486	474	968	0:SP3_SP-NON_SP3	C[3,3]	C[5]	H[3]	3:4:2:2:	4:4:3:4:	4:3:	C[3,3]-3:C[5]-4:C[3]-2:H[3]-2:	C[3,3]-4:C[5]-4:N[5]-3:C[5]-4:	C[3,3]-4:C[3,3]-3:	C[3,3](C[3,3]C[3]H[3])(C[5]C[5]2N[5])(C[3]C[3,3])(H[3]C[3,3])	C[5](C[3,3]C[3,3]C[3]H[3])(C[5]C[5]O[5]H)(N[5]C[6a]C[5])(C[5]O[5]HH)	H[3](C[3,3]C[3,3]C[3]C[5])(C[3,3]C[3,3]C[3])	C[3,3](C[3,3]C[3]H[3])(C[5]C[5]2N[5])(C[3]C[3,3])(H[3]C[3,3]){1|C<4>,2|C<3>,2|O<2>,3|H<1>}	C[5](C[3,3]C[3,3]C[3]H[3])(C[5]C[5]O[5]H)(N[5]C[6a]C[5])(C[5]O[5]HH){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	H[3](C[3,3]C[3,3]C[3]C[5])(C[3,3]C[3,3]C[3])	103.6100	0.000	1	103.6100	0.000	1	103.6100	0.000	1	103.6100	0.000	1	103.6100	0.000	1	103.6100	0.000	1
486	474	976	5:SP3_SP2_SP3	C[3,5]	C[5,5]	O[5]	4:4:2:2:	3:4:3:2:	4:3:	C[5,5]-4:C[3]-4:O[5]-2:O[3]-2:	C[5,6a]-3:C[3,5]-4:N[5]-3:O[5]-2:	C[3,5]-4:C[5,6a]-3:	C[3,5](C[5,5]C[5,6a]N[5]O[5])(C[3]C[6a]O[3]H)(O[5]C[5,6a])(O[3]C[3])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]O[3]O[5])(N[5]C[5]O)(O[5]C[5])	O[5](C[3,5]C[5,5]C[3]O[3])(C[5,6a]C[5,6a]C[6a])	C[3,5](C[5,5]C[5,6a]N[5]O[5])(C[3]C[6a]O[3]H)(O[5]C[5,6a])(O[3]C[3]){1|C<4>,1|O<2>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]O[3]O[5])(N[5]C[5]O)(O[5]C[5]){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O[5](C[3,5]C[5,5]C[3]O[3])(C[5,6a]C[5,6a]C[6a]){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	108.2535	0.514	2	108.2535	0.264	2	108.2535	0.264	2	108.2535	0.264	2	108.2535	0.264	2	107.1837	3.566	3
486	474	976	5:SP3_SP2_SP3	C[3,5]	C[5]	O[5]	4:4:4:2:	4:2:1:1:	4:3:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3,5]-4:N[5]-2:H-1:H-1:	C[3,5]-4:C[5]-3:	C[3,5](C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]HH)(O[5]C[5])	C[5](C[3,5]C[3]2O[5])(N[5]C[5])(H)2	O[5](C[3,5]C[3]2C[5])(C[5]C[6a]N[5])	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[5](C[3,5]C[3]2O[5])(N[5]C[5])(H)2{2|H<1>,3|C<3>}	O[5](C[3,5]C[3]2C[5])(C[5]C[6a]N[5]){4|C<3>,4|H<1>}	105.0440	0.000	1	105.0440	0.000	1	105.0440	0.000	1	105.0440	0.000	1	105.0440	0.000	1	107.1837	3.566	3
486	474	976	5:SP3_SP3_SP3	C[3,5]	C[5,5]	O[5]	4:4:4:2:	4:4:2:1:	4:4:	C[5,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[5,5]-4:O[5]-2:H-1:	C[3,5]-4:C[5]-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])	C[5,5](C[3,5]C[3]2O[5])(C[5,5]C[5]O[5]H)(O[5]C[5])(H)	O[5](C[3,5]C[5,5]C[3]2)(C[5]C[5,5]N[6a]H)	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>}	C[5,5](C[3,5]C[3]2O[5])(C[5,5]C[5]O[5]H)(O[5]C[5])(H){1|N<3>,2|C<4>,2|F<1>,3|H<1>}	O[5](C[3,5]C[5,5]C[3]2)(C[5]C[5,5]N[6a]H){2|C<3>,2|F<1>,2|O<2>,4|H<1>}	109.3900	0.000	1	109.3900	0.000	1	108.8297	0.236	3	108.8297	0.236	3	108.8297	0.236	3	107.5895	1.979	16
486	474	976	5:SP3_SP3_SP3	C[3,5]	C[5,5]	O[5]	4:4:4:2:	4:4:2:1:	4:4:	C[5,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[5,5]-4:O[5]-2:H-1:	C[3,5]-4:C[5]-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])	C[5,5](C[3,5]C[3]2O[5])(C[5,5]C[5]O[5]H)(O[5]C[5])(H)	O[5](C[3,5]C[5,5]C[3]2)(C[5]C[5,5]N[6a]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]){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5,5](C[3,5]C[3]2O[5])(C[5,5]C[5]O[5]H)(O[5]C[5])(H){1|N<3>,1|O<2>,2|C<3>,4|H<1>}	O[5](C[3,5]C[5,5]C[3]2)(C[5]C[5,5]N[6a]H){2|C<3>,3|O<2>,5|H<1>}	108.5495	0.021	2	108.5495	0.000	2	108.8297	0.236	3	108.8297	0.236	3	108.8297	0.236	3	107.5895	1.979	16
486	474	976	5:SP3_SP3_SP3	C[3,5]	C[5,6]	O[5]	4:4:4:2:	4:2:3:1:	4:4:	C[3,5]-4:C[3,5]-4:C[5,6]-4:O[5]-2:	C[3,5]-4:O[5,6]-2:C[6]-3:H-1:	C[5,6]-4:C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,6]O[5,6]C[6]H)(O[5]C[5,6])	C[5,6](C[3,5]C[3,5]2O[5])(O[5,6]C[5,6])(C[6]C[6]O)(H)	O[5](C[5,6]O[5,6]C[6a]C[6])(C[3,5]C[3,5]2C[5,6])	C[3,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,6]O[5,6]C[6]H)(O[5]C[5,6]){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	C[5,6](C[3,5]C[3,5]2O[5])(O[5,6]C[5,6])(C[6]C[6]O)(H){2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,6]O[5,6]C[6a]C[6])(C[3,5]C[3,5]2C[5,6]){2|C<4>,4|H<1>,5|C<3>}	105.0620	0.206	2	105.0620	0.043	2	105.0620	0.043	2	105.0620	0.043	2	107.0997	2.526	6	107.5895	1.979	16
486	474	976	5:SP3_SP3_SP3	C[3,5]	C[5,6]	O[5]	4:4:4:2:	4:4:4:1:	3:4:	C[5,6]-4:C[3]-4:C[3]-4:O[5]-2:	C[5,5,6]-4:C[3,5]-4:C[6]-4:H-1:	N[5,5]-3:C[3,5]-4:	C[3,5](C[5,6]C[5,5,6]C[6]H)(C[3]C[3]HH)2(O[5]N[5,5])	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[3,5]C[3]2O[5])(C[6]O[6]HH)(H)	O[5](N[5,5]C[5,5,6]C[5])(C[3,5]C[5,6]C[3]2)	C[3,5](C[5,6]C[5,5,6]C[6]H)(C[3]C[3]HH)2(O[5]N[5,5]){1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[3,5]C[3]2O[5])(C[6]O[6]HH)(H){1|O<2>,2|C<4>,5|H<1>}	O[5](N[5,5]C[5,5,6]C[5])(C[3,5]C[5,6]C[3]2){3|C<4>,8|H<1>}	108.1185	0.211	4	108.1185	0.044	4	108.1185	0.044	4	108.1185	0.044	4	107.0997	2.526	6	107.5895	1.979	16
486	474	976	5:SP3_SP3_SP3	C[3,5]	C[5]	O[5]	3:3:4:2:	4:4:3:3:	4:4:	C[3]-3:C[3]-3:C[5]-4:O[5]-2:	C[3,5]-4:C[5]-4:C-3:C-3:	C[3,5]-4:C[5]-4:	C[3,5](C[3]C[6a]C[3])2(C[5]C[5]CC)(O[5]C[5])	C[5](C[3,5]C[3]2O[5])(C[5]C[5]HH)(COO)2	O[5](C[3,5]C[3]2C[5])(C[5]C[6a]C[5]H)	C[3,5](C[3]C[6a]C[3])2(C[5]C[5]CC)(O[5]C[5]){3|H<1>,5|C<3>}	C[5](C[3,5]C[3]2O[5])(C[5]C[5]HH)(COO)2{1|H<1>,3|C<3>}	O[5](C[3,5]C[3]2C[5])(C[5]C[6a]C[5]H){2|H<1>,6|C<3>}	106.7420	0.000	1	106.7420	0.000	1	106.7420	0.000	1	106.7420	0.000	1	107.4779	1.741	7	107.5895	1.979	16
486	474	976	5:SP3_SP3_SP3	C[3,5]	C[5]	O[5]	4:4:4:2:	4:4:1:1:	4:4:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3,5]-4:C[5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(O[5]C[5])	C[5](C[3,5]C[3]2O[5])(C[5]C[6a]C[5]C)(H)2	O[5](C[3,5]C[3]2C[5])(C[5]C[6a]C[5]H)	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(O[5]C[5]){1|H<1>,3|C<3>}	C[5](C[3,5]C[3]2O[5])(C[5]C[6a]C[5]C)(H)2{3|C<3>,5|H<1>}	O[5](C[3,5]C[3]2C[5])(C[5]C[6a]C[5]H){4|C<3>,6|H<1>}	107.2690	0.000	1	107.2690	0.000	1	107.2690	0.000	1	107.2690	0.000	1	107.4779	1.741	7	107.5895	1.979	16
486	474	976	5:SP3_SP3_SP3	C[3,5]	C[5]	O[5]	4:4:4:2:	4:4:2:1:	4:4:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3,5]-4:C[5]-4:O-2:H-1:	C[3,5]-4:C[5]-4:	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5])	C[5](C[3,5]C[3]2O[5])(C[5]C[5]HH)(OH)(H)	O[5](C[3,5]C[3]2C[5])(C[5]N[6a]C[5]H)	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>}	C[5](C[3,5]C[3]2O[5])(C[5]C[5]HH)(OH)(H){1|N<3>,2|F<1>,3|H<1>}	O[5](C[3,5]C[3]2C[5])(C[5]N[6a]C[5]H){1|O<2>,2|C<3>,2|F<1>,5|H<1>}	108.0435	0.504	2	108.0435	0.254	2	108.6113	1.094	3	108.6113	1.094	3	107.4779	1.741	7	107.5895	1.979	16
486	474	976	5:SP3_SP3_SP3	C[3,5]	C[5]	O[5]	4:4:4:2:	4:4:2:1:	4:4:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3,5]-4:C[5]-4:O-2:H-1:	C[3,5]-4:C[5]-4:	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5])	C[5](C[3,5]C[3]2O[5])(C[5]C[5]HO)(OH)(H)	O[5](C[3,5]C[3]2C[5])(C[5]N[5a]C[5]H)	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>}	C[5](C[3,5]C[3]2O[5])(C[5]C[5]HO)(OH)(H){1|N<3>,2|F<1>,3|H<1>}	O[5](C[3,5]C[3]2C[5])(C[5]N[5a]C[5]H){2|C<3>,2|F<1>,2|O<2>,4|H<1>}	109.7470	0.000	1	109.7470	0.000	1	108.6113	1.094	3	108.6113	1.094	3	107.4779	1.741	7	107.5895	1.979	16
486	474	976	5:SP3_SP3_SP3	C[3,5]	C[5]	O[5]	4:4:4:2:	4:4:4:1:	3:4:	C[5]-4:C[3]-4:C[3]-4:O[5]-2:	C[5,5]-4:C[3,5]-4:C-4:H-1:	N[5,5]-3:C[3,5]-4:	C[3,5](C[5]C[5,5]CH)(C[3]C[3]HH)2(O[5]N[5,5])	C[5](C[5,5]N[5,5]C[5]H)(C[3,5]C[3]2O[5])(CHHO)(H)	O[5](N[5,5]C[5,5]C[5])(C[3,5]C[3]2C[5])	C[3,5](C[5]C[5,5]CH)(C[3]C[3]HH)2(O[5]N[5,5]){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[3,5]C[3]2O[5])(CHHO)(H){1|O<2>,2|C<4>,5|H<1>}	O[5](N[5,5]C[5,5]C[5])(C[3,5]C[3]2C[5]){3|C<4>,8|H<1>}	106.2500	0.897	2	106.2500	0.804	2	106.2500	0.804	2	106.2500	0.804	2	107.4779	1.741	7	107.5895	1.979	16
486	474	983	0:SP3_SP1_SP3	C[3,5]	C[5]	C	4:4:4:2:	3:4:3:1:	4:1:	C[3,5]-4:C[5]-4:C[3]-4:C-2:	C[5,6a]-3:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:N-1:	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[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(H)	C(C[3,5]C[3,5]C[3]C[5])(N)	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[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(H){1|C<2>,3|H<1>,6|C<3>}	C(C[3,5]C[3,5]C[3]C[5])(N)	117.0040	0.000	1	117.0040	0.000	1	117.0040	0.000	1	117.0040	0.000	1	116.7520	0.127	2	116.7520	0.127	2
486	474	983	0:SP3_SP1_SP3	C[3,5]	C[5]	C	4:4:4:2:	4:3:1:1:	4:2:	C[3,5]-4:C[3]-4:C[5]-4:C-2:	C[3,5]-4:N[5]-3:H-1:H-1:	C[3,5]-4:C-2:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]N[5]HH)(CC)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2	C(C[3,5]C[3,5]C[3]C[5])(CH)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]N[5]HH)(CC){1|S<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2{2|C<4>,3|H<1>}	C(C[3,5]C[3,5]C[3]C[5])(CH)	116.5000	0.000	1	116.5000	0.000	1	116.5000	0.000	1	116.5000	0.000	1	116.7520	0.127	2	116.7520	0.127	2
486	478	478	4:SP3_SP3_SP3	C[3,4,6]	C[4,6]	C[4,6]	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[4,6]-4:C[4,6]-4:C[3,6]-4:O[3]-2:	C[3,4,6]-4:C[4,6]-4:C[6]-4:H-1:	C[3,4,6]-4:C[4,6]-4:O[6]-2:H-1:	C[3,4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[4,6](C[3,4,6]C[3,6]C[4,6]O[3])(C[4,6]C[4,6]C[6]O)(C[6]C[6]HH)(H)	C[4,6](C[3,4,6]C[3,6]C[4,6]O[3])(C[4,6]C[4,6]C[6]O)(O[6]C[6])(H)	C[3,4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,3|C<4>,4|H<1>}	C[4,6](C[3,4,6]C[3,6]C[4,6]O[3])(C[4,6]C[4,6]C[6]O)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,6|H<1>}	C[4,6](C[3,4,6]C[3,6]C[4,6]O[3])(C[4,6]C[4,6]C[6]O)(O[6]C[6])(H){3|C<4>,6|H<1>}	91.4027	0.000	1	91.4027	0.000	1	91.4027	0.000	1	91.4027	0.000	1	92.2996	0.614	3	91.4501	1.474	15
486	478	478	4:SP3_SP3_SP3	C[3,4,6]	C[4,6]	C[4,6]	4:4:4:4:	4:3:4:2:	4:3:4:2:	C[4,6]-4:C[4,6]-4:C[3,6]-4:C[3]-4:	C[3,4,6]-4:C[4,6]-3:C[6]-4:O-2:	C[3,4,6]-4:C[4,6]-3:C[6]-4:O-2:	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	C[4,6](C[3,4,6]C[3,6]C[4,6]C[3])(C[4,6]C[4,6]C[6])(C[6]C[6]CC)(OH)	C[4,6](C[3,4,6]C[3,6]C[4,6]C[3])(C[4,6]C[4,6]C[6])(C[6]C[6]HH)(OC)	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){2|C<3>,3|C<4>,4|H<1>}	C[4,6](C[3,4,6]C[3,6]C[4,6]C[3])(C[4,6]C[4,6]C[6])(C[6]C[6]CC)(OH){1|O<2>,3|C<4>,6|H<1>}	C[4,6](C[3,4,6]C[3,6]C[4,6]C[3])(C[4,6]C[4,6]C[6])(C[6]C[6]HH)(OC){1|O<2>,3|C<4>,6|H<1>}	92.7481	0.145	2	92.7481	0.021	2	92.7481	0.021	2	92.7481	0.021	2	92.2996	0.614	3	91.4501	1.474	15
486	478	478	4:SP3_SP3_SP3	C[3,4]	C[4,5]	C[4]	4:4:4:4:	3:4:4:3:	4:4:3:1:	C[4,5]-4:C[4]-4:C[3]-4:C[3]-4:	C[5,6a]-3:C[3,4]-4:C[4,5]-4:C[6a]-3:	C[3,4]-4:C[4,5]-4:C-3:H-1:	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,5]C[4]N[5]C)(C[6a]C[6a]2)	C[4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]N[5]C)(COO)(H)	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2{1|N<3>,5|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,5]C[4]N[5]C)(C[6a]C[6a]2){5|C<3>,9|H<1>}	C[4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]N[5]C)(COO)(H){3|C<3>,5|H<1>}	91.2554	0.000	1	91.2554	0.000	1	91.2554	0.000	1	91.2554	0.000	1	91.8447	0.288	3	91.4501	1.474	15
486	478	478	4:SP3_SP3_SP3	C[3,4]	C[4,5]	C[4]	4:4:4:4:	3:4:4:3:	4:4:4:1:	C[4,5]-4:C[4]-4:C[3]-4:C[3]-4:	C[5,6a]-3:C[3,4]-4:C[4,5]-4:C[6a]-3:	C[3,4]-4:C[4,5]-4:C-4:H-1:	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,5]C[4]N[5]C)(C[6a]C[6a]2)	C[4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]N[5]C)(CHHO)(H)	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2{1|C<4>,1|N<3>,4|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,5]C[4]N[5]C)(C[6a]C[6a]2){1|C<4>,4|C<3>,9|H<1>}	C[4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]N[5]C)(CHHO)(H){3|C<3>,5|H<1>}	92.1393	0.236	2	92.1393	0.056	2	92.1393	0.056	2	92.1393	0.056	2	91.8447	0.288	3	91.4501	1.474	15
