	2	119.1045	1.356	2	118.5448	1.540	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	117.4070	0.000	1	117.4070	0.000	1	117.3925	0.000	2	118.5448	1.540	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H){2|C<3>}	C(C[3]C[3]2H)(NCH)(O)	117.3780	0.000	1	117.3780	0.000	1	117.3925	0.000	2	118.5448	1.540	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	C(C[3]C[3]2H)(CCH)(H)	120.2240	0.000	1	120.2240	0.000	1	120.2240	0.000	1	118.5448	1.540	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	118.0510	0.000	1	118.0510	0.000	1	118.0510	0.000	1	118.5448	1.540	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:2:2:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2{2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	117.3703	1.482	3	117.3703	2.196	3	117.3703	2.196	3	117.3703	2.196	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:2:2:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2{2|C<3>}	C(C[3]C[3]2H)(OC)(O)	117.8190	0.516	2	117.8190	0.266	2	117.8190	0.266	2	117.8190	0.266	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:2:2:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2{2|C<3>}	C(C[3]C[3]2H)(CCH)(H)	117.1280	0.000	1	117.1280	0.000	1	117.1280	0.000	1	117.1280	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	3:3:4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5a]-3:C[5a]-3:C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	124.4038	2.087	20	124.4038	4.356	20	124.4038	4.356	20	124.4038	4.356	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C(C[6a]C[6a]N[6a])(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C(C[6a]C[6a]N[6a])(C[3]C[3]2H)(O)	118.0070	1.242	2	118.0070	1.542	2	118.9441	4.832	18	118.9441	4.832	18	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	118.9995	2.243	12	118.9995	5.031	12	118.9441	4.832	18	118.9441	4.832	18	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	118.3985	4.092	2	118.3985	16.745	2	118.9441	4.832	18	118.9441	4.832	18	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	120.0940	1.867	2	120.0940	3.485	2	118.9441	4.832	18	118.9441	4.832	18	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	3:4:3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	N[5a]-3:C[3]-4:C-3:	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	122.9660	0.000	1	122.9660	0.000	1	122.9660	0.000	1	122.9660	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:H-1:O-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C(C[3]C[3,6]C[3]H)(H)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H){2|C<3>,2|C<4>,2|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){2|C<3>,2|C<4>,2|H<1>,2|O<1>}	C(C[3]C[3,6]C[3]H)(H)(O)	115.0770	0.000	1	115.0770	0.000	1	115.0770	0.000	1	120.6798	9.049	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:H-1:O-1:	C[3](C[3]C[3]CH)2(CHO)(H)	C[3](C[3]C[3]CH)2(COO)(H)	C(C[3]C[3]2H)(H)(O)	C[3](C[3]C[3]CH)2(CHO)(H)	C[3](C[3]C[3]CH)2(COO)(H)	C(C[3]C[3]2H)(H)(O)	117.7590	0.453	2	117.7590	0.205	2	117.7590	0.205	2	120.6798	9.049	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-1:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(O)2	122.0883	1.544	6	122.0883	2.383	6	122.0883	2.383	6	120.6798	9.049	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:H-1:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(N[5]C[5]2)(H)	C(C[3]C[3]2H)(H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H){1|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(N[5]C[5]2)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C(C[3]C[3]2H)(H)(O)	123.6730	0.000	1	123.6730	0.000	1	123.6730	0.000	1	120.6798	9.049	10	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:2:1:	B[3]-4:C[3]-4:C-3:H-1:	B[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H)	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H)	C(C[3]B[3]C[3]H)(OC)(O)	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H){2|N<3>}	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H){2|N<3>}	C(C[3]B[3]C[3]H)(OC)(O)	116.8937	1.092	8	116.8937	1.193	8	116.8937	1.193	8	120.8015	16.349	46	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H){1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	119.4455	2.276	2	119.4455	5.181	2	119.4455	5.181	2	120.8015	16.349	46	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3,6]-4:C[3]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H){1|H<1>,5|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){3|H<1>,5|C<3>}	C(C[3]C[3,6]C[3]H)(OC)(O)	122.3080	1.496	2	122.3080	2.239	2	122.3080	2.239	2	120.8015	16.349	46	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H){2|H<1>,4|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){4|C<3>,4|H<1>}	C(C[3]C[3,6]C[3]H)(OC)(O)	120.5760	0.000	1	120.5760	0.000	1	120.5760	0.000	1	120.8015	16.349	46	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(OC)(O)	118.7495	2.079	6	118.7495	4.321	6	121.9851	16.126	32	120.8015	16.349	46	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C(C[3]C[3]2H)(OC)(O)	123.9787	3.083	18	123.9787	9.505	18	121.9851	16.126	32	120.8015	16.349	46	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C(C[3]C[3]2H)(OC[5,6])(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C(C[3]C[3]2H)(OC[5,6])(O)	127.0855	1.446	2	127.0855	2.091	2	121.9851	16.126	32	120.8015	16.349	46	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C(C[3]C[3]2H)(OH)(O)	117.7085	1.754	2	117.7085	3.078	2	121.9851	16.126	32	120.8015	16.349	46	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)2(COO)(H)	C[3](C[3]C[3]CH)2(CHO)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)2(COO)(H)	C[3](C[3]C[3]CH)2(CHO)(H)	C(C[3]C[3]2H)(OC)(O)	116.6870	0.955	2	116.6870	0.911	2	121.9851	16.126	32	120.8015	16.349	46	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(OC)(O)	116.9530	0.000	1	116.9530	0.000	1	121.9851	16.126	32	120.8015	16.349	46	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C(C[3]C[3]2H)(OC)(O)	119.4950	0.000	1	119.4950	0.000	1	121.9851	16.126	32	120.8015	16.349	46	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H){2|C<3>,2|O<1>}	C(C[3]C[3]2H)(OC)(O)	114.1110	0.000	1	114.1110	0.000	1	114.1110	0.000	1	120.8015	16.349	46	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C-3:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C(C[3]C[3,5]C[3]H)(COO)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H){1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(COO)(O)	120.7710	1.049	2	120.7710	1.101	2	120.7710	1.101	2	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|O<1>,1|S<4>,4|C<3>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|O<1>,1|S<4>,2|H<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	119.6230	0.000	1	119.6230	0.000	1	120.8015	1.727	4	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	121.1943	1.290	3	121.1943	1.665	3	120.8015	1.727	4	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C(C[3]C[3,5]C[3]H)(NHN)(O)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H){2|O<1>,4|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(NHN)(O)	121.6850	0.000	1	121.6850	0.000	1	121.6850	0.000	1	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C(C[3]C[3,6]C[3]H)(CHH)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H){2|C<3>,2|O<1>,2|O<2>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){2|C<3>,2|H<1>,2|O<1>,2|O<2>}	C(C[3]C[3,6]C[3]H)(CHH)(H)	122.0540	0.000	1	122.0540	0.000	1	122.0540	0.000	1	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){4|C<3>,4|H<1>}	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)	120.4690	0.000	1	120.4690	0.000	1	120.4690	0.000	1	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C(C[3]C[3,6]C[3]H)(NCC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H){2|H<1>,4|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){4|C<3>,4|H<1>}	C(C[3]C[3,6]C[3]H)(NCC)(O)	121.9600	0.000	1	121.9600	0.000	1	121.9600	0.000	1	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:Cl-1:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C-3:Cl-1:	C[3](C[3]C[6a]C[3]H)2(CClC)(Cl)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(C[6a]C[6a]2)(H)	C(C[3]C[3]2Cl)(CCC)(Cl)	C[3](C[3]C[6a]C[3]H)2(CClC)(Cl){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	C(C[3]C[3]2Cl)(CCC)(Cl)	122.4740	3.359	2	122.4740	11.281	2	122.4740	11.281	2	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C(C[3]C[3]2H)(CClC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C(C[3]C[3]2H)(CClC)(H)	121.6802	0.922	6	121.6802	0.851	6	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	C(C[3]C[3]2H)(CClC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	C(C[3]C[3]2H)(CClC)(H)	123.7325	0.667	2	123.7325	0.445	2	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(CCC)(H)	119.4434	1.242	7	119.4434	1.541	7	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(CCF)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(CCF)(H)	119.0100	0.000	1	119.0100	0.000	1	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(CCH)(H)	121.1210	0.000	1	121.1210	0.000	1	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(CCl2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(CCl2)(H)	120.4155	0.006	