486	478	478	4:SP3_SP3_SP3	C[3,4]	C[4,6]	C[4]	4:4:4:4:	3:4:4:3:	4:4:1:1:	C[4,6]-4:C[4]-4:C[3]-4:C[3]-4:	C[6,6a]-3:C[3,4]-4:C[4,6]-4:C[6a]-3:	C[3,4]-4:C[4,6]-4:H-1:H-1:	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]HH)(C[3]C[3]HH)2	C[4,6](C[6,6a]C[6,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,6]C[4]C[6]C)(C[6a]C[6a]2)	C[4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]C)(H)2	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]HH)(C[3]C[3]HH)2{1|C<4>,5|C<3>}	C[4,6](C[6,6a]C[6,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,6]C[4]C[6]C)(C[6a]C[6a]2){1|N<3>,1|O<1>,4|C<3>,9|H<1>}	C[4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]C)(H)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>}	90.0288	1.819	2	90.0288	3.307	2	90.0288	3.307	2	90.0288	3.307	2	90.0288	3.307	2	91.4501	1.474	15
486	478	478	4:SP3_SP3_SP3	C[3,4]	C[4]	C[4]	4:4:4:2:	4:3:1:1:	4:3:1:1:	C[3,3]-4:C[4]-4:C[4]-4:O[3]-2:	C[3,4]-4:N[4]-3:H-1:H-1:	C[3,4]-4:N[4]-3:H-1:H-1:	C[3,4](C[3,3]C[3]2O[3])(C[4]N[4]HH)2(O[3]C[3,3])	C[4](C[3,4]C[3,3]C[4]O[3])(N[4]C[4]C)(H)2	C[4](C[3,4]C[3,3]C[4]O[3])(N[4]C[4]C)(H)2	C[3,4](C[3,3]C[3]2O[3])(C[4]N[4]HH)2(O[3]C[3,3]){1|C<4>,4|H<1>}	C[4](C[3,4]C[3,3]C[4]O[3])(N[4]C[4]C)(H)2{2|C<4>,2|H<1>}	C[4](C[3,4]C[3,3]C[4]O[3])(N[4]C[4]C)(H)2{2|C<4>,2|H<1>}	88.6816	0.000	1	88.6816	0.000	1	88.6816	0.000	1	88.6816	0.000	1	91.3231	1.457	7	91.4501	1.474	15
486	478	478	4:SP3_SP3_SP3	C[3,4]	C[4]	C[4]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[4]-4:C[4]-4:P[3]-4:O[3]-2:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4](C[4]C[4]HH)2(P[3]O[3]CW)(O[3]P[3])	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2	C[3,4](C[4]C[4]HH)2(P[3]O[3]CW)(O[3]P[3]){2|H<1>}	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2{1|C<4>,1|W<6>,2|H<1>}	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2{1|C<4>,1|W<6>,2|H<1>}	91.6127	0.231	2	91.6127	0.053	2	91.6127	0.053	2	91.6547	0.062	5	91.3231	1.457	7	91.4501	1.474	15
486	478	478	4:SP3_SP3_SP3	C[3,4]	C[4]	C[4]	4:4:4:2:	4:4:1:1:	4:4:1:1:	P[3]-4:C[4]-4:C[4]-4:O[3]-2:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4](P[3]C[5]O[3]Cr)(C[4]C[4]HH)2(O[3]P[3])	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2	C[3,4](P[3]C[5]O[3]Cr)(C[4]C[4]HH)2(O[3]P[3]){1|C<4>,2|C<3>,2|H<1>}	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2{1|Cr<6>,1|C<4>,2|H<1>}	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2{1|Cr<6>,1|C<4>,2|H<1>}	91.3331	0.000	1	91.3331	0.000	1	91.6827	0.093	3	91.6547	0.062	5	91.3231	1.457	7	91.4501	1.474	15
486	478	478	4:SP3_SP3_SP3	C[3,4]	C[4]	C[4]	4:4:4:2:	4:4:1:1:	4:4:1:1:	P[3]-4:C[4]-4:C[4]-4:O[3]-2:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4](P[3]C[5]O[3]Mo)(C[4]C[4]HH)2(O[3]P[3])	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2	C[3,4](P[3]C[5]O[3]Mo)(C[4]C[4]HH)2(O[3]P[3]){1|C<4>,2|C<3>,2|H<1>}	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2{1|Mo<6>,1|C<4>,2|H<1>}	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2{1|Mo<6>,1|C<4>,2|H<1>}	91.9001	0.000	1	91.9001	0.000	1	91.6827	0.093	3	91.6547	0.062	5	91.3231	1.457	7	91.4501	1.474	15
486	478	478	4:SP3_SP3_SP3	C[3,4]	C[4]	C[4]	4:4:4:2:	4:4:1:1:	4:4:1:1:	P[3]-4:C[4]-4:C[4]-4:O[3]-2:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4](P[3]C[5]O[3]W)(C[4]C[4]HH)2(O[3]P[3])	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2	C[3,4](P[3]C[5]O[3]W)(C[4]C[4]HH)2(O[3]P[3]){1|C<4>,2|C<3>,2|H<1>}	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2{1|C<4>,1|W<6>,2|H<1>}	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2{1|C<4>,1|W<6>,2|H<1>}	91.8148	0.000	1	91.8148	0.000	1	91.6827	0.093	3	91.6547	0.062	5	91.3231	1.457	7	91.4501	1.474	15
486	478	478	4:SP3_SP3_SP3	C[3,4]	C[4]	C[4]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4]-4:C[4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4](C[4]C[3,4]HH)2(C[3]C[3]HH)2	C[4](C[3,4]C[3]2C[4])2(H)2	C[4](C[3,4]C[3]2C[4])2(H)2	C[3,4](C[4]C[3,4]HH)2(C[3]C[3]HH)2{2|C<4>}	C[4](C[3,4]C[3]2C[4])2(H)2{10|H<1>}	C[4](C[3,4]C[3]2C[4])2(H)2{10|H<1>}	92.3066	0.000	1	92.3066	0.000	1	92.3066	0.000	1	92.3066	0.000	1	91.3231	1.457	7	91.4501	1.474	15
486	478	478	6:SP3_SP3_SP3	C[3,6]	C[4,6]	C[4,6]	4:4:4:2:	4:4:4:4:	4:4:4:4:	C[4,6]-4:C[4,6]-4:C[3]-4:O[3]-2:	C[3,6]-4:C[3,6]-4:C[4]-4:C[4]-4:	C[3,6]-4:C[3,6]-4:C[4]-4:C[4]-4:	C[3,6](C[4,6]C[3,6]C[4]2)2(C[3]O[3]HH)(O[3]C[3])	C[4,6](C[3,6]C[4,6]C[3]O[3])2(C[4]C[4]HH)2	C[4,6](C[3,6]C[4,6]C[3]O[3])2(C[4]C[4]HH)2	C[3,6](C[4,6]C[3,6]C[4]2)2(C[3]O[3]HH)(O[3]C[3]){2|O<2>,5|C<4>,8|H<1>}	C[4,6](C[3,6]C[4,6]C[3]O[3])2(C[4]C[4]HH)2{5|C<4>,6|H<1>}	C[4,6](C[3,6]C[4,6]C[3]O[3])2(C[4]C[4]HH)2{5|C<4>,6|H<1>}	116.9490	1.346	2	116.9490	1.813	2	116.9490	1.813	2	116.9490	1.813	2	116.9490	1.813	2	116.9490	1.813	2
486	478	486	0:SP3_SP3_SP3	C[3,4,6]	C[4,6,6]	C[3,6]	4:4:4:3:	4:4:4:1:	4:4:4:2:	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[6,6]-4:H-1:	C[3,4,6]-4:C[3,4,6]-4:C[6]-4:O-2:	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[4,6,6](C[3,4,6]C[3,4,6]C[3,6]N[6])(C[4,6,6]C[3,4,6]C[6]N[6])(C[6,6]C[6,6]HH)(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)	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[4,6,6](C[3,4,6]C[3,4,6]C[3,6]N[6])(C[4,6,6]C[3,4,6]C[6]N[6])(C[6,6]C[6,6]HH)(H){1|O<2>,2|C<3>,4|C<4>,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){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	112.6270	0.000	1	112.6270	0.000	1	112.6270	0.000	1	112.6270	0.000	1	112.6270	0.000	1	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4,6]	C[4,6]	C[3,6]	4:4:4:2:	4:4:4:1:	4:2:4:1:	C[4,6]-4:C[4,6]-4:C[3,6]-4:O[3]-2:	C[3,4,6]-4:C[4,6]-4:C[6]-4:H-1:	C[3,4,6]-4:O[3]-2:C[6]-4:H-1:	C[3,4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[4,6](C[3,4,6]C[3,6]C[4,6]O[3])(C[4,6]C[4,6]C[6]O)(C[6]C[6]HH)(H)	C[3,6](C[3,4,6]C[4,6]2O[3])(O[3]C[3,4,6])(C[6]C[6]HH)(H)	C[3,4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,3|C<4>,4|H<1>}	C[4,6](C[3,4,6]C[3,6]C[4,6]O[3])(C[4,6]C[4,6]C[6]O)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,6|H<1>}	C[3,6](C[3,4,6]C[4,6]2O[3])(O[3]C[3,4,6])(C[6]C[6]HH)(H){1|O<2>,2|C<4>,4|H<1>}	132.6720	0.000	1	132.6720	0.000	1	132.6720	0.000	1	132.6720	0.000	1	130.8320	2.562	3	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4,6]	C[4,6]	C[3,6]	4:4:4:4:	4:3:4:2:	4:4:4:1:	C[4,6]-4:C[4,6]-4:C[3,6]-4:C[3]-4:	C[3,4,6]-4:C[4,6]-3:C[6]-4:O-2:	C[3,4,6]-4:C[3]-4:C[6]-4:H-1:	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	C[4,6](C[3,4,6]C[3,6]C[4,6]C[3])(C[4,6]C[4,6]C[6])(C[6]C[6]HH)(OC)	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H)	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){2|C<3>,3|C<4>,4|H<1>}	C[4,6](C[3,4,6]C[3,6]C[4,6]C[3])(C[4,6]C[4,6]C[6])(C[6]C[6]HH)(OC){1|O<2>,3|C<4>,6|H<1>}	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	129.9120	0.212	2	129.9120	0.045	2	129.9120	0.045	2	129.9120	0.045	2	130.8320	2.562	3	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4,6]	C[4,6]	C[3]	4:4:4:4:	4:3:4:2:	4:4:1:1:	C[4,6]-4:C[4,6]-4:C[3,6]-4:C[3]-4:	C[3,4,6]-4:C[4,6]-3:C[6]-4:O-2:	C[3,4,6]-4:C[3,6]-4:H-1:H-1:	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	C[4,6](C[3,4,6]C[3,6]C[4,6]C[3])(C[4,6]C[4,6]C[6])(C[6]C[6]CC)(OH)	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){2|C<3>,3|C<4>,4|H<1>}	C[4,6](C[3,4,6]C[3,6]C[4,6]C[3])(C[4,6]C[4,6]C[6])(C[6]C[6]CC)(OH){1|O<2>,3|C<4>,6|H<1>}	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2{1|C<3>,2|H<1>,2|O<2>,3|C<4>}	121.8885	0.571	2	121.8885	0.326	2	126.8877	33.455	4	126.8877	33.455	4	126.8877	33.455	4	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4,6]	C[4,6]	C[3]	4:4:4:4:	4:3:4:2:	4:4:1:1:	C[4,6]-4:C[4,6]-4:C[3,6]-4:C[3]-4:	C[3,4,6]-4:C[4,6]-3:C[6]-4:O-2:	C[3,4,6]-4:C[3,6]-4:H-1:H-1:	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	C[4,6](C[3,4,6]C[3,6]C[4,6]C[3])(C[4,6]C[4,6]C[6])(C[6]C[6]HH)(OC)	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){2|C<3>,3|C<4>,4|H<1>}	C[4,6](C[3,4,6]C[3,6]C[4,6]C[3])(C[4,6]C[4,6]C[6])(C[6]C[6]HH)(OC){1|O<2>,3|C<4>,6|H<1>}	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2{1|C<3>,2|H<1>,2|O<2>,3|C<4>}	131.8870	0.263	2	131.8870	0.069	2	126.8877	33.455	4	126.8877	33.455	4	126.8877	33.455	4	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4,3x6]	C[3]	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[4,3x6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,3x6]-4:C[3,4]-4:C[3x6]-4:C[6]-3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2	C[4,3x6](C[4,3x6]C[3,4]C[3x6]C[6])(C[3,4]C[3,4]C[3]2)(C[3x6]C[6,6]2H)(C[6]C[6,6a]O)	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2{1|O<1>,2|C<4>,3|C<3>,5|H<1>}	C[4,3x6](C[4,3x6]C[3,4]C[3x6]C[6])(C[3,4]C[3,4]C[3]2)(C[3x6]C[6,6]2H)(C[6]C[6,6a]O){1|O<1>,3|C<3>,3|C<4>,8|H<1>}	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,4|C<4>}	126.6713	0.777	4	126.6713	0.603	4	126.6713	0.603	4	126.6713	0.603	4	126.6713	0.603	4	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4,4,6]	C[3]	4:4:4:4:	4:4:4:2:	4:4:1:1:	C[4,4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,6]-4:C[3,4]-4:C[4,6]-4:O[4]-2:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2	C[4,4,6](C[4,6]C[6,6a]C[4]O)(C[3,4]C[3,4]C[3]2)(C[4,6]C[3,4]C[6]H)(O[4]C[4])	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[4,4,6](C[4,6]C[6,6a]C[4]O)(C[3,4]C[3,4]C[3]2)(C[4,6]C[3,4]C[6]H)(O[4]C[4]){1|O<1>,2|C<3>,4|C<4>,4|H<1>}	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,4|C<4>}	127.2512	5.147	4	127.2512	26.487	4	127.2512	26.487	4	127.2512	26.487	4	127.2512	26.487	4	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4,5,6]	C[3]	4:4:4:4:	4:4:3:2:	4:4:1:1:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,5,6]-4:C[3,4]-4:C[6]-3:O[5]-2:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[4,5,6](C[4,5,6]C[3,4]C[5]C[6])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(O[5]C[5])	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,4|C<3>,4|H<1>}	C[4,5,6](C[4,5,6]C[3,4]C[5]C[6])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(O[5]C[5]){1|O<1>,3|C<3>,3|C<4>,4|H<1>}	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|O<2>,3|C<4>}	125.4610	2.266	2	125.4610	5.133	2	125.4610	5.133	2	125.4610	5.133	2	126.6287	4.383	4	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4,5,6]	C[3]	4:4:4:4:	4:4:3:3:	4:4:1:1:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,5,6]-4:C[3,4]-4:C[6]-3:C[5]-3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[4,5,6](C[4,5,6]C[3,4]C[6]O[5])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(C[5]C[5]C)	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,1|O<2>,4|C<3>,4|H<1>}	C[4,5,6](C[4,5,6]C[3,4]C[6]O[5])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(C[5]C[5]C){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{2|C<3>,3|C<4>}	127.7965	1.600	2	127.7965	2.561	2	127.7965	2.561	2	127.7965	2.561	2	126.6287	4.383	4	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4,5]	C[3]	4:4:4:4:	3:4:2:3:	4:4:1:1:	C[4,5]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[5,6a]-3:C[3,4]-4:O[4]-2:C[5]-3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(C[3]C[3]HH)2	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3,4]C[3]2)(O[4]C[3,4])(C[5]N[5]O)	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(C[3]C[3]HH)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3,4]C[3]2)(O[4]C[3,4])(C[5]N[5]O){2|C<4>,3|C<3>,5|H<1>}	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	128.4560	0.996	2	128.4560	0.991	2	128.4560	0.991	2	128.4560	0.991	2	126.8370	6.131	8	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4,5]	C[3]	4:4:4:4:	3:4:4:3:	4:4:1:1:	C[4,5]-4:C[4]-4:C[3]-4:C[3]-4:	