2	120.4155	0.000	2	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(CClC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(CClC)(H)	122.6880	0.000	1	122.6880	0.000	1	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[3]C[3]2H)(CB[5]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[3]C[3]2H)(CB[5]C)(H)	121.8460	0.708	6	121.8460	0.501	6	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	122.0318	0.455	36	122.0318	0.207	36	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[3]C[3]2H)(CC[6a]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[3]C[3]2H)(CC[6a]C)(H)	122.3938	0.664	32	122.3938	0.441	32	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	C(C[3]C[3]2H)(CCH)(H)	122.0455	0.148	2	122.0455	0.022	2	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H){1|H<1>,2|C<4>}	C(C[3]C[3]2H)(CCH)(H)	120.7305	0.134	2	120.7305	0.018	2	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(CCH)(H)	120.4630	0.000	1	120.4630	0.000	1	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C(C[3]C[3]2H)(CC[6a]H)(H)	119.5870	0.000	1	119.5870	0.000	1	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C(C[3]C[3]2H)(CC[6a]H)(H)	119.7570	0.000	1	119.7570	0.000	1	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C(C[3]C[3]2H)(CSiH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C(C[3]C[3]2H)(CSiH)(H)	122.7790	0.000	1	122.7790	0.000	1	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	C(C[3]C[3]2H)(CSiH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	C(C[3]C[3]2H)(CSiH)(H)	125.0430	0.000	1	125.0430	0.000	1	121.8573	1.317	103	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C(C[3]C[3]2H)(COO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C(C[3]C[3]2H)(COO)(O)	121.6990	0.000	1	121.6990	0.000	1	121.6990	0.000	1	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(NC[5a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(NC[5a]H)(O)	122.9190	0.000	1	122.9190	0.000	1	121.2940	1.404	6	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	120.9690	0.981	5	120.9690	0.963	5	121.2940	1.404	6	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	121.3855	0.276	2	121.3855	0.076	2	121.3855	0.076	2	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	C(C[3]C[3]2H)(NCH)(O)	117.3940	0.246	2	117.3940	0.061	2	117.3940	0.061	2	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:N[6]-3:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	C(C[3]C[3]2H)(N[6]C[6]2)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	C(C[3]C[3]2H)(N[6]C[6]2)(O)	115.1760	0.000	2	115.1760	0.000	2	115.1760	0.000	2	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H){2|C<4>,4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H){2|C<4>,4|C<3>,4|H<1>}	C(C[3]C[3]2H)(CC[6a]H)(H)	118.8280	0.000	1	118.8280	0.000	1	118.8280	0.000	1	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:P[3]-4:C-3:H-1:	C[3]-4:P[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	C(C[3]C[3]P[3]H)(CCH)(H)	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	C(C[3]C[3]P[3]H)(CCH)(H)	124.5470	1.047	2	124.5470	1.095	2	124.5470	1.095	2	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	Si[3,5]-4:C[3]-4:C-3:H-1:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H)	C(C[3]Si[3,5]C[3]H)(CC[6]H)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H){4|Si<4>,2|C<4>}	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H){4|Si<4>,2|C<4>}	C(C[3]Si[3,5]C[3]H)(CC[6]H)(H)	122.2140	0.000	1	122.2140	0.000	1	122.2140	0.000	1	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:3:1:	Si[3,5]-4:C[3]-4:C-3:H-1:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6]-3:H-1:	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H)	C(C[3]Si[3,5]C[3]H)(C[6]C[6]2)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H){4|Si<4>,2|C<4>}	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H){4|Si<4>,2|C<4>}	C(C[3]Si[3,5]C[3]H)(C[6]C[6]2)(H)	125.1120	0.000	1	125.1120	0.000	1	125.1120	0.000	1	121.6526	2.500	133	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C(C[3]C[3]2H)(CC3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C(C[3]C[3]2H)(CC3)(O)	117.4960	0.000	1	117.4960	0.000	1	118.2415	1.112	2	118.2415	1.112	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C(C[3]C[3]2H)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C(C[3]C[3]2H)(CH3)(O)	118.9870	0.000	1	118.9870	0.000	1	118.2415	1.112	2	118.2415	1.112	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:2:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	115.1710	0.000	1	115.1710	0.000	1	115.1710	0.000	1	115.1710	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:3:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[5a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	120.2253	0.841	4	120.2253	0.708	4	120.2253	0.708	4	119.7638	1.595	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:3:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	117.9180	0.000	1	117.9180	0.000	1	117.9180	0.000	1	119.7638	1.595	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:3:	4:2:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2{1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	121.1390	0.000	1	121.1390	0.000	1	121.1390	0.000	1	120.0653	8.792	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:3:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:C-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NNiC)(COO)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NNiC)(COO)	C(C[3]C[3]2H)(OC)(O)	116.7130	0.000	1	116.7130	0.000	1	116.7130	0.000	1	120.0653	8.792	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:3:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:N-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NC[5]C)2	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NC[5]C)2	C(C[3]C[3]2H)(OC)(O)	122.3440	0.000	1	122.3440	0.000	1	122.3440	0.000	1	120.0653	8.792	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	124.1925	1.173	2	124.1925	1.376	2	124.1925	1.376	2	121.2324	11.606	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C-3:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(COO)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	125.2430	0.000	1	125.2430	0.000	1	125.2430	0.000	1	121.2324	11.606	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	C(C[3]C[3]2H)(CHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	C(C[3]C[3]2H)(CHH)(H)	120.3220	0.034	2	120.3220	0.001	2	120.3220	0.001	2	121.2324	11.606	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	C(C[3]C[3]2H)(NC[6a]H)(O)	117.1775	0.330	2	117.1775	0.109	2	117.1775	0.109	2	121.2324	11.606	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	118.4565	1.535	2	118.4565	2.357	2	118.3115	3.693	14	118.5711	5.044	16	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	119.5520	0.000	1	119.5520	0.000	1	118.3115	3.693	14	118.5711	5.044	16	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	119.1510	0.000	1	119.1510	0.000	1	118.3115	3.693	14	118.5711	5.044	16	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	117.3528	1.600	4	117.3528	2.561	4	118.3115	3.693	14	118.5711	5.044	16	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	117.7465	1.100	2	117.7465	1.209	2	118.3115	3.693	14	118.5711	5.044	16	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	118.9603	3.081	4	118.9603	9.490	4	118.3115	3.693	14	118.5711	5.044	16	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	123.5590	0.000	1	123.5590	0.000	1	123.5590	0.000	1	118.5711	5.044	16	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:Si-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	117.2170	0.000	1	117.2170	0.000	1	117.2170	0.000	1	118.5711	5.044	16	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:H-1:O-1:	C[3](C[3]C[3]CH)2(CHO)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C(C[3]C[3]2H)(H)(O)	C[3](C[3]C[3]CH)2(CHO)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C(C[3]C[3]2H)(H)(O)	119.6760	0.765	2	119.6760	0.585	2	119.6760	0.585	2	119.6760	0.585	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CF3)(H)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CF3)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(OC)(O)	116.8650	0.000	1	116.8650	0.000	1	116.8650	0.000	1	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3,6]-4:C[3]-4:C-3:H-1:	C[3,6]-4:C[3]-4:S-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(SC[6a]OO)(H)	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H){2|C<4>,4|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(SC[6a]OO)(H){2|C<4>,4|H<1>}	C(C[3]C[3,6]C[3]H)(OC)(O)	121.7500	0.000	1	121.7500	0.000	1	121.7500	0.000	1	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	C(C[3]C[3]2F)(OH)(O)	120.3140	0.000	1	120.3140	0.000	1	120.3140	0.000	1	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(C[3]C[3]2H)(OC[5])(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(C[3]C[3]2H)(OC[5])(O)	120.9950	1.431	2	120.9950	2.048	2	119.1308	5.263	19	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[3]2H)(OC)(O)	120.3220	0.055	2	120.3220	0.003	2	119.1308	5.263	19	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	