C[5,6a]-3:C[3,4]-4:C[4,5]-4:C[6a]-3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,5]C[4]N[5]C)(C[6a]C[6a]2)	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2{1|C<4>,1|N<3>,4|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,5]C[4]N[5]C)(C[6a]C[6a]2){1|C<4>,4|C<3>,9|H<1>}	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	126.2722	2.373	4	126.2973	6.987	6	126.2973	6.987	6	126.2973	6.987	6	126.8370	6.131	8	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4,5]	C[3]	4:4:4:4:	3:4:4:3:	4:4:1:1:	C[4,5]-4:C[4]-4:C[3]-4:C[3]-4:	C[5,6a]-3:C[3,4]-4:C[4,5]-4:C[6a]-3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,5]C[4]N[5]C)(C[6a]C[6a]2)	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2{1|N<3>,5|C<3>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,5]C[4]N[5]C)(C[6a]C[6a]2){5|C<3>,9|H<1>}	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,1|H<1>,3|C<3>}	126.3475	4.246	2	126.2973	6.987	6	126.2973	6.987	6	126.2973	6.987	6	126.8370	6.131	8	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4,6]	C[3]	4:3:4:4:	3:4:4:3:	4:4:1:1:	C[4,6]-4:C[4]-3:C[3]-4:C[3]-4:	C[6,6a]-3:C[3,4]-4:C[4,6]-4:C[6a]-3:	C[3,4]-4:C[3]-4:H-1:H-1:	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[4,6](C[6,6a]C[6,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,6]C[4]C[6]H)(C[6a]C[6a]2)	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	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[4,6](C[6,6a]C[6,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,6]C[4]C[6]H)(C[6a]C[6a]2){1|N<3>,5|C<3>,9|H<1>}	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>}	128.2583	0.378	4	128.2583	0.143	4	128.2583	0.143	4	128.2583	0.143	4	127.3524	1.986	22	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4,6]	C[3]	4:4:4:4:	3:4:4:3:	4:4:1:1:	C[4,6]-4:C[4]-4:C[3]-4:C[3]-4:	C[6,6a]-3:C[3,4]-4:C[4,6]-4:C[6a]-3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]HH)(C[3]C[3]HH)2	C[4,6](C[6,6a]C[6,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,6]C[4]C[6]C)(C[6a]C[6a]2)	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]HH)(C[3]C[3]HH)2{1|C<4>,5|C<3>}	C[4,6](C[6,6a]C[6,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,6]C[4]C[6]C)(C[6a]C[6a]2){1|N<3>,1|O<1>,4|C<3>,9|H<1>}	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	127.4690	2.307	4	127.4690	5.323	4	127.4690	5.323	4	127.4690	5.323	4	127.3524	1.986	22	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4,6]	C[3]	4:4:4:4:	4:2:3:3:	4:4:1:1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:O[4]-2:C[6]-3:C[6]-3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(C[3]C[3]HH)2	C[4,6](C[3,4]C[3,4]C[3]2)(O[4]C[3,4])(C[6]C[6]H)2	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(C[3]C[3]HH)2{2|C<3>,6|H<1>}	C[4,6](C[3,4]C[3,4]C[3]2)(O[4]C[3,4])(C[6]C[6]H)2{2|Cl<1>,1|C<3>,2|C<4>,4|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	127.9845	0.265	2	127.9845	0.070	2	127.9845	0.070	2	127.9845	0.070	2	127.3524	1.986	22	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4,6]	C[3]	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[4,6]-4:C[6]-3:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(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]H)(C[6]C[6,6a]O)(H)	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(C[3]C[3]HH)2{1|O<1>,2|C<3>,5|H<1>}	C[4,6](C[3,4]C[3,4]C[3]2)(C[4,6]C[3,4]C[6]H)(C[6]C[6,6a]O)(H){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	126.4463	0.663	4	126.4463	0.439	4	126.4463	0.439	4	126.9062	1.701	12	127.3524	1.986	22	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4,6]	C[3]	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[4,4,6]-4:C[3,4]-4:C[6]-3:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2	C[4,6](C[4,4,6]C[3,4]C[4,6]O[4])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(H)	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[4,6](C[4,4,6]C[3,4]C[4,6]O[4])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(H){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	128.0105	1.699	4	128.0105	2.887	4	128.0105	2.887	4	126.9062	1.701	12	127.3524	1.986	22	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4,6]	C[3]	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,6]-4:C[3,4]-4:C[6]-3:Cl-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2	C[4,6](C[4,6]C[3,4]C[6]Cl)(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(Cl)	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|Cl<1>,1|O<1>,2|C<3>,4|H<1>}	C[4,6](C[4,6]C[3,4]C[6]Cl)(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(Cl){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|Cl<1>,1|C<3>,3|C<4>}	126.2618	0.670	4	126.2618	0.449	4	126.2618	0.449	4	126.9062	1.701	12	127.3524	1.986	22	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3,3]	4:4:4:2:	4:3:1:1:	4:4:4:2:	C[3,3]-4:C[4]-4:C[4]-4:O[3]-2:	C[3,4]-4:N[4]-3:H-1:H-1:	C[3,4]-4:C[3]-4:C[3]-4:O[3]-2:	C[3,4](C[3,3]C[3]2O[3])(C[4]N[4]HH)2(O[3]C[3,3])	C[4](C[3,4]C[3,3]C[4]O[3])(N[4]C[4]C)(H)2	C[3,3](C[3,4]C[4]2O[3])(C[3]C[3]HH)2(O[3]C[3,4])	C[3,4](C[3,3]C[3]2O[3])(C[4]N[4]HH)2(O[3]C[3,3]){1|C<4>,4|H<1>}	C[4](C[3,4]C[3,3]C[4]O[3])(N[4]C[4]C)(H)2{2|C<4>,2|H<1>}	C[3,3](C[3,4]C[4]2O[3])(C[3]C[3]HH)2(O[3]C[3,4]){1|N<3>,4|H<1>}	130.3875	1.399	2	130.3875	1.958	2	130.3875	1.958	2	130.3875	1.958	2	130.3875	1.958	2	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3,6]	4:4:4:4:	4:4:1:1:	4:4:4:2:	C[3,4,6]-4:C[3,6]-4:C[4]-4:C-4:	C[4,6,6]-4:C[3,4]-4:H-1:H-1:	C[3,4,6]-4:C[3,4]-4:C[6]-4:O-2:	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)	C[4](C[4,6,6]C[3,4,6]C[6,6]C[6])(C[3,4]C[3,4,6]C[3,6]C)(H)2	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){2|H<1>,3|C<4>}	C[4](C[4,6,6]C[3,4,6]C[6,6]C[6])(C[3,4]C[3,4,6]C[3,6]C)(H)2{1|O<2>,3|H<1>,5|C<4>}	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>}	112.3790	0.000	1	112.3790	0.000	1	112.3790	0.000	1	112.3790	0.000	1	112.3790	0.000	1	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:3:2:	4:4:3:1:	4:2:3:1:	C[4]-4:C[3]-4:C[4]-3:O[3]-2:	C[3,4]-4:C[5]-4:N[4]-3:H-1:	C[3,4]-4:O[3]-2:N-3:H-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[4](C[3,4]C[3]C[4]O[3])(C[5]C[5]O[5]H)(N[4]C[6a]C[4])(H)	C[3](C[3,4]C[4]2O[3])(O[3]C[3,4])(NOO)(H)	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[4](C[3,4]C[3]C[4]O[3])(C[5]C[5]O[5]H)(N[4]C[6a]C[4])(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	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>}	135.8310	0.000	1	135.8310	0.000	1	135.8310	0.000	1	135.8310	0.000	1	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H)	C[4](C[3,4]C[3,4]C[3]H)(C[4]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H){2|H<1>}	C[4](C[3,4]C[3,4]C[3]H)(C[4]C[3,4]HH)(H)2{1|S<4>,2|H<1>}	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2{4|H<1>}	111.2190	0.025	2	111.2190	0.001	2	111.2190	0.001	2	111.2190	0.001	2	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:C[3,4]-4:C-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)	C[4](C[3,4]C[3,4]C[3]H)(C[4]C[3,4]CH)(H)2	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){1|C<4>,1|H<1>}	C[4](C[3,4]C[3,4]C[3]H)(C[4]C[3,4]CH)(H)2{1|C<2>,1|C<3>,1|H<1>}	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>}	110.0500	0.000	1	110.0500	0.000	1	110.0500	0.000	1	110.0500	0.000	1	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:2:	4:4:4:1:	4:4:3:1:	C[3,4]-4:C[3]-4:C[4]-4:C-2:	C[3,4]-4:C[4]-4:C-4:H-1:	C[3,4]-4:C[3,4]-4:C-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)	C[4](C[3,4]C[3,4]C[3]C)(C[4]C[3,4]HH)(CCHH)(H)	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){2|H<1>}	C[4](C[3,4]C[3,4]C[3]C)(C[4]C[3,4]HH)(CCHH)(H){1|C<3>,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){1|C<4>,3|H<1>}	111.5350	0.000	1	111.5350	0.000	1	111.5350	0.000	1	111.5350	0.000	1	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:3:	4:3:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[4]-4:N[4]-3:	C[3,4]-4:N[4]-3:H-1:H-1:	C[3,4]-4:C[3]-4:Cl-1:Cl-1:	C[3,4](C[3]C[3]Cl2)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C)	C[4](C[3,4]C[3]2N[4])(N[4]N[4]C)(H)2	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(Cl)2	C[3,4](C[3]C[3]Cl2)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C){1|C<3>}	C[4](C[3,4]C[3]2N[4])(N[4]N[4]C)(H)2{2|Cl<1>,1|C<3>,2|H<1>}	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(Cl)2{1|C<3>,1|N<3>,2|H<1>}	126.2570	0.000	1	126.2570	0.000	1	126.2570	0.000	1	127.9740	1.839	4	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:3:	4:3:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[4]-4:N[4]-3:	C[3,4]-4:N[4]-3:H-1:H-1:	C[3,4]-4:C[3]-4:F-1:F-1:	C[3,4](C[3]C[3]FF)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C)	C[4](C[3,4]C[3]2N[4])(N[4]N[4]C)(H)2	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){1|C<3>}	C[4](C[3,4]C[3]2N[4])(N[4]N[4]C)(H)2{1|C<3>,2|F<1>,2|H<1>}	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>}	129.2710	0.000	1	129.2710	0.000	1	129.2710	0.000	1	127.9740	1.839	4	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:3:	4:3:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[4]-4:N[4]-3:	C[3,4]-4:N[4]-3:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3]C[3]Cl2)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C)	C[4](C[3,4]C[3]2N[4])(N[4]N[4]C)(H)2	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]Cl2)(H)2	C[3,4](C[3]C[3]Cl2)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C){1|C<3>}	C[4](C[3,4]C[3]2N[4])(N[4]N[4]C)(H)2{2|Cl<1>,1|C<3>,2|H<1>}	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]Cl2)(H)2{1|C<3>,1|N<3>,2|H<1>}	128.8160	0.000	1	128.8160	0.000	1	128.1840	0.799	2	127.9740	1.839	4	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:3:	4:3:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[4]-4:N[4]-3:	C[3,4]-4:N[4]-3:H-1:H-1:	C[3,4]-4:C[3]-4:H-1: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)	C[4](C[3,4]C[3]2N[4])(N[4]N[4]C)(H)2	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]FF)(H)2	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>}	C[4](C[3,4]C[3]2N[4])(N[4]N[4]C)(H)2{1|C<3>,2|F<1>,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>}	127.5520	0.000	1	127.5520	0.000	1	128.1840	0.799	2	127.9740	1.839	4	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:3:	4:3:3:1:	4:4:1:1:	C[3]-4:C[4]-4:C[3]-4:C[4]-3:	C[3,4]-4:N[4]-3:C[6a]-3:H-1:	C[3]-4:C[3,4]-4:H-1: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)	C[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(C[6a]C[6a]2)(H)	C[3](C[3]C[3,4]C[6a]C)(C[3,4]C[3]C[4]2)(H)2	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[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(C[6a]C[6a]2)(H){1|O<1>,4|H<1>,6|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>}	131.0450	0.000	1	131.0450	0.000	1	131.0450	0.000	1	131.0450	0.000	1	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:3:	4:3:3:1:	4:4:3:3:	C[3]-4:C[4]-4:C[3]-4:C[4]-3:	C[3,4]-4:N[4]-3:C[6a]-3:H-1:	C[3,4]-4:C[3]-4:C[6a]-3:C-3:	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[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(C[6a]C[6a]2)(H)	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){5|C<3>}	C[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(C[6a]C[6a]2)(H){1|O<1>,4|H<1>,6|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>}	130.8450	0.000	1	130.8450	0.000	1	130.8450	0.000	1	130.8450	0.000	1	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:3:	4:3:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C[4]-4:C[4]-3:	C[3,4]-4:N[4]-3:C-4:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3]C[3]HH)2(C[4]N[4]CH)(C[4]N[4]O)	C[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(CH3)(H)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	C[3,4](C[3]C[3]HH)2(C[4]N[4]CH)(C[4]N[4]O){1|C<3>}	C[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(CH3)(H){1|O<1>,2|C<3>,4|H<1>}	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>}	130.1035	1.255	2	130.1035	1.575	2	130.1035	1.575	2	130.1035	1.575	2	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[4]-4:C[4]-3:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3]C[3]CH)(C[3]C[3]HH)(C[4]C[4]HH)(C[4]C[4]C)	C[4](C[3,4]C[3]2C[4])(C[4]C[4]HH)(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]CH)(H)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[4](C[3,4]C[3]2C[4])(C[4]C[4]HH)(H)2{1|C<3>,1|C<4>,3|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>}	126.7350	0.000	1	126.7350	0.000	1	126.7350	0.000	1	126.7350	0.000	1	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:3:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:C[4]-4:C[4]-3:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C-4:H-1:	C[3,4](C[3]C[3]CH)(C[3]C[3]HH)(C[4]C[4]HH)(C[4]C[4]C)	C[4](C[3,4]C[3]2C[4])(C[4]C[4]HH)(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H)	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[4](C[3,4]C[3]2C[4])(C[4]C[4]HH)(H)2{1|C<3>,1|C<4>,3|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>}	123.9320	0.000	1	123.9320	0.000	1	123.9320	0.000	1	123.9320	0.000	1	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3,4]-4:C[3]-4:C[4]-4:S-4:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO)	C[4](C[3,4]C[3,4]C[3]S)(C[4]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO){2|H<1>}	C[4](C[3,4]C[3,4]C[3]S)(C[4]C[3,4]HH)(H)2{3|H<1>}	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2{4|H<1>}	111.7835	0.340	2	111.7835	0.116	2	111.7835	0.116	2	124.0340	45.911	10	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4,6]-4:C[4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[4,6]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]HH)(C[3]C[3]HH)2	C[4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]C)(H)2	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]HH)(C[3]C[3]HH)2{1|C<4>,5|C<3>}	C[4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]C)(H)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	127.5315	3.443	4	127.5315	11.855	4	127.5315	11.855	4	124.0340	45.911	10	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4]-4:C[4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4]C[3,4]HH)2(C[3]C[3]HH)2	C[4](C[3,4]C[3]2C[4])2(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	C[3,4](C[4]C[3,4]HH)2(C[3]C[3]HH)2{2|C<4>}	C[4](C[3,4]C[3]2C[4])2(H)2{10|H<1>}	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2{1|C<4>,4|H<1>}	126.6617	0.523	4	126.6617	0.273	4	126.6617	0.273	4	124.0340	45.911	10	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[4,5]-4:C[4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[4,5]-4:C-3:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2	C[4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]N[5]C)(COO)(H)	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2{1|N<3>,5|C<3>}	C[4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]N[5]C)(COO)(H){3|C<3>,5|H<1>}	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,1|H<1>,3|C<3>}	127.9165	2.546	2	127.9165	6.484	2	127.9165	6.484	2	127.9165	6.484	2	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,4]	C[4]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[4,5]-4:C[4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[4,5]-4:C-4:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2	C[4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]N[5]C)(CHHO)(H)	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2{1|C<4>,1|N<3>,4|C<3>}	C[4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]N[5]C)(CHHO)(H){3|C<3>,5|H<1>}	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	127.2290	2.746	4	127.2290	7.540	4	127.2290	7.540	4	127.2290	7.540	4	124.8259	51.965	31	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,5]	C[4,5]	C[3]	4:4:4:4:	4:4:4:2:	4:4:1:1:	C[4,5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3,5]-4:C[4]-4:C[4]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[4,5]C[4]2O[5])(C[5]C[6a]C[5]O)(C[3]C[3]HH)2	C[4,5](C[3,5]C[3]2C[5])(C[4]C[4]HH)2(O[5]C[5])	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[4,5]C[4]2O[5])(C[5]C[6a]C[5]O)(C[3]C[3]HH)2{1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[4,5](C[3,5]C[3]2C[5])(C[4]C[4]HH)2(O[5]C[5]){1|C<3>,1|O<1>,1|O<2>,6|H<1>}	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{2|C<3>,2|C<4>,2|O<2>}	120.7410	2.587	2	120.7410	6.690	2	120.7410	6.690	2	120.7410	6.690	2	121.9412	4.166	4	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,5]	C[4,5]	C[3]	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[4,5]-4:C[3]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[4]-4:C[4]-4:N[5]-3:	C[3,5]-4:C[3]-4:F-1:F-1:	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)	C[4,5](C[3,5]C[3]2C[5])(C[4]O[4]HH)2(N[5]C[5]C)	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){1|C<4>,1|O<2>,6|H<1>}	C[4,5](C[3,5]C[3]2C[5])(C[4]O[4]HH)2(N[5]C[5]C){2|F<1>,6|H<1>}	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>}	122.9910	0.000	1	122.9910	0.000	1	122.9910	0.000	1	123.1415	0.045	2	121.9412	4.166	4	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,5]	C[4,5]	C[3]	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[4,5]-4:C[3]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[4]-4:C[4]-4:N[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	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)	C[4,5](C[3,5]C[3]2C[5])(C[4]O[4]HH)2(N[5]C[5]C)	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]FF)(H)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){1|C<4>,1|O<2>,6|H<1>}	C[4,5](C[3,5]C[3]2C[5])(C[4]O[4]HH)2(N[5]C[5]C){2|F<1>,6|H<1>}	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>}	123.2920	0.000	1	123.2920	0.000	1	123.2920	0.000	1	123.1415	0.045	2	121.9412	4.166	4	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,6,6]	C[4,6,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3,6,6]-4:C[3]-4:C[4,6,6]-4:C-4:	C[3,6,6]-4:C[4,6]-4:C[4,6]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C[6a]-3:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3)	C[4,6,6](C[3,6,6]C[3,6,6]C[3]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H)	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)(C[6a]C[5,6a]C[6a])(H)	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3){2|C<3>,3|C<4>,4|H<1>}	C[4,6,6](C[3,6,6]C[3,6,6]C[3]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H){1|C<3>,1|C<4>,3|H<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)(C[6a]C[5,6a]C[6a])(H){2|C<3>,4|C<4>,4|H<1>}	120.5180	0.000	1	120.5180	0.000	1	120.5180	0.000	1	118.2682	1.718	5	118.2682	1.718	5	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,6,6]	C[4,6,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3,6,6]-4:C[4,6,6]-4:C[3]-4:C-4:	C[3,6,6]-4:C[4,6]-4:C[4,6]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C-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)	C[4,6,6](C[3,6,6]C[3,6,6]C[3]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H)	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){3|C<4>,4|H<1>}	C[4,6,6](C[3,6,6]C[3,6,6]C[3]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H){1|C<3>,1|C<4>,3|H<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){3|C<4>,3|H<1>}	117.7057	0.426	4	117.7057	0.181	4	117.7057	0.181	4	118.2682	1.718	5	118.2682	1.718	5	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,6]	C[4,6]	C[3]	3:4:4:4:	4:4:4:3:	4:4:1:1:	C[6,6a]-3:C[4,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[4]-4:C[4]-4:N[6]-3:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]2N[6])(C[3]C[3]HH)2	C[4,6](C[3,6]C[6,6a]C[3]2)(C[4]C[4]HH)2(N[6]C[6]H)	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]2N[6])(C[3]C[3]HH)2{1|C<4>,3|C<3>,6|H<1>}	C[4,6](C[3,6]C[6,6a]C[3]2)(C[4]C[4]HH)2(N[6]C[6]H){1|O<1>,2|C<3>,6|H<1>}	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2{1|N<3>,2|C<3>,2|C<4>}	119.1532	0.737	4	119.1532	0.543	4	119.1532	0.543	4	119.1532	0.543	4	119.1687	0.472	7	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3,6]	C[4,6]	C[3]	4:4:4:2:	4:4:4:4:	4:2:1:1:	C[4,6]-4:C[4,6]-4:C[3]-4:O[3]-2:	C[3,6]-4:C[3,6]-4:C[4]-4:C[4]-4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3,6](C[4,6]C[3,6]C[4]2)2(C[3]O[3]HH)(O[3]C[3])	C[4,6](C[3,6]C[4,6]C[3]O[3])2(C[4]C[4]HH)2	C[3](C[3,6]C[4,6]2O[3])(O[3]C[3,6])(H)2	C[3,6](C[4,6]C[3,6]C[4]2)2(C[3]O[3]HH)(O[3]C[3]){2|O<2>,5|C<4>,8|H<1>}	C[4,6](C[3,6]C[4,6]C[3]O[3])2(C[4]C[4]HH)2{5|C<4>,6|H<1>}	C[3](C[3,6]C[4,6]2O[3])(O[3]C[3,6])(H)2{6|C<4>}	119.1893	0.776	3	119.1893	0.601	3	119.1893	0.601	3	119.1893	0.601	3	119.1687	0.472	7	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3]	C[4]	C[3]	4:4:2:1:	3:4:4:1:	4:2:4:1:	C[4]-4:C[3]-4:O[3]-2:H-1:	C[4,6a]-3:C[3]-4:C[4]-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3](C[4]C[4,6a]C[4]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[4](C[4,6a]C[4,6a]C[6a])(C[3]C[3]O[3]H)(C[4]C[4,6a]CH)(H)	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H)	C[3](C[4]C[4,6a]C[4]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|H<1>,2|C<3>}	C[4](C[4,6a]C[4,6a]C[6a])(C[3]C[3]O[3]H)(C[4]C[4,6a]CH)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	121.7120	0.000	1	121.7120	0.000	1	121.7120	0.000	1	121.7120	0.000	1	122.0731	2.936	7	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3]	C[4]	C[3]	4:4:2:1:	4:4:3:1:	4:2:4:1:	C[4]-4:C[3]-4:O[3]-2:H-1:	C[4]-4:C[3]-4:C[4]-3:Br-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3](C[4]C[4]2Br)(C[3]O[3]CH)(O[3]C[3])(H)	C[4](C[4]C[6a]N[4]H)(C[3]C[3]O[3]H)(C[4]N[4]O)(Br)	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H)	C[3](C[4]C[4]2Br)(C[3]O[3]CH)(O[3]C[3])(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[4](C[4]C[6a]N[4]H)(C[3]C[3]O[3]H)(C[4]N[4]O)(Br){1|H<1>,2|C<3>,2|C<4>}	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H){1|Br<1>,1|C<3>,1|C<4>}	122.4140	0.148	2	122.4140	0.022	2	122.4140	0.022	2	122.4140	0.022	2	122.0731	2.936	7	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3]	C[4]	C[3]	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[4]-4:C[3]-4:C[3]-4:H-1:	C[4,5]-4:C[4]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[4]C[4,5]C[4]H)(C[3]C[3]HH)2(H)	C[4](C[4,5]C[5,6a]C[4,5]H)(C[4]C[4,5]C)(C[3]C[3]2H)(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	C[3](C[4]C[4,5]C[4]H)(C[3]C[3]HH)2(H){1|C<4>,1|H<1>,2|C<3>}	C[4](C[4,5]C[5,6a]C[4,5]H)(C[4]C[4,5]C)(C[3]C[3]2H)(H){1|N<3>,2|C<3>,5|H<1>}	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	119.9920	1.034	2	119.9920	1.069	2	119.9920	1.069	2	119.9920	1.069	2	122.0731	2.936	7	124.8774	29.473	107
486	478	486	0:SP3_SP3_SP3	C[3]	C[4]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[4]-4:C[3]-4:C[3]-4:H-1:	C[4,6,6]-4:C[4]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[4]C[4,6,6]C[4]H)(C[3]C[3]CH)2(H)	C[4](C[4,6,6]C[4,6,6]C[5,3x6]H)(C[4]C[4,6,6]CH)(C[3]C[3]2H)(H)	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){2|H<1>,3|C<4>}	C[4](C[4,6,6]C[4,6,6]C[5,3x6]H)(C[4]C[4,6,6]CH)(C[3]C[3]2H)(H){2|C<3>,3|C<4>,4|H<1>}	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H){1|H<1>,2|C<4>}	123.9940	0.349	2	123.9940	0.122	2	123.9940	0.122	2	123.9940	0.122	2	122.0731	2.936	7	124.8774	29.473	107