C(C[3]C[3]2H)(OC)(O)	120.0840	0.000	1	120.0840	0.000	1	119.1308	5.263	19	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	C(C[3]C[3]2H)(OC)(O)	121.9593	1.336	3	121.9593	1.785	3	119.1308	5.263	19	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[3]C[3]2H)(OC)(O)	117.1070	0.000	1	117.1070	0.000	1	119.1308	5.263	19	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	C(C[3]C[3]2H)(OC)(O)	116.3450	0.000	1	116.3450	0.000	1	119.1308	5.263	19	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	C(C[3]C[3]2H)(OH)(O)	121.2900	0.000	1	121.2900	0.000	1	119.1308	5.263	19	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	C(C[3]C[3]2H)(OC)(O)	116.0560	0.000	1	116.0560	0.000	1	119.1308	5.263	19	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	C(C[3]C[3]2H)(OC)(O)	118.7320	0.000	1	118.7320	0.000	1	119.1308	5.263	19	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)2(COO)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)2(COO)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C(C[3]C[3]2H)(OC)(O)	118.1565	0.175	2	118.1565	0.031	2	119.1308	5.263	19	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C(C[3]C[3]2H)(OC)(O)	119.8250	0.000	1	119.8250	0.000	1	119.1308	5.263	19	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C(C[3]C[3]2H)(OH)(O)	116.4270	1.901	2	116.4270	3.613	2	119.1308	5.263	19	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H){2|C<3>}	C(C[3]C[3]2H)(OH)(O)	116.3680	0.000	1	116.3680	0.000	1	119.1308	5.263	19	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(C[3]C[3]2H)(OH)(O)	123.1273	1.822	4	123.1273	3.318	4	123.1273	3.318	4	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C(C[3]C[3]2H)(OC)(O)	123.1120	0.000	1	123.1120	0.000	1	123.1120	0.000	1	119.9273	6.950	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:O-1:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CHHN)(H)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H){1|C<4>,1|O<1>,2|N<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CHHN)(H){1|C<4>,1|O<1>,2|N<3>}	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	120.1220	0.000	1	120.1220	0.000	1	120.1220	0.000	1	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CH3)(H)	C(C[3]C[3,5]C[3]H)(NCH)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CH3)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]H)(NCH)(O)	119.7995	1.920	2	119.7995	3.686	2	119.7995	3.686	2	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[3]2H)(CCC)(H)	118.9398	0.699	8	118.9398	0.488	8	119.8720	2.905	15	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[3]2H)(CC[6]C)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[3]2H)(CC[6]C)(H)	123.5250	0.000	1	123.5250	0.000	1	119.8720	2.905	15	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	121.5980	0.000	1	121.5980	0.000	1	119.8720	2.905	15	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	118.3280	0.386	2	118.3280	0.149	2	119.8720	2.905	15	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[3]C[3]2H)(CCH)(H)	121.4310	0.000	2	121.4310	0.000	2	119.8720	2.905	15	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C(C[3]C[3]2H)(CCC)(H)	121.9210	0.000	1	121.9210	0.000	1	119.8720	2.905	15	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C(C[3]C[3]2H)(NCH)(O)	124.7050	0.492	2	124.7050	0.242	2	123.5213	4.324	3	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	121.1540	0.000	1	121.1540	0.000	1	123.5213	4.324	3	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	118.9245	3.740	2	118.9245	13.987	2	119.0923	8.659	4	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	116.8230	0.000	1	116.8230	0.000	1	119.0923	8.659	4	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	121.6970	0.000	1	121.6970	0.000	1	119.0923	8.659	4	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[4]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[4]C[4,6,6]C[4]H)(C[3]C[3]CH)2(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H){1|H<1>,2|C<4>}	C[3](C[4]C[4,6,6]C[4]H)(C[3]C[3]CH)2(H){2|H<1>,3|C<4>}	C(C[3]C[3]2H)(CCH)(H)	124.1515	1.483	2	124.1515	2.199	2	124.1515	2.199	2	120.4829	5.777	27	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:3:2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-3:O-2:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(C[3]C[3]2H)(CCH)(OC)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C(C[3]C[3]2H)(CCH)(OC)	123.7690	0.000	1	123.7690	0.000	1	123.7690	0.000	1	123.7690	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[3]C[3]2H)(CCHH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[3]C[3]2H)(CCHH)(O)	110.6520	0.000	1	110.6520	0.000	1	114.8790	13.492	3	115.9718	9.138	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[3]C[3]2H)(CC[6]HH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[3]C[3]2H)(CC[6]HH)(O)	116.9925	0.428	2	116.9925	0.183	2	114.8790	13.492	3	115.9718	9.138	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[5]-4:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	117.0590	0.000	1	117.0590	0.000	1	117.0590	0.000	1	115.9718	9.138	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H)	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H){2|C<3>}	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	118.1630	0.000	1	118.1630	0.000	1	118.1630	0.000	1	115.9718	9.138	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:1:	4:4:2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C-4:N-2:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[3]C[3]2H)(CH3)(NN)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C(C[3]C[3]2H)(CH3)(NN)	119.3290	0.000	1	119.3290	0.000	1	119.3290	0.000	1	119.3290	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:2:	3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(CC)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(CC)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	117.2200	0.000	1	117.2200	0.000	1	117.2200	0.000	1	117.2200	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:2:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	C(C[3]C[3]2H)(OC)(O)	119.6590	0.000	1	119.6590	0.000	1	118.7085	1.807	2	118.7085	1.807	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:2:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	C(C[3]C[3]2H)(OC)(O)	117.7580	0.000	1	117.7580	0.000	1	118.7085	1.807	2	118.7085	1.807	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:3:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:N-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	C(C[3]C[3]2H)(OC)(O)	121.7350	0.000	1	121.7350	0.000	1	121.7350	0.000	1	121.7350	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:3:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH)	C(C[3]C[3]2H)(CC[6a]2)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H){4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH){4|C<3>}	C(C[3]C[3]2H)(CC[6a]2)(H)	122.6630	0.000	1	122.6630	0.000	1	122.6630	0.000	1	120.1640	12.490	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:3:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO)	C(C[3]C[3]2H)(COO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO){2|C<3>}	C(C[3]C[3]2H)(COO)(O)	117.6650	0.000	1	117.6650	0.000	1	117.6650	0.000	1	120.1640	12.490	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	3:3:4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[5a]-3:C[5a]-3:C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	124.7565	1.446	20	124.7565	2.091	20	124.7565	2.091	20	124.7565	2.091	20	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:O-1:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(O)2	121.3378	1.535	6	121.3378	2.357	6	121.3378	2.357	6	121.3378	2.357	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C(C[3]C[3]2H)(OC[5])(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C(C[3]C[3]2H)(OC[5])(O)	127.4715	0.177	2	127.4715	0.032	2	122.7207	5.715	42	122.7127	5.582	43	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(OC)(O)	122.2329	1.977	29	122.2329	3.907	29	122.7207	5.715	42	122.7127	5.582	43	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(OC[5,6])(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(OC[5,6])(O)	124.7170	3.858	2	124.7170	14.884	2	122.7207	5.715	42	122.7127	5.582	43	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	C(C[3]C[3]2H)(OC)(O)	121.6430	0.000	1	121.6430	0.000	1	122.7207	5.715	42	122.7127	5.582	43	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)2(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)2	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)2(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)2	C(C[3]C[3]2H)(OC)(O)	122.7675	0.844	2	122.7675	0.712	2	122.7207	5.715	42	122.7127	5.582	43	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CC)2(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)2	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]CC)2(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)2	C(C[3]C[3]2H)(OH)(O)	126.8950	1.071	2	126.8950	1.146	2	122.7207	5.715	42	122.7127	5.582	43	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	C(C[3]C[3]2H)(OH)(O)	121.0427	0.533	4	121.0427	0.284	4	122.7207	5.715	42	122.7127	5.582	43	