486	478	486	4:SP3_SP3_SP3	C[3,4,5,6]	C[4,4,5,6,6]	C[3,4,5,6]	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3,4,5,6]-4:C[3,5,5,6,6]-4:C[4,4,5,6,6]-4:C-4:	C[3,4,5,6]-4:C[3,4,5,6]-4:C[4,4,5,6,6]-4:C-4:	C[3,4,5,6]-4:C[3,5,5,6,6]-4:C[4,4,5,6,6]-4:C-4:	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3)	C[4,4,5,6,6](C[3,4,5,6]C[3,5,5,6,6]C[3,4,5,6]C)2(C[4,4,5,6,6]C[3,4,5,6]2C)(CH3)	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3)	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3){4|C<4>}	C[4,4,5,6,6](C[3,4,5,6]C[3,5,5,6,6]C[3,4,5,6]C)2(C[4,4,5,6,6]C[3,4,5,6]2C)(CH3){4|C<4>}	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3){4|C<4>}	90.6751	0.144	7	90.6751	0.021	7	90.6751	0.021	7	90.6751	0.021	7	90.6751	0.021	7	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4,6]	C[4,6,6]	C[3,4,6]	4:4:4:1:	4:4:4:3:	4:4:4:3:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[4,6,6]-4:C[6]-4:N[6]-3:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:N[6]-3:	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)	C[4,6,6](C[3,4,6]C[3,4,6]C[3,6]H)(C[4,6,6]C[3,4,6]C[6,6]H)(C[6]C[6]HH)(N[6]C[6]C)	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){2|C<3>,4|C<4>,5|H<1>}	C[4,6,6](C[3,4,6]C[3,4,6]C[3,6]H)(C[4,6,6]C[3,4,6]C[6,6]H)(C[6]C[6]HH)(N[6]C[6]C){1|N<3>,1|O<2>,3|C<4>,5|H<1>}	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>}	89.0455	0.000	1	89.0455	0.000	1	89.0455	0.000	1	89.0455	0.000	1	90.8581	6.571	2	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4,6]	C[4,6,6]	C[3,4,6]	4:4:4:3:	4:4:4:1:	4:4:4:1:	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[6,6]-4:H-1:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:H-1:	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[4,6,6](C[3,4,6]C[3,4,6]C[3,6]N[6])(C[4,6,6]C[3,4,6]C[6]N[6])(C[6,6]C[6,6]HH)(H)	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)	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[4,6,6](C[3,4,6]C[3,4,6]C[3,6]N[6])(C[4,6,6]C[3,4,6]C[6]N[6])(C[6,6]C[6,6]HH)(H){1|O<2>,2|C<3>,4|C<4>,4|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>}	92.6707	0.000	1	92.6707	0.000	1	92.6707	0.000	1	92.6707	0.000	1	90.8581	6.571	2	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4,6]	C[4,6,6]	C[3,4]	4:4:4:1:	4:4:4:4:	4:4:4:4:	C[4,6,6]-4:C[3,4]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[4]-4:C[6,6]-4:C[6]-4:	C[3,4,6]-4:C[3,6]-4:C[4]-4:C-4:	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)	C[4,6,6](C[3,4,6]C[3,4]C[3,6]H)(C[4]C[3,4]HH)(C[6,6]C[6]2C)(C[6]C[6]HH)	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)	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>}	C[4,6,6](C[3,4,6]C[3,4]C[3,6]H)(C[4]C[3,4]HH)(C[6,6]C[6]2C)(C[6]C[6]HH){2|O<2>,3|C<4>,5|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>}	90.6688	0.000	1	90.6688	0.000	1	90.6688	0.000	1	90.6688	0.000	1	90.6688	0.000	1	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4,3x6]	C[3,4]	4:4:4:4:	4:4:4:3:	4:4:4:4:	C[4,3x6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,3x6]-4:C[3,4]-4:C[3x6]-4:C[6]-3:	C[4,3x6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2	C[4,3x6](C[4,3x6]C[3,4]C[3x6]C[6])(C[3,4]C[3,4]C[3]2)(C[3x6]C[6,6]2H)(C[6]C[6,6a]O)	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2{1|O<1>,2|C<4>,3|C<3>,5|H<1>}	C[4,3x6](C[4,3x6]C[3,4]C[3x6]C[6])(C[3,4]C[3,4]C[3]2)(C[3x6]C[6,6]2H)(C[6]C[6,6a]O){1|O<1>,3|C<3>,3|C<4>,8|H<1>}	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2{1|O<1>,2|C<4>,3|C<3>,5|H<1>}	90.9508	0.012	2	90.9508	0.000	2	90.9508	0.000	2	90.9508	0.000	2	90.9508	0.000	2	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4,4,5]	C[3,4]	4:4:2:1:	4:4:4:4:	4:4:2:1:	C[4,4,5]-4:C[3,4]-4:O[3]-2:H-1:	C[3,4]-4:C[4,4]-4:C[4,5]-4:C[5]-4:	C[3,4]-4:C[4,4]-4:O[3]-2:H-1:	C[3,4](C[4,4,5]C[4,4]C[4,5]C[5])(C[3,4]C[4,4]O[3]H)(O[3]C[3,4])(H)	C[4,4,5](C[3,4]C[3,4]O[3]H)(C[4,4]C[3,4]C[4]H)(C[4,5]C[4]C[5]H)(C[5]O[5]HH)	C[3,4](C[3,4]C[4,4,5]O[3]H)(C[4,4]C[4,4,5]C[4]H)(O[3]C[3,4])(H)	C[3,4](C[4,4,5]C[4,4]C[4,5]C[5])(C[3,4]C[4,4]O[3]H)(O[3]C[3,4])(H){1|O<2>,2|C<4>,4|H<1>}	C[4,4,5](C[3,4]C[3,4]O[3]H)(C[4,4]C[3,4]C[4]H)(C[4,5]C[4]C[5]H)(C[5]O[5]HH){1|C<3>,4|H<1>}	C[3,4](C[3,4]C[4,4,5]O[3]H)(C[4,4]C[4,4,5]C[4]H)(O[3]C[3,4])(H){1|C<3>,1|H<1>,2|C<4>}	91.5090	0.000	1	91.5090	0.000	1	91.5090	0.000	1	91.5090	0.000	1	91.5090	0.000	1	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4,4,6]	C[3,4]	4:4:4:4:	4:4:4:2:	4:4:4:4:	C[4,4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,6]-4:C[3,4]-4:C[4,6]-4:O[4]-2:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2	C[4,4,6](C[4,6]C[6,6a]C[4]O)(C[3,4]C[3,4]C[3]2)(C[4,6]C[3,4]C[6]H)(O[4]C[4])	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[4,4,6](C[4,6]C[6,6a]C[4]O)(C[3,4]C[3,4]C[3]2)(C[4,6]C[3,4]C[6]H)(O[4]C[4]){1|O<1>,2|C<3>,4|C<4>,4|H<1>}	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	89.5965	0.887	2	89.5965	0.786	2	89.5965	0.786	2	89.5965	0.786	2	89.5965	0.786	2	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4,4]	C[3,4]	4:4:2:1:	4:4:4:1:	4:4:2:1:	C[3,4]-4:C[4,4]-4:O[3]-2:H-1:	C[4,4,5]-4:C[3,4]-4:C[4]-4:H-1:	C[4,4,5]-4:C[3,4]-4:O[3]-2:H-1:	C[3,4](C[3,4]C[4,4,5]O[3]H)(C[4,4]C[4,4,5]C[4]H)(O[3]C[3,4])(H)	C[4,4](C[4,4,5]C[3,4]C[4,5]C[5])(C[3,4]C[3,4]O[3]H)(C[4]C[4,5]CH)(H)	C[3,4](C[4,4,5]C[4,4]C[4,5]C[5])(C[3,4]C[4,4]O[3]H)(O[3]C[3,4])(H)	C[3,4](C[3,4]C[4,4,5]O[3]H)(C[4,4]C[4,4,5]C[4]H)(O[3]C[3,4])(H){1|C<3>,1|H<1>,2|C<4>}	C[4,4](C[4,4,5]C[3,4]C[4,5]C[5])(C[3,4]C[3,4]O[3]H)(C[4]C[4,5]CH)(H){1|C<4>,1|O<2>,4|H<1>}	C[3,4](C[4,4,5]C[4,4]C[4,5]C[5])(C[3,4]C[4,4]O[3]H)(O[3]C[3,4])(H){1|O<2>,2|C<4>,4|H<1>}	92.6339	0.000	1	92.6339	0.000	1	92.6339	0.000	1	92.6339	0.000	1	92.6339	0.000	1	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4,5,6]	C[3,4]	4:4:4:4:	4:4:3:2:	4:4:4:4:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,5,6]-4:C[3,4]-4:C[6]-3:O[5]-2:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[4,5,6](C[4,5,6]C[3,4]C[5]C[6])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(O[5]C[5])	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,4|C<3>,4|H<1>}	C[4,5,6](C[4,5,6]C[3,4]C[5]C[6])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(O[5]C[5]){1|O<1>,3|C<3>,3|C<4>,4|H<1>}	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,1|O<2>,4|C<3>,4|H<1>}	90.8626	0.000	1	90.8626	0.000	1	90.8626	0.000	1	90.8626	0.000	1	90.6551	0.086	2	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4,5,6]	C[3,4]	4:4:4:4:	4:4:3:3:	4:4:4:4:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,5,6]-4:C[3,4]-4:C[6]-3:C[5]-3:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[4,5,6](C[4,5,6]C[3,4]C[6]O[5])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(C[5]C[5]C)	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,1|O<2>,4|C<3>,4|H<1>}	C[4,5,6](C[4,5,6]C[3,4]C[6]O[5])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(C[5]C[5]C){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,4|C<3>,4|H<1>}	90.4477	0.000	1	90.4477	0.000	1	90.4477	0.000	1	90.4477	0.000	1	90.6551	0.086	2	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4,5]	C[3,4]	4:4:4:4:	3:4:2:3:	4:4:4:2:	C[4,5]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[5,6a]-3:C[3,4]-4:O[4]-2:C[5]-3:	C[3,4]-4:C[3]-4:C[3]-4:O[4]-2:	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(C[3]C[3]HH)2	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3,4]C[3]2)(O[4]C[3,4])(C[5]N[5]O)	C[3,4](C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2(O[4]C[4,5])	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(C[3]C[3]HH)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[3,4]C[3,4]C[3]2)(O[4]C[3,4])(C[5]N[5]O){2|C<4>,3|C<3>,5|H<1>}	C[3,4](C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2(O[4]C[4,5]){2|C<3>,4|H<1>}	86.6760	0.000	1	86.6760	0.000	1	86.6760	0.000	1	86.6760	0.000	1	86.6760	0.000	1	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4,6]	C[3,4]	4:4:4:4:	4:2:3:3:	4:4:4:2:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:O[4]-2:C[6]-3:C[6]-3:	C[3,4]-4:C[3]-4:C[3]-4:O[4]-2:	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(C[3]C[3]HH)2	C[4,6](C[3,4]C[3,4]C[3]2)(O[4]C[3,4])(C[6]C[6]H)2	C[3,4](C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2(O[4]C[4,6])	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(C[3]C[3]HH)2{2|C<3>,6|H<1>}	C[4,6](C[3,4]C[3,4]C[3]2)(O[4]C[3,4])(C[6]C[6]H)2{2|Cl<1>,1|C<3>,2|C<4>,4|H<1>}	C[3,4](C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2(O[4]C[4,6]){2|C<3>,4|H<1>}	87.0187	0.000	1	87.0187	0.000	1	87.0187	0.000	1	87.0187	0.000	1	89.9458	2.565	7	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4,6]	C[3,4]	4:4:4:4:	4:4:3:1:	4:4:4:4:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[4,6]-4:C[6]-3:H-1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(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]H)(C[6]C[6,6a]O)(H)	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(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]H)(C[3]C[3]HH)2{1|O<1>,2|C<3>,5|H<1>}	C[4,6](C[3,4]C[3,4]C[3]2)(C[4,6]C[3,4]C[6]H)(C[6]C[6,6a]O)(H){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(C[3]C[3]HH)2{1|O<1>,2|C<3>,5|H<1>}	90.7338	0.099	2	90.7338	0.010	2	90.7338	0.010	2	90.4336	1.078	6	89.9458	2.565	7	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4,6]	C[3,4]	4:4:4:4:	4:4:3:1:	4:4:4:4:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[4,4,6]-4:C[3,4]-4:C[6]-3:H-1:	C[4,4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2	C[4,6](C[4,4,6]C[3,4]C[4,6]O[4])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(H)	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[4,6](C[4,4,6]C[3,4]C[4,6]O[4])(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(H){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|C<4>,1|O<2>,2|C<3>,5|H<1>}	89.2109	0.266	2	89.2109	0.071	2	89.2109	0.071	2	90.4336	1.078	6	89.9458	2.565	7	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4,6]	C[3,4]	4:4:4:4:	4:4:3:1:	4:4:4:4:	C[4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,6]-4:C[3,4]-4:C[6]-3:Cl-1:	C[4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2	C[4,6](C[4,6]C[3,4]C[6]Cl)(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(Cl)	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|Cl<1>,1|O<1>,2|C<3>,4|H<1>}	C[4,6](C[4,6]C[3,4]C[6]Cl)(C[3,4]C[3,4]C[3]2)(C[6]C[6,6a]O)(Cl){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|Cl<1>,1|O<1>,2|C<3>,4|H<1>}	91.3561	0.662	2	91.3561	0.439	2	91.3561	0.439	2	90.4336	1.078	6	89.9458	2.565	7	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4]	C[3,4,6]	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[3,4,6]-4:C[3,6]-4:C[4]-4:C-4:	C[4,6,6]-4:C[3,4]-4:H-1:H-1:	C[4,6,6]-4:C[3,4]-4:C[3,6]-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)	C[4](C[4,6,6]C[3,4,6]C[6,6]C[6])(C[3,4]C[3,4,6]C[3,6]C)(H)2	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)	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>}	C[4](C[4,6,6]C[3,4,6]C[6,6]C[6])(C[3,4]C[3,4,6]C[3,6]C)(H)2{1|O<2>,3|H<1>,5|C<4>}	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>}	89.7781	0.000	1	89.7781	0.000	1	89.7781	0.000	1	89.7781	0.000	1	89.7781	0.000	1	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4]	C[3,4]	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[4]-4:C-2:	C[3,4](C[3,4]C[3]C[4]C)(C[3]C[3,4]CH)(C[4]C[4]HH)(H)	C[4](C[3,4]C[3,4]C[3]H)(C[4]C[3,4]CH)(H)2	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]CH)(C[4]C[4]CH)(CN)	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[4](C[3,4]C[3,4]C[3]H)(C[4]C[3,4]CH)(H)2{1|C<2>,1|C<3>,1|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>}	90.1027	0.000	1	90.1027	0.000	1	90.1027	0.000	1	90.1027	0.000	1	90.3408	0.436	6	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4]	C[3,4]	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[4]-4:S-4:	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H)	C[4](C[3,4]C[3,4]C[3]H)(C[4]C[3,4]HH)(H)2	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO)	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H){2|H<1>}	C[4](C[3,4]C[3,4]C[3]H)(C[4]C[3,4]HH)(H)2{1|S<4>,2|H<1>}	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO){2|H<1>}	89.6981	0.088	2	89.6981	0.008	2	89.6981	0.008	2	89.6981	0.008	2	90.3408	0.436	6	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4]	C[3,4]	4:4:4:2:	4:4:4:1:	4:4:4:1:	C[3,4]-4:C[3]-4:C[4]-4:C-2:	C[3,4]-4:C[4]-4:C-4:H-1:	C[3,4]-4:C[3]-4:C[4]-4: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)	C[4](C[3,4]C[3,4]C[3]C)(C[4]C[3,4]HH)(CCHH)(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[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[4](C[3,4]C[3,4]C[3]C)(C[4]C[3,4]HH)(CCHH)(H){1|C<3>,2|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>}	90.2984	0.000	1	90.2984	0.000	1	90.2984	0.000	1	90.2984	0.000	1	90.3408	0.436	6	90.3569	1.565	33
486	478	486	4:SP3_SP3_SP3	C[3,4]	C[4]	C[3,4]	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[3,4]-4:C[3]-4:C[4]-4:S-4:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO)	C[4](C[3,4]C[3,4]C[3]S)(C[4]C[3,4]HH)(H)2	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H)	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO){2|H<1>}	C[4](C[3,4]C[3,4]C[3]S)(C[4]C[3,4]HH)(H)2{3|H<1>}	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H){2|H<1>}	91.1238	0.251	2	91.1238	0.063	2	91.1238	0.063	2	91.1238	0.063	2	90.3408	0.436	6	90.3569	1.565	33
486	478	486	5:SP3_SP3_SP3	C[3,4,5,6]	C[4,5,5,6]	C[3,4,5,6]	4:4:4:1:	4:4:3:4:	4:4:4:3:	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:C[4,4,5,5]-4:C[5,6]-3:C-4:	C[3,4,5,6]-4:P[3,4,4]-4:C[4,5,5,6]-4:C-3:	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[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]H)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3)	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){1|C<3>,3|C<4>}	C[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]H)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|W<6>,2|C<4>}	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>}	103.2310	0.508	2	103.2310	0.258	2	103.2310	0.258	2	103.2310	0.258	2	103.9285	0.881	4	104.3174	7.289	7
486	478	486	5:SP3_SP3_SP3	C[3,4,5,6]	C[4,5,5,6]	C[3,4,5,6]	4:4:4:3:	4:4:3:4:	4:4:4:1:	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:C[4,4,5,5]-4:C[5,6]-3:C-4:	C[3,4,5,6]-4:P[3,4,4]-4:C[4,5,5,6]-4:H-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[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]C)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3)	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[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[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]C)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|W<6>,2|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>}	104.6260	0.663	2	104.6260	0.440	2	104.6260	0.440	2	104.6260	0.440	2	103.9285	0.881	4	104.3174	7.289	7
486	478	486	5:SP3_SP3_SP3	C[3,4,5]	C[4,5,6]	C[3,4,5]	3:4:4:3:	4:4:4:1:	4:3:3:1:	N[3,4,4]-3:C[3,4,5]-4:C[4,5,6]-4:C[6a]-3:	C[3,4,5]-4:C[4,4,5,6]-4:C[6]-4:H-1:	C[3,4,5]-4:N[3,4,4]-3:C[4,5]-3:H-1:	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[4,5,6](C[3,4,5]C[3,4,5]N[3,4,4]C[6a])(C[4,4,5,6]N[3,4,4]C[4,5]C[6])(C[6]C[6]HH)(H)	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){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[4,5,6](C[3,4,5]C[3,4,5]N[3,4,4]C[6a])(C[4,4,5,6]N[3,4,4]C[4,5]C[6])(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|C<3>,5|H<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){1|H<1>,2|C<3>,2|C<4>}	109.9570	0.000	1	109.9570	0.000	1	109.9570	0.000	1	109.9570	0.000	1	109.9570	0.000	1	104.3174	7.289	7
486	478	486	5:SP3_SP3_SP3	C[3,4,5]	C[4,5,6]	C[3,5,6]	4:4:4:4:	4:4:3:4:	4:4:3:4:	C[3,5,6]-4:P[3,4,6]-4:C[4,5,6]-4:C-4:	C[3,4,5]-4:P[4,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:P[3,4,6]-4:C[5,6]-3:C-4:	C[3,4,5](C[3,5,6]P[3,4,6]C[5,6]C)(P[3,4,6]C[3,5,6]P[4,6]W)(C[4,5,6]C[5,6]P[4,6]C)(CH3)	C[4,5,6](C[3,4,5]C[3,5,6]P[3,4,6]C)(P[4,6]P[3,4,6]C[5]W)(C[5,6]C[5,6]C)(CH3)	C[3,5,6](C[3,4,5]C[4,5,6]P[3,4,6]C)(P[3,4,6]C[3,4,5]P[4,6]W)(C[5,6]C[5,6]C)(CH3)	C[3,4,5](C[3,5,6]P[3,4,6]C[5,6]C)(P[3,4,6]C[3,5,6]P[4,6]W)(C[4,5,6]C[5,6]P[4,6]C)(CH3){1|W<6>,3|C<4>}	C[4,5,6](C[3,4,5]C[3,5,6]P[3,4,6]C)(P[4,6]P[3,4,6]C[5]W)(C[5,6]C[5,6]C)(CH3){1|W<6>,2|C<3>,3|C<4>}	C[3,5,6](C[3,4,5]C[4,5,6]P[3,4,6]C)(P[3,4,6]C[3,4,5]P[4,6]W)(C[5,6]C[5,6]C)(CH3){1|W<6>,3|C<4>}	101.8630	0.000	1	101.8630	0.000	1	101.8630	0.000	1	102.2755	0.340	2	102.2755	0.340	2	104.3174	7.289	7
486	478	486	5:SP3_SP3_SP3	C[3,4,5]	C[4,5,6]	C[3,5,6]	4:4:4:4:	4:4:3:4:	4:4:3:4:	Si[3,4,6]-4:C[3,5,6]-4:C[4,5,6]-4:C-4:	C[3,4,5]-4:Si[4,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:Si[3,4,6]-4:C[5,6]-3: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)	C[4,5,6](C[3,4,5]Si[3,4,6]C[3,5,6]C)(Si[4,6]Si[3,4,6]ClN)(C[5,6]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)	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[4,5,6](C[3,4,5]Si[3,4,6]C[3,5,6]C)(Si[4,6]Si[3,4,6]ClN)(C[5,6]C[5,6]C)(CH3){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>}	102.6880	0.000	1	102.6880	0.000	1	102.6880	0.000	1	102.2755	0.340	2	102.2755	0.340	2	104.3174	7.289	7
486	478	486	6:SP3_SP3_SP3	C[3,3x6]	C[4,6,6]	C[3,6,6]	4:3:4:4:	4:4:4:1:	4:3:4:1:	C[3,6,6]-4:N[3,6]-3:C[4,6,6]-4:C[6]-4:	C[3,3x6]-4:C[4,6]-4:C[4,6]-4:H-1:	C[3,3x6]-4:N[3,6]-3:C[6,6]-4:H-1:	C[3,3x6](C[3,6,6]C[6,6]N[3,6]H)(N[3,6]C[3,6,6]C[6])(C[4,6,6]C[4,6]2H)(C[6]C[6]HH)	C[4,6,6](C[3,3x6]C[3,6,6]N[3,6]C[6])(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H)	C[3,6,6](C[3,3x6]C[4,6,6]N[3,6]C[6])(N[3,6]C[3,3x6]C[6])(C[6,6]C[4,6,6]HH)(H)	C[3,3x6](C[3,6,6]C[6,6]N[3,6]H)(N[3,6]C[3,6,6]C[6])(C[4,6,6]C[4,6]2H)(C[6]C[6]HH){1|O<1>,1|O<2>,3|C<4>,6|H<1>}	C[4,6,6](C[3,3x6]C[3,6,6]N[3,6]C[6])(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H){1|C<3>,2|C<4>,4|H<1>}	C[3,6,6](C[3,3x6]C[4,6,6]N[3,6]C[6])(N[3,6]C[3,3x6]C[6])(C[6,6]C[4,6,6]HH)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	114.2520	0.000	1	114.2520	0.000	1	114.2520	0.000	1	114.2520	0.000	1	114.2520	0.000	1	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,4,5,6]	C[4,4,5,6,6]	C[3,5,5,6,6]	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3,4,5,6]-4:C[3,5,5,6,6]-4:C[4,4,5,6,6]-4:C-4:	C[3,4,5,6]-4:C[3,4,5,6]-4:C[4,4,5,6,6]-4:C-4:	C[3,4,5,6]-4:C[3,4,5,6]-4:C[3,5,5,6,6]-4:C-4:	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3)	C[4,4,5,6,6](C[3,4,5,6]C[3,5,5,6,6]C[3,4,5,6]C)2(C[4,4,5,6,6]C[3,4,5,6]2C)(CH3)	C[3,5,5,6,6](C[3,4,5,6]C[4,4,5,6,6]C[3,4,5,6]C)2(C[3,5,5,6,6]C[3,4,5,6]2C)(CH3)	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3){4|C<4>}	C[4,4,5,6,6](C[3,4,5,6]C[3,5,5,6,6]C[3,4,5,6]C)2(C[4,4,5,6,6]C[3,4,5,6]2C)(CH3){4|C<4>}	C[3,5,5,6,6](C[3,4,5,6]C[4,4,5,6,6]C[3,4,5,6]C)2(C[3,5,5,6,6]C[3,4,5,6]2C)(CH3){4|C<4>}	101.0045	0.195	8	101.0045	0.038	8	101.0045	0.038	8	101.0045	0.038	8	101.0045	0.038	8	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,4,6]	C[4,4,6]	C[3,6]	4:4:4:1:	4:5:4:1:	4:4:3:3:	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[4,6]-4:H-1:	C[3,4,6]-4:O[3,4]-4:C[6]-3:C-3:	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[4,4,6](C[3,4,6]C[3,6]O[3,4]H)(C[4,4]O[3,4]H[4]HH)(C[4,6]C[6]H[4]H)(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)	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[4,4,6](C[3,4,6]C[3,6]O[3,4]H)(C[4,4]O[3,4]H[4]HH)(C[4,6]C[6]H[4]H)(H){2|C<3>,2|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>}	128.3580	0.000	1	128.3580	0.000	1	128.3580	0.000	1	128.3580	0.000	1	128.3580	0.000	1	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,4,6]	C[4,6,6]	C[3,6]	4:4:4:1:	4:4:4:3:	4:4:4:2:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[4,6,6]-4:C[6]-4:N[6]-3:	C[3,4,6]-4:C[3,4,6]-4:C[6]-4:O-2:	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)	C[4,6,6](C[3,4,6]C[3,4,6]C[3,6]H)(C[4,6,6]C[3,4,6]C[6,6]H)(C[6]C[6]HH)(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)	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>}	C[4,6,6](C[3,4,6]C[3,4,6]C[3,6]H)(C[4,6,6]C[3,4,6]C[6,6]H)(C[6]C[6]HH)(N[6]C[6]C){1|N<3>,1|O<2>,3|C<4>,5|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>}	110.4620	0.000	1	110.4620	0.000	1	110.4620	0.000	1	110.4620	0.000	1	109.6745	1.240	2	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,4,6]	C[4,6,6]	C[3,6]	4:4:4:1:	4:4:4:4:	4:4:4:2:	C[4,6,6]-4:C[3,4]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[4]-4:C[6,6]-4:C[6]-4:	C[3,4,6]-4:C[3,4]-4:C[6]-4:O-2:	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)	C[4,6,6](C[3,4,6]C[3,4]C[3,6]H)(C[4]C[3,4]HH)(C[6,6]C[6]2C)(C[6]C[6]HH)	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){4|C<4>,6|H<1>}	C[4,6,6](C[3,4,6]C[3,4]C[3,6]H)(C[4]C[3,4]HH)(C[6,6]C[6]2C)(C[6]C[6]HH){2|O<2>,3|C<4>,5|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){2|C<4>,4|H<1>}	108.8870	0.000	1	108.8870	0.000	1	108.8870	0.000	1	108.8870	0.000	1	109.6745	1.240	2	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,4,6]	C[4,6]	C[3,6]	4:4:4:2:	4:4:2:1:	4:2:4:1:	C[4,6]-4:C[4,6]-4:C[3,6]-4:O[3]-2:	C[3,4,6]-4:C[4,6]-4:O[6]-2:H-1:	C[3,4,6]-4:O[3]-2:C[6]-4:H-1:	C[3,4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[4,6](C[3,4,6]C[3,6]C[4,6]O[3])(C[4,6]C[4,6]C[6]O)(O[6]C[6])(H)	C[3,6](C[3,4,6]C[4,6]2O[3])(O[3]C[3,4,6])(C[6]C[6]HH)(H)	C[3,4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,3|C<4>,4|H<1>}	C[4,6](C[3,4,6]C[3,6]C[4,6]O[3])(C[4,6]C[4,6]C[6]O)(O[6]C[6])(H){3|C<4>,6|H<1>}	C[3,6](C[3,4,6]C[4,6]2O[3])(O[3]C[3,4,6])(C[6]C[6]HH)(H){1|O<2>,2|C<4>,4|H<1>}	120.9300	0.000	1	120.9300	0.000	1	120.9300	0.000	1	120.9300	0.000	1	121.7343	0.571	3	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,4,6]	C[4,6]	C[3,6]	4:4:4:4:	4:3:4:2:	4:4:4:1:	C[4,6]-4:C[4,6]-4:C[3,6]-4:C[3]-4:	C[3,4,6]-4:C[4,6]-3:C[6]-4:O-2:	C[3,4,6]-4:C[3]-4:C[6]-4:H-1:	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	C[4,6](C[3,4,6]C[3,6]C[4,6]C[3])(C[4,6]C[4,6]C[6])(C[6]C[6]CC)(OH)	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H)	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){2|C<3>,3|C<4>,4|H<1>}	C[4,6](C[3,4,6]C[3,6]C[4,6]C[3])(C[4,6]C[4,6]C[6])(C[6]C[6]CC)(OH){1|O<2>,3|C<4>,6|H<1>}	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	122.1365	0.415	2	122.1365	0.172	2	122.1365	0.172	2	122.1365	0.172	2	121.7343	0.571	3	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,5,6]	C[4,5,6]	C[3,6]	4:4:4:2:	4:4:3:2:	4:2:3:1:	C[4,5,6]-4:C[3,6]-4:C[5]-4:O[3]-2:	C[3,5,6]-4:C[4,5,6]-4:C[6]-3:O[4]-2:	C[3,5,6]-4:O[3]-2:C[6]-3:H-1:	C[3,5,6](C[4,5,6]C[4,5,6]C[6]O[4])(C[3,6]C[6]O[3]H)(C[5]C[5,6]HH)(O[3]C[3,6])	C[4,5,6](C[3,5,6]C[3,6]C[5]O[3])(C[4,5,6]C[5,6]C[4]C[6])(C[6]C[6]H)(O[4]C[4])	C[3,6](C[3,5,6]C[4,5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H)	C[3,5,6](C[4,5,6]C[4,5,6]C[6]O[4])(C[3,6]C[6]O[3]H)(C[5]C[5,6]HH)(O[3]C[3,6]){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[4,5,6](C[3,5,6]C[3,6]C[5]O[3])(C[4,5,6]C[5,6]C[4]C[6])(C[6]C[6]H)(O[4]C[4]){1|C<3>,3|C<4>,8|H<1>}	C[3,6](C[3,5,6]C[4,5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	118.5830	0.249	3	118.5830	0.062	3	118.5830	0.062	3	118.5830	0.062	3	118.5830	0.062	3	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,6,6]	C[4,5,3x6]	C[3,5,6]	4:4:4:3:	4:4:4:3:	4:4:4:1:	C[4,5,3x6]-4:C[3,5,6]-4:C[3,5,6]-4:C-3:	C[4,5,3x6]-4:C[4,5,6,6]-4:C[3,6,6]-4:C[5,6]-3:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-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[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O)	