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:Si-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	C(C[3]C[3]2H)(OC)(O)	122.3770	0.000	1	122.3770	0.000	1	122.3770	0.000	1	122.7127	5.582	43	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(CCC)(H)	122.6270	1.177	15	122.6270	1.384	15	122.1930	1.228	29	122.3708	2.377	41	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(CCF)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(CCF)(H)	121.3720	0.000	1	121.3720	0.000	1	122.1930	1.228	29	122.3708	2.377	41	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(CCH)(H)	122.3860	0.000	1	122.3860	0.000	1	122.1930	1.228	29	122.3708	2.377	41	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(CC[6]C)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(CC[6]C)(H)	120.2360	0.000	1	120.2360	0.000	1	122.1930	1.228	29	122.3708	2.377	41	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(CCl2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(CCl2)(H)	121.5490	0.040	2	121.5490	0.002	2	122.1930	1.228	29	122.3708	2.377	41	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(CClC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(CClC)(H)	121.9000	0.868	9	121.9000	0.753	9	122.1930	1.228	29	122.3708	2.377	41	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(NCH)(O)	123.9095	0.682	2	123.9095	0.466	2	122.5852	1.012	9	122.3708	2.377	41	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(NC[5a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(NC[5a]H)(O)	121.4110	0.000	1	121.4110	0.000	1	122.5852	1.012	9	122.3708	2.377	41	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(NC[6a]H)(O)	122.5558	0.494	5	122.5558	0.244	5	122.5852	1.012	9	122.3708	2.377	41	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	C(C[3]C[3]2H)(NCH)(O)	121.2580	0.000	1	121.2580	0.000	1	122.5852	1.012	9	122.3708	2.377	41	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(N[5]C[5]2)(O)	120.6695	1.257	2	120.6695	1.579	2	120.6695	1.579	2	122.3708	2.377	41	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:Si-4:C-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	C(C[3]C[3]2H)(CCH)(H)	128.9980	0.000	1	128.9980	0.000	1	128.9980	0.000	1	122.3708	2.377	41	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:3:2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C-3:O-2:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C(C[3]C[3]2H)(CCH)(OC)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C(C[3]C[3]2H)(CCH)(OC)	118.7930	0.000	1	118.7930	0.000	1	118.7930	0.000	1	118.7930	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2	C(C[3]C[3]2H)2(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2{2|C<3>}	C(C[3]C[3]2H)2(O)	121.0867	0.743	4	121.0867	0.552	4	121.0867	0.552	4	121.6124	1.795	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:1:	4:4:4:4:	4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[5]-4:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	C[3](C[3]C[3]CH)2(CH3)2	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	123.7150	0.000	1	123.7150	0.000	1	123.7150	0.000	1	121.6124	1.795	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	3:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	114.0050	0.000	1	114.0050	0.000	1	114.0050	0.000	1	114.0050	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	116.3590	0.000	1	116.3590	0.000	1	116.4210	0.298	4	116.4210	0.298	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	117.1870	0.000	1	117.1870	0.000	1	116.4210	0.298	4	116.4210	0.298	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|F<1>}	C(C[3]C[3]2C)(OC)(O)	116.2350	0.000	1	116.2350	0.000	1	116.4210	0.298	4	116.4210	0.298	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HS)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HS)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	115.9030	0.000	1	115.9030	0.000	1	116.4210	0.298	4	116.4210	0.298	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(NHH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(NHH)(O)	116.8280	0.000	1	116.8280	0.000	1	116.8280	0.000	1	115.5945	3.043	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|Br<1>,1|H<1>,2|C<3>}	C(C[3]C[3]2C)(N[5]C[5]2)(O)	114.3610	0.000	1	114.3610	0.000	1	114.3610	0.000	1	115.5945	3.043	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	3:4:4:1:	4:4:1:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(CH3)(O)	112.8530	0.000	1	112.8530	0.000	1	112.8530	0.000	1	112.8530	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	116.7130	0.000	1	116.7130	0.000	1	116.7130	0.000	1	116.7130	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN){1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2{1|C<4>,1|H<1>,1|O<2>}	C(C[3]C[3]2C)(OC)(O)	116.0635	0.846	2	116.0635	0.716	2	116.2350	0.446	3	116.6278	0.885	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	116.5780	0.000	1	116.5780	0.000	1	116.2350	0.446	3	116.6278	0.885	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(COO)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C(C[3]C[3]2O)(OH)(O)	C[3](C[3]C[3]HH)2(COO)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C(C[3]C[3]2O)(OH)(O)	117.2170	1.220	2	117.2170	1.490	2	117.2170	1.490	2	116.6278	0.885	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)2(CNO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(NC[6a]H)(O)	116.1375	0.192	2	116.1375	0.037	2	116.4910	0.393	3	117.0038	2.241	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(NHH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(NHH)(O)	117.1980	0.000	1	117.1980	0.000	1	116.4910	0.393	3	117.0038	2.241	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(N[5]C[5]2)(O)	115.1580	0.000	1	115.1580	0.000	1	115.1580	0.000	1	117.0038	2.241	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)2(CNO)(ON)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C(C[3]C[3]2O)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(ON)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C(C[3]C[3]2O)(NCH)(O)	118.6960	0.706	2	118.6960	0.498	2	118.6960	0.498	2	117.0038	2.241	6	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(CH3)(O)	116.6060	0.000	1	116.6060	0.000	1	116.6060	0.000	1	116.6060	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:1:1:	4:4:3:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:P-4:C-3:	C[3](C[3]C[3]HH)2(CCP)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C(C[3]C[3]2O)(PC[6a]2O)(CC[6a]C)	C[3](C[3]C[3]HH)2(CCP)(OH)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C(C[3]C[3]2O)(PC[6a]2O)(CC[6a]C)	119.7585	0.153	2	119.7585	0.024	2	119.7585	0.024	2	119.7585	0.024	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:3:1:	4:2:1:	C[3]-4:C[3,6]-4:C-3:C-2:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(CN)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H)	C(C[3]C[3,6]C[3]C)(OC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(CN){2|C<3>,2|N<3>,2|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H){2|C<3>,2|H<1>,2|N<3>,2|O<1>}	C(C[3]C[3,6]C[3]C)(OC)(O)	119.9700	0.000	1	119.9700	0.000	1	119.9700	0.000	1	117.7800	9.592	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	115.5900	0.000	1	115.5900	0.000	1	115.5900	0.000	1	117.7800	9.592	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:3:2:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-2:	C[3,5]-4:C[3]-4:C-3:C-2:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN){2|C<3>,2|O<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN){2|C<3>,2|O<1>}	C(C[3]C[3,5]C[3]C)(OC)(O)	119.1585	1.175	4	119.1585	1.382	4	119.1585	1.382	4	119.1585	1.382	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:3:3:	4:2:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	118.7630	0.000	1	118.7630	0.000	1	118.7630	0.000	1	118.7630	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	122.0830	0.000	1	122.0830	0.000	1	122.0830	0.000	1	118.1843	11.728	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:2:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-2:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN)	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN){1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	116.2350	0.810	2	116.2350	0.657	2	116.2350	0.657	2	118.1843	11.728	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	117.9380	0.000	1	117.9380	0.000	1	117.2392	1.759	5	118.3223	4.594	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	117.8945	1.262	2	117.8945	1.593	2	117.2392	1.759	5	118.3223	4.594	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	116.2345	1.442	2	116.2345	2.079	2	117.2392	1.759	5	118.3223	4.594	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-3:N-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO)	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	C(C[6a]C[6a]2)(C[3]C[3]2N)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[3]C[3]2N)(O)	121.0300	0.000	2	121.0300	0.000	2	121.0300	0.000	2	118.3223	4.594	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2	C[3](C[5a]C[5a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	C[3](C[5a]C[5a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|N<2>,1|N<3>,2|C<3>}	