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[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[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O){1|C<2>,1|C<3>,4|H<1>,5|C<4>}	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>}	118.1900	0.000	1	117.8615	0.216	2	117.8615	0.216	2	117.8615	0.216	2	119.0288	1.962	4	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,6,6]	C[4,5,3x6]	C[3,5,6]	4:4:4:3:	4:4:4:3:	4:4:4:1:	C[4,5,3x6]-4:C[3,5,6]-4:C[3,5,6]-4:C-3:	C[4,5,3x6]-4:C[4,5,6,6]-4:C[3,6,6]-4:C[5,6]-3:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-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[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O)	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[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[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O){1|C<3>,5|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>}	117.5330	0.000	1	117.8615	0.216	2	117.8615	0.216	2	117.8615	0.216	2	119.0288	1.962	4	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,6,6]	C[4,5,3x6]	C[3,5,6]	4:4:4:3:	4:4:4:3:	4:4:4:3:	C[4,5,3x6]-4:C[3,5,6]-4:C[3,5,6]-4:C-3:	C[4,5,3x6]-4:C[4,5,6,6]-4:C[3,6,6]-4:C[5,6]-3:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C[6a]-3:	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[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O)	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[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[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O){1|C<2>,1|C<3>,4|H<1>,5|C<4>}	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>}	119.8640	0.000	1	120.1960	0.220	2	120.1960	0.220	2	120.1960	0.220	2	119.0288	1.962	4	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,6,6]	C[4,5,3x6]	C[3,5,6]	4:4:4:3:	4:4:4:3:	4:4:4:3:	C[4,5,3x6]-4:C[3,5,6]-4:C[3,5,6]-4:C-3:	C[4,5,3x6]-4:C[4,5,6,6]-4:C[3,6,6]-4:C[5,6]-3:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C[6a]-3:	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[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O)	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[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[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O){1|C<3>,5|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>}	120.5280	0.000	1	120.1960	0.220	2	120.1960	0.220	2	120.1960	0.220	2	119.0288	1.962	4	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,6,6]	C[4,6,6]	C[3,5,6]	4:4:4:3:	4:4:3:1:	4:4:4:1:	C[3,5,6]-4:C[3,5,6]-4:C[4,6,6]-4:C-3:	C[4,6,6]-4:C[3,6,6]-4:C[4]-3:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-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[4,6,6](C[4,6,6]C[5,6,6]C[4]H)(C[3,6,6]C[3,5,6]2C)(C[4]C[4]H)(H)	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[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[4,6,6](C[4,6,6]C[5,6,6]C[4]H)(C[3,6,6]C[3,5,6]2C)(C[4]C[4]H)(H){1|C<3>,2|C<4>,3|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>}	118.7450	0.000	1	118.7450	0.000	1	118.7450	0.000	1	118.7450	0.000	1	120.2445	4.497	2	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,6,6]	C[4,6,6]	C[3,5,6]	4:4:4:3:	4:4:3:1:	4:4:4:3:	C[3,5,6]-4:C[3,5,6]-4:C[4,6,6]-4:C-3:	C[4,6,6]-4:C[3,6,6]-4:C[4]-3:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C[6a]-3:	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[4,6,6](C[4,6,6]C[5,6,6]C[4]H)(C[3,6,6]C[3,5,6]2C)(C[4]C[4]H)(H)	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[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[4,6,6](C[4,6,6]C[5,6,6]C[4]H)(C[3,6,6]C[3,5,6]2C)(C[4]C[4]H)(H){1|C<3>,2|C<4>,3|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>}	121.7440	0.000	1	121.7440	0.000	1	121.7440	0.000	1	121.7440	0.000	1	120.2445	4.497	2	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,6,6]	C[4,6,6]	C[3,6,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6,6]-4:C[3]-4:C[4,6,6]-4:C-4:	C[3,6,6]-4:C[4,6]-4:C[4,6]-4:H-1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3)	C[4,6,6](C[3,6,6]C[3,6,6]C[3]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H)	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H)	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3){2|C<3>,3|C<4>,4|H<1>}	C[4,6,6](C[3,6,6]C[3,6,6]C[3]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	112.8070	0.000	1	112.8070	0.000	1	112.8070	0.000	1	112.2744	0.190	5	112.2744	0.190	5	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,6,6]	C[4,6,6]	C[3,6,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6,6]-4:C[4,6,6]-4:C[3]-4:C-4:	C[3,6,6]-4:C[4,6]-4:C[4,6]-4:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4: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)	C[4,6,6](C[3,6,6]C[3,6,6]C[3]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(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[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[4,6,6](C[3,6,6]C[3,6,6]C[3]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H){1|C<3>,1|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>}	112.1412	0.367	4	112.1412	0.135	4	112.1412	0.135	4	112.2744	0.190	5	112.2744	0.190	5	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,6]	C[4,6]	C[3,6]	4:4:2:1:	4:4:3:1:	3:4:2:1:	C[4,6]-4:C[3,6]-4:O[3]-2:H-1:	C[4,6,6]-4:C[3,6]-4:C[4]-3:H-1:	C[6,6a]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6](C[4,6]C[4,6,6]C[4]H)(C[3,6]C[6,6a]O[3]H)(O[3]C[3,6])(H)	C[4,6](C[4,6,6]C[6,6,6a]C[4]C[6])(C[3,6]C[3,6]O[3]H)(C[4]C[4]H)(H)	C[3,6](C[6,6a]C[6,6,6a]C[6a])(C[3,6]C[4,6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[4,6]C[4,6,6]C[4]H)(C[3,6]C[6,6a]O[3]H)(O[3]C[3,6])(H){1|H<1>,4|C<3>}	C[4,6](C[4,6,6]C[6,6,6a]C[4]C[6])(C[3,6]C[3,6]O[3]H)(C[4]C[4]H)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6,6a]C[6a])(C[3,6]C[4,6]O[3]H)(O[3]C[3,6])(H){1|C<4>,2|H<1>,3|C<3>}	121.3490	0.000	1	121.3490	0.000	1	121.3490	0.000	1	121.3490	0.000	1	121.1085	0.116	2	113.2626	70.981	31
486	478	486	6:SP3_SP3_SP3	C[3,6]	C[4,6]	C[3,6]	4:4:2:1:	4:4:3:1:	4:4:2:1:	C[3,6]-4:C[4,6]-4:O[3]-2:H-1:	C[3,6]-4:C[4,6]-4:C[4]-3:H-1:	C[3,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6](C[3,6]C[5,6]O[3]H)(C[4,6]C[4,6]C[4]H)(O[3]C[3,6])(H)	C[4,6](C[3,6]C[3,6]O[3]H)(C[4,6]C[5,6]C[4]C)(C[4]C[4]O)(H)	C[3,6](C[3,6]C[4,6]O[3]H)(C[5,6]C[5,6]C[5]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[4,6]C[4,6]C[4]H)(O[3]C[3,6])(H){1|H<1>,1|O<1>,4|C<4>}	C[4,6](C[3,6]C[3,6]O[3]H)(C[4,6]C[5,6]C[4]C)(C[4]C[4]O)(H){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[4,6]O[3]H)(C[5,6]C[5,6]C[5]H)(O[3]C[3,6])(H){1|C<3>,3|C<4>,4|H<1>}	120.8680	0.000	1	120.8680	0.000	1	120.8680	0.000	1	120.8680	0.000	1	121.1085	0.116	2	113.2626	70.981	31
486	478	490	0:SP3_SP3_SP3	C[3,4,5,6]	C[4,4,5,6,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3,4,5,6]-4:C[3,5,5,6,6]-4:C[4,4,5,6,6]-4:C-4:	C[3,4,5,6]-4:C[3,4,5,6]-4:C[4,4,5,6,6]-4:C-4:	C[3,4,5,6]-4:H-1:H-1:H-1:	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3)	C[4,4,5,6,6](C[3,4,5,6]C[3,5,5,6,6]C[3,4,5,6]C)2(C[4,4,5,6,6]C[3,4,5,6]2C)(CH3)	C(C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C[3,4,5,6])(H)3	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3){4|C<4>}	C[4,4,5,6,6](C[3,4,5,6]C[3,5,5,6,6]C[3,4,5,6]C)2(C[4,4,5,6,6]C[3,4,5,6]2C)(CH3){4|C<4>}	C(C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C[3,4,5,6])(H)3	127.5697	0.294	8	127.5697	0.086	8	127.5697	0.086	8	127.5697	0.086	8	127.5697	0.086	8	122.2189	36.541	16
486	478	490	0:SP3_SP3_SP3	C[3,4,5]	C[4,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[3,5,6]-4:P[3,4,6]-4:C[4,5,6]-4:C-4:	C[3,4,5]-4:P[4,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:H-1:H-1:H-1:	C[3,4,5](C[3,5,6]P[3,4,6]C[5,6]C)(P[3,4,6]C[3,5,6]P[4,6]W)(C[4,5,6]C[5,6]P[4,6]C)(CH3)	C[4,5,6](C[3,4,5]C[3,5,6]P[3,4,6]C)(P[4,6]P[3,4,6]C[5]W)(C[5,6]C[5,6]C)(CH3)	C(C[3,4,5]C[3,5,6]C[4,5,6]P[3,4,6])(H)3	C[3,4,5](C[3,5,6]P[3,4,6]C[5,6]C)(P[3,4,6]C[3,5,6]P[4,6]W)(C[4,5,6]C[5,6]P[4,6]C)(CH3){1|W<6>,3|C<4>}	C[4,5,6](C[3,4,5]C[3,5,6]P[3,4,6]C)(P[4,6]P[3,4,6]C[5]W)(C[5,6]C[5,6]C)(CH3){1|W<6>,2|C<3>,3|C<4>}	C(C[3,4,5]C[3,5,6]C[4,5,6]P[3,4,6])(H)3	121.0390	0.000	1	121.0390	0.000	1	121.0390	0.000	1	119.8880	2.650	2	119.8880	2.650	2	122.2189	36.541	16
486	478	490	0:SP3_SP3_SP3	C[3,4,5]	C[4,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	Si[3,4,6]-4:C[3,5,6]-4:C[4,5,6]-4:C-4:	C[3,4,5]-4:Si[4,6]-4:C[5,6]-3:C-4:	C[3,4,5]-4:H-1:H-1:H-1:	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[4,5,6](C[3,4,5]Si[3,4,6]C[3,5,6]C)(Si[4,6]Si[3,4,6]ClN)(C[5,6]C[5,6]C)(CH3)	C(C[3,4,5]Si[3,4,6]C[3,5,6]C[4,5,6])(H)3	C[3,4,5](Si[3,4,6]C[3,5,6]Si[4,6]N)(C[3,5,6]Si[3,4,6]C[5,6]C)(C[4,5,6]Si[4,6]C[5,6]C)(CH3){1|Cl<1>,1|N<3>,2|C<4>}	C[4,5,6](C[3,4,5]Si[3,4,6]C[3,5,6]C)(Si[4,6]Si[3,4,6]ClN)(C[5,6]C[5,6]C)(CH3){1|N<3>,2|C<4>}	C(C[3,4,5]Si[3,4,6]C[3,5,6]C[4,5,6])(H)3	118.7370	0.000	1	118.7370	0.000	1	118.7370	0.000	1	119.8880	2.650	2	119.8880	2.650	2	122.2189	36.541	16
486	478	490	0:SP3_SP3_SP3	C[3,4]	C[4]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,4,6]-4:C[3,6]-4:C[4]-4:C-4:	C[4,6,6]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:H-1:H-1: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)	C[4](C[4,6,6]C[3,4,6]C[6,6]C[6])(C[3,4]C[3,4,6]C[3,6]C)(H)2	C(C[3,4]C[3,4,6]C[3,6]C[4])(H)3	C[3,4](C[3,4,6]C[4,6,6]C[3,6]H)(C[3,6]C[3,4,6]C[6]O)(C[4]C[4,6,6]HH)(CH3){2|H<1>,3|C<4>}	C[4](C[4,6,6]C[3,4,6]C[6,6]C[6])(C[3,4]C[3,4,6]C[3,6]C)(H)2{1|O<2>,3|H<1>,5|C<4>}	C(C[3,4]C[3,4,6]C[3,6]C[4])(H)3	123.0670	0.000	1	123.0670	0.000	1	123.0670	0.000	1	123.0670	0.000	1	123.0670	0.000	1	122.2189	36.541	16
486	478	490	0:SP3_SP3_SP3	C[3,6,6]	C[4,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,6,6]-4:C[3]-4:C[4,6,6]-4:C-4:	C[3,6,6]-4:C[4,6]-4:C[4,6]-4:H-1:	C[3,6,6]-4:H-1:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3)	C[4,6,6](C[3,6,6]C[3,6,6]C[3]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H)	C(C[3,6,6]C[3,6,6]C[4,6,6]C[3])(H)3	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3){2|C<3>,3|C<4>,4|H<1>}	C[4,6,6](C[3,6,6]C[3,6,6]C[3]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[3,6,6]C[3,6,6]C[4,6,6]C[3])(H)3	114.4910	0.000	1	114.4910	0.000	1	114.4910	0.000	1	114.4204	0.035	5	114.4204	0.035	5	122.2189	36.541	16
486	478	490	0:SP3_SP3_SP3	C[3,6,6]	C[4,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,6,6]-4:C[4,6,6]-4:C[3]-4:C-4:	C[3,6,6]-4:C[4,6]-4:C[4,6]-4:H-1:	C[3,6,6]-4:H-1:H-1: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)	C[4,6,6](C[3,6,6]C[3,6,6]C[3]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H)	C(C[3,6,6]C[3,6,6]C[4,6,6]C[3])(H)3	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[4,6,6]C[4,6]2H)(C[3]C[3,6,6]CH)(CH3){3|C<4>,4|H<1>}	C[4,6,6](C[3,6,6]C[3,6,6]C[3]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[3,6,6]C[3,6,6]C[4,6,6]C[3])(H)3	114.4027	0.212	4	114.4027	0.045	4	114.4027	0.045	4	114.4204	0.035	5	114.4204	0.035	5	122.2189	36.541	16
486	478	643	0:SP3_SP2_SP3	C[3,4,5]	C[4,5,6]	C[6a]	3:4:4:3:	4:4:4:1:	4:3:3:	N[3,4,4]-3:C[3,4,5]-4:C[4,5,6]-4:C[6a]-3:	C[3,4,5]-4:C[4,4,5,6]-4:C[6]-4:H-1:	C[3,4,5]-4:C[6a]-3:C[6a]-3:	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[4,5,6](C[3,4,5]C[3,4,5]N[3,4,4]C[6a])(C[4,4,5,6]N[3,4,4]C[4,5]C[6])(C[6]C[6]HH)(H)	C[6a](C[3,4,5]C[3,4,5]C[4,5,6]N[3,4,4])(C[6a]C[6a]H)2	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[4,5,6](C[3,4,5]C[3,4,5]N[3,4,4]C[6a])(C[4,4,5,6]N[3,4,4]C[4,5]C[6])(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C[6a](C[3,4,5]C[3,4,5]C[4,5,6]N[3,4,4])(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	127.5830	0.000	1	127.5830	0.000	1	127.5830	0.000	1	127.5830	0.000	1	127.5830	0.000	1	127.5830	0.000	1