C(C[3]C[3]2C)(OC)(O)	118.0250	4.347	2	118.0250	18.899	2	118.0250	18.899	2	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N-2:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(NN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(NN)(H)	120.3450	0.000	1	120.3450	0.000	1	120.3450	0.000	1	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	118.9060	5.391	2	118.9060	29.063	2	116.8806	3.468	50	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	116.5360	0.000	1	116.5360	0.000	1	116.8806	3.468	50	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,3|C<3>}	C(C[3]C[3]2C)(OC)(O)	116.4142	0.932	8	116.4142	0.869	8	116.8806	3.468	50	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	117.2830	0.748	6	117.2830	0.559	6	116.8806	3.468	50	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CS)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CS)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	117.2690	0.935	2	117.2690	0.874	2	116.8806	3.468	50	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	116.5215	1.464	2	116.5215	2.145	2	116.8806	3.468	50	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	113.4450	0.000	1	113.4450	0.000	1	116.8806	3.468	50	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	115.7150	1.521	8	115.7150	2.315	8	116.8806	3.468	50	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[3]C[3]2C)(OC)(O)	117.1561	1.845	12	117.1364	3.104	14	116.8806	3.468	50	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	117.0180	1.700	2	117.1364	3.104	14	116.8806	3.468	50	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HN)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2{2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HN)(H){1|H<1>,3|C<3>}	C(C[3]C[3]2C)(OC)(O)	116.9040	1.796	4	116.9040	3.224	4	116.8806	3.468	50	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HN)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HN)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	120.1990	2.352	2	120.1990	5.531	2	116.8806	3.468	50	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2	C[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	C[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[3]C[3]2C)(OC)(O)	115.8795	0.093	2	115.8795	0.009	2	115.8795	0.009	2	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:N-3:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH)	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)	C(C[3]C[3]2N)(OH)(O)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH){1|O<2>,3|C<3>}	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]C[3]H)(C[3]C[3]CN)(H){1|H<1>,4|C<3>}	C(C[3]C[3]2N)(OH)(O)	118.3730	0.000	1	118.3730	0.000	1	118.3730	0.000	1	116.9742	3.767	56	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(NC[6a]H)(O)	116.7858	0.846	8	116.7858	0.716	8	116.7858	0.716	8	116.4761	0.889	11	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:N-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH)	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2N)(NCH)(O)	115.9310	0.768	2	115.9310	0.590	2	115.9310	0.590	2	116.4761	0.889	11	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:N-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH)	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	C(C[3]C[3]2N)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2N)(N[5]C[5]2)(O)	115.0890	0.000	1	115.0890	0.000	1	115.0890	0.000	1	116.4761	0.889	11	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:1:	4:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H)	C(C[3]C[3]2C)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(CH3)(O)	120.5995	5.856	2	120.5995	34.287	2	120.5995	34.287	2	120.5995	34.287	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	3:4:4:4:	4:2:1:	C[3]-4:C[3]-4:C-3:N-3:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH)	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(CH3)	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	C(C[3]C[3]2N)(OC)(O)	118.5775	3.460	2	118.5775	11.971	2	118.5775	11.971	2	118.5775	11.971	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:3:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2{4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|H<1>,4|C<3>}	C(C[3]C[3]2C)(OC)(O)	118.3580	3.830	2	118.3580	14.667	2	118.3580	14.667	2	120.3770	19.562	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:3:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH)	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H)	C(C[3]C[3]2N)(OH)(O)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH){1|O<2>,3|C<3>}	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H){1|O<2>,2|H<1>,3|C<3>}	C(C[3]C[3]2N)(OH)(O)	124.4150	0.000	1	124.4150	0.000	1	124.4150	0.000	1	120.3770	19.562	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:3:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H)	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H){2|H<1>,4|C<3>}	C(C[3]C[3]2N)(NCH)(O)	117.1560	0.188	2	117.1560	0.035	2	117.1560	0.035	2	117.1560	0.035	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:3:4:2:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[6a]-3:C[3]-4:C-2:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(CN)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2{4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(CN){2|H<1>,4|C<3>}	C(C[3]C[3]2C)(OC)(O)	117.0510	3.811	2	117.0510	14.526	2	117.0510	14.526	2	117.0510	14.526	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	117.1375	0.164	4	117.1375	0.027	4	116.1041	2.243	12	116.7665	4.734	14	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	114.3640	2.664	2	114.3640	7.099	2	116.1041	2.243	12	116.7665	4.734	14	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	115.9275	2.388	2	115.9275	5.702	2	116.1041	2.243	12	116.7665	4.734	14	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	115.6615	0.400	2	115.6615	0.160	2	116.1041	2.243	12	116.7665	4.734	14	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	116.3965	0.827	2	116.3965	0.683	2	116.1041	2.243	12	116.7665	4.734	14	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2N)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2{2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2N)(O)	120.7410	0.000	2	120.7410	0.000	2	120.7410	0.000	2	116.7665	4.734	14	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	3:4:2:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C-2:	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(CC)	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2C)(CC)	118.3140	0.327	2	118.3140	0.107	2	118.3140	0.107	2	118.3140	0.107	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:1:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:H-1:O-1:	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(H)(O)	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(H)(O)	114.0860	0.952	2	114.0860	0.906	2	114.0860	0.906	2	114.0860	0.906	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3,4]-4:C[3]-4:C[6a]-3:C-3:	C[3]-4:C[3,4]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(C[6a]C[6a]2)(COO)	C[3](C[3]C[3,4]C[6a]C)(C[3,4]C[3]C[4]2)(H)2	C(C[3]C[3,4]C[6a]C[3])(OC)(O)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(C[6a]C[6a]2)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[3](C[3]C[3,4]C[6a]C)(C[3,4]C[3]C[4]2)(H)2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C(C[3]C[3,4]C[6a]C[3])(OC)(O)	117.5800	0.000	1	117.5800	0.000	1	117.5800	0.000	1	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CC)(H)2	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO){1|C<3>,1|N<2>,2|H<1>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CC)(H)2{1|C<3>,1|N<2>,2|H<1>}	C(C[3]C[3,5]C[3]C)(OC)(O)	114.4950	0.000	1	114.4950	0.000	1	116.7657	5.807	3	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2{1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]C)(OC)(O)	117.9010	1.970	2	117.9010	3.881	2	116.7657	5.807	3	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-2:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(NN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(NN)(H)	120.2040	0.000	1	120.2040	0.000	1	120.2040	0.000	1	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(CCO)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CCO)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OC)(O)	116.5085	0.982	2	116.5085	0.965	2	116.3867	4.549	69	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OC)(O)	117.1340	3.299	2	117.1340	10.886	2	116.3867	4.549	69	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OC)(O)	115.7229	1.379	14	115.7229	1.901	14	116.3867	4.549	69	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OC[5])(O)	C[3](C[3]C[3]HH)2(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OC[5])(O)	116.2230	2.203	8	116.2230	4.853	8	116.3867	4.549	69	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[3]HH)2(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OH)(O)	116.0427	1.744	14	116.0427	3.041	14	116.3867	4.549	69	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	119.8755	1.535	2	119.8755	2.357	2	116.3867	4.549	69	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	120.5185	2.620	2	120.5185	6.864	2	116.3867	4.549	69	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	116.1210	0.000	1	116.1210	0.000	1	116.3867	4.549	69	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	114.4403	1.149	8	114.4403	1.320	8	116.3867	4.549	69	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	117.5288	2.202	14	117.5288	4.848	14	116.3867	4.549	69	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	115.5285	0.098	2	115.5285	0.010	2	116.3867	4.549	69	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	C[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	C[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	C(C[3]C[3]2N)(OC)(O)	116.4620	0.000	1	116.4620	0.000	1	117.8120	7.462	4	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C(C[3]C[3]2N)(OC)(O)	118.7080	0.000	1	118.7080	0.000	1	117.8120	7.462	4	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CN)(H)2	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CN)(H)2{2|C<3>}	C(C[3]C[3]2N)(OC)(O)	118.0390	4.434	2	118.0390	19.656	2	117.8120	7.462	4	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:N-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NNiC)(COO)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C(C[3]C[3]2N)(ONi)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NNiC)(COO)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C(C[3]C[3]2N)(ONi)(O)	120.5520	0.000	1	120.5520	0.000	1	120.5520	0.000	1	116.5894	4.898	79	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:2:2:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-2:	C[3](C[3]C[3]HH)2(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OSn)(OC)	C[3](C[3]C[3]HH)2(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OSn)(OC)	116.6970	1.459	4	116.6970	2.128	4	116.6970	2.128	4	116.6970	2.128	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:O-1:	C[3](C[3]C[3]HH)2(CCO)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(CCH)(O)	C[3](C[3]C[3]HH)2(CCO)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(CCH)(O)	114.9270	0.631	2	114.9270	0.398	2	114.9270	0.398	2	116.4383	2.759	49	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)2(CCN)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CCN)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(NC[6a]H)(O)	111.8930	0.457	2	111.8930	0.209	2	115.7924	3.648	12	116.4383	2.759	49	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(NC[6a]H)(O)	115.7085	1.033	2	115.7085	1.067	2	115.7924	3.648	12	116.4383	2.759	49	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(NC[6a]H)(O)	116.7883	0.265	8	116.7883	0.070	8	115.7924	3.648	12	116.4383	2.759	49	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]HH)2(CCH)(NOO)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C(C[3]C[3]2N)(CC[6a]C)(H)	C[3](C[3]C[3]HH)2(CCH)(NOO)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C(C[3]C[3]2N)(CC[6a]C)(H)	121.5615	2.706	2	121.5615	7.323	2	121.5615	7.323	2	116.4383	2.759	49	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)2(CNO)(NCH)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(NCH)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C(C[3]C[3]2N)(NCH)(O)	116.5028	0.792	30	116.5028	0.628	30	116.5107	0.618	32	116.4383	2.759	49	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2{2|C<3>}	C(C[3]C[3]2N)(NCH)(O)	116.6300	0.959	2	116.6300	0.919	2	116.5107	0.618	32	116.4383	2.759	49	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	C(C[3]C[3]2N)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2{2|C<3>}	C(C[3]C[3]2N)(N[5]C[5]2)(O)	114.6500	0.000	1	114.6500	0.000	1	114.6500	0.000	1	116.4383	2.759	49	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:2:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:O-2:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CC)(H)2	C(C[3]C[3,5]C[3]C)(CHH)(OSi)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO){1|C<3>,1|N<2>,2|H<1>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CC)(H)2{1|C<3>,1|N<2>,2|H<1>}	C(C[3]C[3,5]C[3]C)(CHH)(OSi)	119.7560	0.000	1	119.7560	0.000	1	119.7560	0.000	1	119.7560	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:3:3:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C-3:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2	C(C[3]C[3,5]C[3]C)(C[6a]C[6a]2)(CCC)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2{1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]C)(C[6a]C[6a]2)(CCC)	120.4505	0.272	2	120.4505	0.074	2	120.4505	0.074	2	120.4505	0.074	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:O-1:	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)2(O)	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)2(O)	115.2200	1.721	2	115.2200	2.962	2	114.8413	1.580	4	114.8413	1.580	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:O-1:	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)2(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)2(O)	114.4625	1.097	2	114.4625	1.203	2	114.8413	1.580	4	114.8413	1.580	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:4:2:	C[3,5]-4:C[3]-4:C[6a]-3:C-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:Si-4:C-2:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CSiC)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2	C(C[3]C[3,5]C[6a]C[3])(SiC3)(CO)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CSiC){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2{1|N<3>,1|O<1>,4|C<3>}	C(C[3]C[3,5]C[6a]C[3])(SiC3)(CO)	117.3810	0.000	1	117.3810	0.000	1	117.3810	0.000	1	116.9123	1.199	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:1:1:	4:4:2:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:N-2:	C[3](C[3]C[3]HH)2(CCN)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(CH3)(NO)	C[3](C[3]C[3]HH)2(CCN)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(CH3)(NO)	116.6780	1.438	2	116.6780	2.069	2	116.6780	2.069	2	116.9123	1.199	3	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:2:2:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-2:C-2:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CN)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CN)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	116.4810	3.967	2	116.4810	15.736	2	116.4810	15.736	2	116.4810	15.736	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:3:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	116.6242	0.399	4	116.6242	0.159	4	117.4608	3.618	5	117.4608	3.618	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:3:1:	3:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	120.8070	0.000	1	120.8070	0.000	1	117.4608	3.618	5	117.4608	3.618	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]C)(OC)(O)	120.8330	0.608	2	120.8330	0.370	2	119.8995	4.736	4	117.8435	14.444	25	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2{1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]C)(OC)(O)	118.9660	3.217	2	118.9660	10.351	2	119.8995	4.736	4	117.8435	14.444	25	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3,5]-4:C[3]-4:C[6a]-3:C-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(COO)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H)	C(C[3]C[3,5]C[6a]C[3])(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C(C[3]C[3,5]C[6a]C[3])(OC)(O)	113.3750	0.000	1	113.3750	0.000	1	113.3750	0.000	1	117.8435	14.444	25	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	115.7980	0.000	1	115.7980	0.000	1	117.9487	13.890	13	117.8435	14.444	25	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	118.4554	4.368	8	118.4554	19.075	8	117.9487	13.890	13	117.8435	14.444	25	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	117.4730	2.919	4	117.4730	8.521	4	117.9487	13.890	13	117.8435	14.444	25	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	118.1665	3.956	6	118.1665	15.654	6	118.1665	15.654	6	117.8435	14.444	25	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:N-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NNiC)(COO)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2N)(ONi)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NNiC)(COO)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C(C[3]C[3]2N)(ONi)(O)	110.7830	0.000	1	110.7830	0.000	1	110.7830	0.000	1	117.8435	14.444	25	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:3:1:	4:4:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C-4:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H)	C(C[3]C[3,5]C[3]C)(CH3)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]C[3]C)(CH3)(O)	117.9530	0.560	2	117.9530	0.314	2	117.9530	0.314	2	120.1903	12.387	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:3:1:	4:4:1:	C[3]-4:C[3,6]-4:C-3:C-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C-4:O-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCO)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H)	C(C[3]C[3,6]C[3]C)(CH3)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCO)2{2|C<3>,2|N<3>,2|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H){2|C<3>,2|H<1>,2|N<3>,2|O<1>}	C(C[3]C[3,6]C[3]C)(CH3)(O)	122.4275	4.102	2	122.4275	16.826	2	122.4275	16.826	2	120.1903	12.387	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:3:2:	4:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN)	C(C[3]C[3]2C)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN){2|C<3>}	C(C[3]C[3]2C)(CH3)(O)	118.8710	0.048	2	118.8710	0.002	2	118.8710	0.002	2	118.8710	0.002	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CCCH)(H)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2{1|H<1>,3|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CCCH)(H){1|H<1>,3|C<3>}	C(C[3]C[3,5]C[3]C)(OC)(O)	119.8025	1.487	2	119.8025	2.211	2	119.8025	2.211	2	119.7290	4.237	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	118.3105	2.422	2	118.3105	5.865	2	118.3105	5.865	2	119.7290	4.237	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)2	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)2(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)2(H){1|C<4>,1|O<2>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	119.1865	0.537	2	119.1865	0.288	2	119.1865	0.288	2	119.7290	4.237	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:C-4:F-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCCH)(F)	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCCH)(F)	C(C[3]C[3]2N)(OC)(O)	119.4320	0.000	1	119.4320	0.000	1	119.4320	0.000	1	119.7290	4.237	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	C(C[3]C[3]2N)(OC)(O)	123.8010	0.000	1	123.8010	0.000	1	123.8010	0.000	1	119.7290	4.237	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:4:2:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:S-4:C-2:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	119.7840	2.739	2	119.7840	7.504	2	119.7840	7.504	2	119.7840	7.504	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:3:	4:4:4:4:	4:2:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CH3)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CH3)2{1|C<4>,1|H<1>,1|O<2>}	C(C[3]C[3]2C)(OC)(O)	118.7475	6.379	2	118.7475	40.689	2	118.7475	40.689	2	118.7475	40.689	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:4:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(N[5]C[5]2)(O)	118.8320	0.000	1	118.8320	0.000	1	118.8320	0.000	1	118.8320	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:4:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	C[3](C[3]C[3]CC)2(H)2	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	C[3](C[3]C[3]CC)2(H)2	C(C[3]C[3]2C)(N[5]C[5]2)(O)	115.3410	0.000	1	115.3410	0.000	1	115.5270	0.069	2	115.5270	0.069	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:4:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-3:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(N[5]C[5]2)(O)	115.7130	0.000	1	115.7130	0.000	1	115.5270	0.069	2	115.5270	0.069	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:3:4:	4:4:4:3:	4:3:1:	C[3]-4:C[3]-4:C-3:C-4:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:N[5]-3:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	C(C[3]C[3]2C)(N[5]C[5]2)(O)	115.8800	0.000	1	115.8800	0.000	1	115.8800	0.000	1	115.8800	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	3:3:4:4:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH)	C[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]CH)	C(C[3]C[3]2C)(CCC)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH){4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]CH){4|C<3>,4|H<1>}	C(C[3]C[3]2C)(CCC)(H)	118.0750	0.000	1	118.0750	0.000	1	117.7240	0.246	2	117.7240	0.246	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	3:3:4:4:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH)	C[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]HH)	C(C[3]C[3]2C)(CHH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH){4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]HH){4|C<3>,4|H<1>}	C(C[3]C[3]2C)(CHH)(H)	117.3730	0.000	1	117.3730	0.000	1	117.7240	0.246	2	117.7240	0.246	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	3:4:4:1:	3:4:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	N[5,6]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(N[5,6]C[5,6]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	C(N[5,6]C[5,6]2)(C[3]C[3]2C)(O)	115.0970	0.000	1	115.0970	0.000	1	115.0970	0.000	1	115.0970	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	114.6220	0.000	1	114.6220	0.000	1	113.9157	0.510	3	114.7720	3.273	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	113.1940	0.000	1	113.1940	0.000	1	113.9157	0.510	3	114.7720	3.273	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OH)(O)	113.9310	0.000	1	113.9310	0.000	1	113.9157	0.510	3	114.7720	3.273	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[3]-4:C[3]-4:P-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO)	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(H)	C(C[3]C[3]2P)(OC[6])(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2P)(OC[6])(O)	117.3410	0.000	1	117.3410	0.000	1	117.3410	0.000	1	114.7720	3.273	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	3:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C(C[3]C[3]2C)(NCO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(NCO)(O)	116.9230	0.812	2	116.9230	0.659	2	116.9230	0.659	2	116.9230	0.659	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	3:4:4:3:	4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:H-1:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO)	C(C[3]C[3]2C)(H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(H)(O)	113.8030	0.000	1	113.8030	0.000	1	113.8030	0.000	1	113.8030	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	3:4:4:3:	4:2:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(OC)(O)	113.1546	0.690	5	113.1546	0.476	5	113.1546	0.476	5	113.1546	0.476	5	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	3:4:4:3:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO)	C(C[3]C[3]2C)(CHO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(CHO)(H)	118.9340	0.000	1	118.9340	0.000	1	118.9340	0.000	1	118.9340	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	3:4:4:4:	4:3:1:	C[3]-4:C[3]-4:P-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(CH3)	C(C[3]C[3]2P)(CCC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	C(C[3]C[3]2P)(CCC)(H)	119.0750	0.000	1	119.0750	0.000	1	117.5255	4.802	2	117.5255	4.802	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	3:4:4:4:	4:3:1:	C[3]-4:C[3]-4:P-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(CH3)	C(C[3]C[3]2P)(CC[6a]C)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	C(C[3]C[3]2P)(CC[6a]C)(H)	115.9760	0.000	1	115.9760	0.000	1	117.5255	4.802	2	117.5255	4.802	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:3:4:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO)	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C(C[3]C[3]2C)(CCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO){2|C<3>}	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(CCC)(O)	112.0730	0.000	1	112.0730	0.000	1	112.0730	0.000	1	116.0580	31.760	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:3:4:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C(C[3]C[3]2C)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO){2|C<3>}	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2C)(NCC)(O)	120.0430	0.000	1	120.0430	0.000	1	120.0430	0.000	1	116.0580	31.760	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	3:4:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	N[5,6]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(N[5,6]C[5,6]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(N[5,6]C[5,6]2)(C[3]C[3]2C)(O)	114.7390	0.000	1	114.7390	0.000	1	114.7390	0.000	1	114.7390	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:H-1:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(H)(O)	115.4200	0.000	1	115.4200	0.000	1	115.4200	0.000	1	115.4200	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:N-2:O-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	C(C[3]C[3]2C)(NC)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	C(C[3]C[3]2C)(NC)(O)	116.3840	0.000	1	116.3840	0.000	1	116.3840	0.000	1	117.2293	5.319	21	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-2:O-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CH3)(CNO)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(NC)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CH3)(CNO)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(NC)(O)	120.9450	0.000	1	120.9450	0.000	1	120.9450	0.000	1	117.2293	5.319	21	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(CHHO)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CHHO)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C)(OC)(O)	114.9800	0.786	2	114.9800	0.618	2	117.7992	5.699	10	117.2293	5.319	21	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	119.4510	0.808	6	119.4510	0.652	6	117.7992	5.699	10	117.2293	5.319	21	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(OC)(O)	113.9280	0.000	1	113.9280	0.000	1	117.7992	5.699	10	117.2293	5.319	21	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(OH)(O)	117.3980	0.000	1	117.3980	0.000	1	117.7992	5.699	10	117.2293	5.319	21	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:N-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]HH)2(NFeHH)(COO)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C(C[3]C[3]2N)(OFe)(O)	C[3](C[3]C[3]HH)2(NFeHH)(COO)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C(C[3]C[3]2N)(OFe)(O)	116.9975	0.780	2	116.9975	0.608	2	116.9975	0.608	2	117.2293	5.319	21	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CP)(H)2	C(C[3]C[3]2P)(OC[6])(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CP)(H)2{2|C<3>}	C(C[3]C[3]2P)(OC[6])(O)	118.6990	0.000	1	118.6990	0.000	1	118.6990	0.000	1	117.2293	5.319	21	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[5]C[5,5]N[5]H)(C[3]C[3]HH)2(COO)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C[5])(OH)(O)	C[3](C[5]C[5,5]N[5]H)(C[3]C[3]HH)2(COO){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C(C[3]C[3]2C[5])(OH)(O)	117.7075	0.340	2	117.7075	0.116	2	115.6333	3.831	6	117.2293	5.319	21	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:O-2:O-1:	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(COO)	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	C(C[3]C[3]2C[5])(OH)(O)	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(COO){3|C<3>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2{1|C<3>,1|H<1>,1|O<2>}	C(C[3]C[3]2C[5])(OH)(O)	114.5962	1.430	4	114.5962	2.045	4	115.6333	3.831	6	117.2293	5.319	21	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:C-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(Br)2	C(C[3]C[3]2C)(CCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(Br)2{2|C<3>}	C(C[3]C[3]2C)(CCC)(O)	115.8650	0.000	1	115.8650	0.000	1	115.8650	0.000	1	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	C(C[3]C[3]2C)(NCH)(O)	116.8995	0.853	2	116.8995	0.728	2	118.0710	3.985	4	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	C(C[3]C[3]2C)(NCH)(O)	119.2425	2.395	2	119.2425	5.736	2	118.0710	3.985	4	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	C[3](C[3]C[3]CC)2(H)2	C(C[3]C[3]2C)(CHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	C[3](C[3]C[3]CC)2(H)2	C(C[3]C[3]2C)(CHH)(H)	121.1390	0.000	1	121.1390	0.000	1	119.5903	7.293	3	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(CHH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH){4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(H)2{4|C<3>}	C(C[3]C[3]2C)(CHH)(H)	116.4720	0.000	1	116.4720	0.000	1	119.5903	7.293	3	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(CHO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(CHO)(H)	121.1600	0.000	1	121.1600	0.000	1	119.5903	7.293	3	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C(C[3]C[3]2C)(NCH)(O)	115.4190	1.278	2	115.4190	1.634	2	115.2637	1.247	6	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	C(C[3]C[3]2C)(NCC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	C(C[3]C[3]2C)(NCC)(O)	113.7320	0.000	1	113.7320	0.000	1	115.2637	1.247	6	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	C(C[3]C[3]2C)(NCH)(O)	116.5390	0.000	1	116.5390	0.000	1	115.2637	1.247	6	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C(C[3]C[3]2C)(NCO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C(C[3]C[3]2C)(NCO)(O)	115.2365	0.762	2	115.2365	0.580	2	115.2637	1.247	6	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	C(C[3]C[3]2C)(NCC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	C(C[3]C[3]2C)(NCC)(O)	118.9850	0.000	1	118.9850	0.000	1	118.9850	0.000	1	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C[3](C[3]C[3]CC)(C[3]C[3]CP)(H)2	C(C[3]C[3]2P)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C[3](C[3]C[3]CC)(C[3]C[3]CP)(H)2	C(C[3]C[3]2P)(CCC)(H)	118.9550	0.000	1	118.9550	0.000	1	119.6233	1.952	3	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CP)(H)2	C(C[3]C[3]2P)(CCC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CP)(H)2{2|C<3>}	C(C[3]C[3]2P)(CCC)(H)	118.6860	0.000	1	118.6860	0.000	1	119.6233	1.952	3	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CP)(H)2	C(C[3]C[3]2P)(CC[6a]C)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CP)(H)2{2|C<3>}	C(C[3]C[3]2P)(CC[6a]C)(H)	121.2290	0.000	1	121.2290	0.000	1	119.6233	1.952	3	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[3]-4:S-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	C(C[3]C[3]2S)(CC[6a]C)(H)	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	C(C[3]C[3]2S)(CC[6a]C)(H)	121.7255	0.989	4	121.7255	0.978	4	121.7255	0.978	4	118.3300	7.557	22	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-4:O-1:	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(CCO)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	C(C[3]C[3]2C[5])(CCHH)(O)	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(CCO){1|N<2>,1|O<1>,2|C<3>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	C(C[3]C[3]2C[5])(CCHH)(O)	118.8145	3.772	2	118.8145	14.231	2	118.8145	14.231	2	118.8145	14.231	2	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:2:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	C(C[3]C[3]2C)(NCH)(O)	117.8130	0.000	1	117.8130	0.000	1	117.8130	0.000	1	117.8130	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:3:1:	4:2:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	112.7940	0.000	1	112.7940	0.000	1	112.7940	0.000	1	112.7940	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H)	C(C[3]C[3]2C)(CCC)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH){4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H){4|C<3>}	C(C[3]C[3]2C)(CCC)(H)	117.9240	0.000	1	117.9240	0.000	1	117.9240	0.000	1	117.9240	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:3:4:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-3:C-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	C(C[3]C[3]2C)(CHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	C(C[3]C[3]2C)(CHH)(H)	117.7730	0.000	1	117.7730	0.000	1	117.7730	0.000	1	117.7730	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:Br-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHOO)(Br)	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHOO)(Br)	C(C[3]C[3]2C)(OH)(O)	117.5925	0.926	2	117.5925	0.857	2	117.5925	0.857	2	117.1274	2.741	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	C[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	C[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	C(C[3]C[3]2C)(OH)(O)	119.3040	0.025	2	119.3040	0.001	2	119.3040	0.001	2	117.1274	2.741	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:O-2:O-1:	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(COO)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CH3)(H)	C(C[3]C[3]2C[5])(OH)(O)	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(COO){3|C<3>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CH3)(H){1|C<3>,1|H<1>,1|O<2>}	C(C[3]C[3]2C[5])(OH)(O)	115.8065	0.694	4	115.8065	0.481	4	115.8065	0.481	4	117.1274	2.741	8	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	C(C[3]C[3]2C)(NCH)(O)	113.5600	1.543	2	113.5600	2.381	2	116.3463	10.759	6	116.6613	9.660	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	C(C[3]C[3]2C)(NCH)(O)	115.3035	1.341	2	115.3035	1.799	2	116.3463	10.759	6	116.6613	9.660	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CH3)(CNO)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CH3)(CNO)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	C(C[3]C[3]2C)(NCH)(O)	120.1755	1.609	2	120.1755	2.588	2	116.3463	10.759	6	116.6613	9.660	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:N-3:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H)	C(C[3]C[3]2C)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H){2|C<3>}	C(C[3]C[3]2C)(NCC)(O)	118.5510	0.000	1	118.5510	0.000	1	118.5510	0.000	1	116.6613	9.660	7	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:4:3:	4:2:1:	C[3]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(C[3]C[3]CC)(COO)	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(C[3]C[3]CC)(COO)	C(C[3]C[3]3)(OC)(O)	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(C[3]C[3]CC)(COO){1|C<3>,2|C<4>}	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(C[3]C[3]CC)(COO){1|C<3>,2|C<4>}	C(C[3]C[3]3)(OC)(O)	117.3222	1.049	4	117.3222	1.101	4	117.3222	1.101	4	117.3222	1.101	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:4:4:	4:2:1:	C[3]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:O-2:O-1:	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(C[3]C[3]CC)(COO)	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(CH3)2	C(C[3]C[3]3)(OC)(O)	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(C[3]C[3]CC)(COO){1|C<3>,2|C<4>}	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(CH3)2{1|C<3>,2|C<4>}	C(C[3]C[3]3)(OC)(O)	118.1240	0.385	4	118.1240	0.148	4	118.1240	0.148	4	118.1240	0.148	4	118.9561	9.799	1543	119.2504	12.217	2180
486	486	930	0:SP3_SP2_SP3	C[3]	C[3]	C	4:4:4:3:	4:4:4:4:	4:3:1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C[3](C[3]C[3]CP)(C[3]C[3]HH)(CC[6a]HH)2	C(C[3]C[3]2P)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C[3](C[3]C[3]CP)(C[3]C[3]HH)(CC[6a]HH)2	C(C[3]C[3]2P)(CCC)(H)	116.7430	0.000	1	116.7430	0.000	1	116.7430	0.000	1	116.7430	0.000	1	118.9561	9.799	1543	119.2504	12.217	2180