486	478	643	6:SP3_SP2_SP3	C[3,6]	C[4,6]	C[6,6a]	3:4:4:4:	4:4:4:3:	4:3:3:	C[6,6a]-3:C[4,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[4]-4:C[4]-4:N[6]-3:	C[3,6]-4:C[6,6a]-3:C[6a]-3:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]2N[6])(C[3]C[3]HH)2	C[4,6](C[3,6]C[6,6a]C[3]2)(C[4]C[4]HH)2(N[6]C[6]H)	C[6,6a](C[3,6]C[4,6]C[3]2)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]2N[6])(C[3]C[3]HH)2{1|C<4>,3|C<3>,6|H<1>}	C[4,6](C[3,6]C[6,6a]C[3]2)(C[4]C[4]HH)2(N[6]C[6]H){1|O<1>,2|C<3>,6|H<1>}	C[6,6a](C[3,6]C[4,6]C[3]2)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,6|H<1>}	112.1590	0.536	2	112.1590	0.287	2	112.1590	0.287	2	112.1590	0.287	2	112.1590	0.287	2	112.1590	0.287	2
486	478	762	6:SP3_SP2_SP3	C[3,4,4,6]	C[4,4,3x6]	C[6]	4:3:3:3:	4:4:3:3:	4:3:3:	C[4,4,3x6]-4:H[3,3,4]-3:H[3,3,4]-3:C[6]-3:	C[3,4,4,6]-4:C[4,4,3x6]-4:C[3,4,4]-3:C[6,6]-3:	C[3,4,4,6]-4:C[6]-3:C-3:	C[3,4,4,6](C[4,4,3x6]C[4,4,3x6]C[3,4,4]C[6,6])(H[3,3,4]C[3,4,4]H[3,3,4])2(C[6]C[6]C)	C[4,4,3x6](C[3,4,4,6]H[3,3,4]2C[6])(C[4,4,3x6]C[3x4,6]2C[6])(C[3,4,4]H[3,3,4]2)(C[6,6]C[6,6]H)	C[6](C[3,4,4,6]C[4,4,3x6]H[3,3,4]2)(C[6]C[6]H)(CC[5]C)	C[3,4,4,6](C[4,4,3x6]C[4,4,3x6]C[3,4,4]C[6,6])(H[3,3,4]C[3,4,4]H[3,3,4])2(C[6]C[6]C){1|C<4>,2|H<1>,3|C<3>}	C[4,4,3x6](C[3,4,4,6]H[3,3,4]2C[6])(C[4,4,3x6]C[3x4,6]2C[6])(C[3,4,4]H[3,3,4]2)(C[6,6]C[6,6]H){1|C<4>,1|H<2>,2|C<3>,3|H<1>}	C[6](C[3,4,4,6]C[4,4,3x6]H[3,3,4]2)(C[6]C[6]H)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	106.9880	0.000	1	106.9880	0.000	1	106.9880	0.000	1	106.9880	0.000	1	106.9880	0.000	1	106.9880	0.000	1
486	478	778	6:SP3_SP3_SPD5	C[3,4,4x6]	C[4,4x6]	C[3,4,4,4x6]	5:4:3:1:	4:4:2:1:	4:4:3:3:4:	C[3,4,4,4x6]-5:C[4,4x6]-4:C[3,4]-3:H-1:	C[3,4,4x6]-4:C[4,4,4x6]-4:C[4]-2:H-1:	C[3,4,4x6]-4:C[4x4,6,6]-4:C[4x4,6,6]-3:C[3,4]-3:P-4:	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H)	C[4,4x6](C[3,4,4x6]C[3,4,4,4x6]C[3,4]H)(C[4,4,4x6]C[4x4,6,6]2H)(C[4]C[3,4])(H)	C[3,4,4,4x6](C[3,4,4x6]C[4,4x6]C[3,4]H)(C[4x4,6,6]C[4x4,6,6]2H)(C[4x4,6,6]C[4x4,6,6]2)(C[3,4]C[3,4,4x6]C[4])(PC[6a]2Ir)	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H){1|C<3>,1|C<4>,2|H<1>}	C[4,4x6](C[3,4,4x6]C[3,4,4,4x6]C[3,4]H)(C[4,4,4x6]C[4x4,6,6]2H)(C[4]C[3,4])(H){1|C<3>,1|C<4>,1|H<1>,1|P<4>}	C[3,4,4,4x6](C[3,4,4x6]C[4,4x6]C[3,4]H)(C[4x4,6,6]C[4x4,6,6]2H)(C[4x4,6,6]C[4x4,6,6]2)(C[3,4]C[3,4,4x6]C[4])(PC[6a]2Ir){1|C<4>,2|H<1>}	121.9480	0.000	1	121.9480	0.000	1	121.9480	0.000	1	121.9480	0.000	1	121.9480	0.000	1	121.9480	0.000	1
486	478	846	4:SP3_SP2_SP3	C[3,4]	C[4,6]	C[4]	4:3:4:4:	3:4:4:3:	4:4:3:	C[4,6]-4:C[4]-3:C[3]-4:C[3]-4:	C[6,6a]-3:C[3,4]-4:C[4,6]-4:C[6a]-3:	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[4,6](C[6,6a]C[6,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,6]C[4]C[6]H)(C[6a]C[6a]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[4,6](C[6,6a]C[6,6a]C[6a])(C[3,4]C[3]2C[4])(C[4,6]C[4]C[6]H)(C[6a]C[6a]2){1|N<3>,5|C<3>,9|H<1>}	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>}	91.1643	0.532	2	91.1643	0.283	2	91.1643	0.283	2	91.1643	0.283	2	91.1643	0.283	2	89.6479	2.164	6
486	478	846	4:SP3_SP2_SP3	C[3,4]	C[4]	C[4]	4:4:3:2:	4:4:3:1:	4:3:1:	C[4]-4:C[3]-4:C[4]-3:O[3]-2:	C[3,4]-4:C[5]-4:N[4]-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[4](C[3,4]C[3]C[4]O[3])(C[5]C[5]O[5]H)(N[4]C[6a]C[4])(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[4](C[3,4]C[3]C[4]O[3])(C[5]C[5]O[5]H)(N[4]C[6a]C[4])(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<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>}	88.3507	0.000	1	88.3507	0.000	1	88.3507	0.000	1	88.3507	0.000	1	88.8896	1.212	4	89.6479	2.164	6
486	478	846	4:SP3_SP2_SP3	C[3,4]	C[4]	C[4]	4:4:4:3:	4:3:3:1:	4:3:1:	C[3]-4:C[4]-4:C[3]-4:C[4]-3:	C[3,4]-4:N[4]-3:C[6a]-3: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[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(C[6a]C[6a]2)(H)	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[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(C[6a]C[6a]2)(H){1|O<1>,4|H<1>,6|C<3>}	C[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(O){3|H<1>,5|C<3>}	88.2984	0.000	1	88.2984	0.000	1	88.2984	0.000	1	88.2984	0.000	1	88.8896	1.212	4	89.6479	2.164	6
486	478	846	4:SP3_SP2_SP3	C[3,4]	C[4]	C[4]	4:4:4:3:	4:3:4:1:	4:3:1:	C[3]-4:C[3]-4:C[4]-4:C[4]-3:	C[3,4]-4:N[4]-3:C-4: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[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(CH3)(H)	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[4](C[3,4]C[3]2C[4])(N[4]C[6a]C[4])(CH3)(H){1|O<1>,2|C<3>,4|H<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>}	88.3692	0.000	1	88.3692	0.000	1	88.3692	0.000	1	88.3692	0.000	1	88.8896	1.212	4	89.6479	2.164	6
486	478	846	4:SP3_SP2_SP3	C[3,4]	C[4]	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[4]-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[4](C[3,4]C[3]2C[4])(C[4]C[4]HH)(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[4](C[3,4]C[3]2C[4])(C[4]C[4]HH)(H)2{1|C<3>,1|C<4>,3|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>}	90.5402	0.000	1	90.5402	0.000	1	90.5402	0.000	1	90.5402	0.000	1	88.8896	1.212	4	89.6479	2.164	6
486	478	856	6:SP3_SP2_SP3	C[3,4,6]	C[4,6,6]	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[6,6]-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[4,6,6](C[3,4,6]C[3,4,6]C[3,6]N[6])(C[4,6,6]C[3,4,6]C[6]N[6])(C[6,6]C[6,6]HH)(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[4,6,6](C[3,4,6]C[3,4,6]C[3,6]N[6])(C[4,6,6]C[3,4,6]C[6]N[6])(C[6,6]C[6,6]HH)(H){1|O<2>,2|C<3>,4|C<4>,4|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>}	118.1600	0.000	1	118.1600	0.000	1	118.1600	0.000	1	118.1600	0.000	1	118.1600	0.000	1	118.1600	0.000	1
486	478	872	4:SP3_SP3_SP3	C[3,4,5]	C[4,5,6]	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[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[4,5,6](C[3,4,5]Si[3,4,6]C[3,5,6]C)(Si[4,6]Si[3,4,6]ClN)(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[4,5,6](C[3,4,5]Si[3,4,6]C[3,5,6]C)(Si[4,6]Si[3,4,6]ClN)(C[5,6]C[5,6]C)(CH3){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>}	101.8080	0.000	1	101.8080	0.000	1	101.8080	0.000	1	101.8080	0.000	1	101.8080	0.000	1	101.8080	0.000	1
486	478	902	4:SP3_SP2_SP3	C[3,4,4x6]	C[4,4x6]	C[3,4]	5:4:3:1:	4:4:2:1:	5:4:2:	C[3,4,4,4x6]-5:C[4,4x6]-4:C[3,4]-3:H-1:	C[3,4,4x6]-4:C[4,4,4x6]-4:C[4]-2:H-1:	C[3,4,4,4x6]-5:C[3,4,4x6]-4:C[4]-2:	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H)	C[4,4x6](C[3,4,4x6]C[3,4,4,4x6]C[3,4]H)(C[4,4,4x6]C[4x4,6,6]2H)(C[4]C[3,4])(H)	C[3,4](C[3,4,4,4x6]C[3,4,4x6]C[4x4,6,6]2P)(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]H)(C[4]C[4,4x6])	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H){1|C<3>,1|C<4>,2|H<1>}	C[4,4x6](C[3,4,4x6]C[3,4,4,4x6]C[3,4]H)(C[4,4,4x6]C[4x4,6,6]2H)(C[4]C[3,4])(H){1|C<3>,1|C<4>,1|H<1>,1|P<4>}	C[3,4](C[3,4,4,4x6]C[3,4,4x6]C[4x4,6,6]2P)(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]H)(C[4]C[4,4x6]){1|C<3>,2|C<4>,2|H<1>}	102.9810	0.000	1	102.9810	0.000	1	102.9810	0.000	1	102.9810	0.000	1	102.9810	0.000	1	102.9810	0.000	1
486	478	920	4:SP3_SP3_SP3	C[3,4,6]	C[4,4,6]	O[3,4]	4:4:4:1:	4:5:4:1:	4:5:4:1:	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[4,6]-4:H-1:	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[4,4,6](C[3,4,6]C[3,6]O[3,4]H)(C[4,4]O[3,4]H[4]HH)(C[4,6]C[6]H[4]H)(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[3,4,6](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[4,4,6](C[3,4,6]C[3,6]O[3,4]H)(C[4,4]O[3,4]H[4]HH)(C[4,6]C[6]H[4]H)(H){2|C<3>,2|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>}	91.2381	0.000	1	91.2381	0.000	1	91.2381	0.000	1	91.2381	0.000	1	91.2381	0.000	1	91.2381	0.000	1
486	478	930	0:SP3_SP2_SP3	C[3,4,5,6]	C[4,5,5,6]	C	4:4:4:3:	4:4:3:4:	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:C[4,4,5,5]-4:C[5,6]-3:C-4:	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[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]C)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3)	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[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]C)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|W<6>,2|C<4>}	C(C[3,4,5,6]C[3,4,5,6]C[4,5,5,6]P[3,4,4])(OC)(O)	125.9195	0.795	2	125.9195	0.633	2	125.9195	0.633	2	125.9195	0.633	2	125.9195	0.633	2	120.1778	27.700	5
486	478	930	0:SP3_SP2_SP3	C[3,6,6]	C[4,5,3x6]	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[4,5,3x6]-4:C[4,5,6,6]-4:C[3,6,6]-4:C[5,6]-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[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O)	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[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O){1|C<2>,1|C<3>,4|H<1>,5|C<4>}	C(C[3,6,6]C[4,5,3x6]C[3,5,6]2)(H)(O)	115.9250	0.000	1	116.2190	0.173	2	116.2190	0.173	2	116.2190	0.173	2	116.2190	0.173	2	120.1778	27.700	5
486	478	930	0:SP3_SP2_SP3	C[3,6,6]	C[4,5,3x6]	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[4,5,3x6]-4:C[4,5,6,6]-4:C[3,6,6]-4:C[5,6]-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[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O)	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[4,5,3x6](C[4,5,3x6]C[4,5,6,6]C[5,6,6]O[5,6])(C[4,5,6,6]C[4,5,6,6]C[5,3x6]H)(C[3,6,6]C[3,5,6]2C)(C[5,6]C[5,3x6]O){1|C<3>,5|C<4>,5|H<1>}	C(C[3,6,6]C[4,5,3x6]C[3,5,6]2)(H)(O)	116.5130	0.000	1	116.2190	0.173	2	116.2190	0.173	2	116.2190	0.173	2	116.2190	0.173	2	120.1778	27.700	5
486	478	930	0:SP3_SP2_SP3	C[3,6,6]	C[4,6,6]	C	4:4:4:3:	4:4:3:1:	4:1:1:	C[3,5,6]-4:C[3,5,6]-4:C[4,6,6]-4:C-3:	C[4,6,6]-4:C[3,6,6]-4:C[4]-3: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[4,6,6](C[4,6,6]C[5,6,6]C[4]H)(C[3,6,6]C[3,5,6]2C)(C[4]C[4]H)(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[4,6,6](C[4,6,6]C[5,6,6]C[4]H)(C[3,6,6]C[3,5,6]2C)(C[4]C[4]H)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[3,6,6]C[3,5,6]2C[4,6,6])(H)(O)	116.6120	0.000	1	116.6120	0.000	1	116.6120	0.000	1	116.6120	0.000	1	116.6120	0.000	1	120.1778	27.700	5
486	478	951	0:SP3_SP-NON_SP3	C[3,4,4x6]	C[4,4x6]	H	5:4:3:1:	4:4:2:1:	4:	C[3,4,4,4x6]-5:C[4,4x6]-4:C[3,4]-3:H-1:	C[3,4,4x6]-4:C[4,4,4x6]-4:C[4]-2:H-1:	C[3,4,4x6]-4:	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H)	C[4,4x6](C[3,4,4x6]C[3,4,4,4x6]C[3,4]H)(C[4,4,4x6]C[4x4,6,6]2H)(C[4]C[3,4])(H)	H(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]C[3,4])	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H){1|C<3>,1|C<4>,2|H<1>}	C[4,4x6](C[3,4,4x6]C[3,4,4,4x6]C[3,4]H)(C[4,4,4x6]C[4x4,6,6]2H)(C[4]C[3,4])(H){1|C<3>,1|C<4>,1|H<1>,1|P<4>}	H(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]C[3,4])	119.0170	0.000	1	119.0170	0.000	1	119.0170	0.000	1	119.0170	0.000	1	119.0170	0.000	1	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3,4,5,6]	C[4,5,5,6]	H	4:4:4:1:	4:4:3:4:	4:	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:C[4,4,5,5]-4:C[5,6]-3:C-4:	C[3,4,5,6]-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)	C[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]H)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3)	H(C[3,4,5,6]C[3,4,5,6]C[4,5,5,6]P[3,4,4])	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[4,5,5,6](C[3,4,5,6]C[3,4,5,6]P[3,4,4]H)(C[4,4,5,5]C[4,5,5,6]P[3,4,4]C)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|W<6>,2|C<4>}	H(C[3,4,5,6]C[3,4,5,6]C[4,5,5,6]P[3,4,4])	125.3170	0.413	2	125.3170	0.171	2	125.3170	0.171	2	125.3170	0.171	2	125.3170	0.171	2	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3,4,6]	C[4,4,6]	H	4:4:4:1:	4:5:4:1:	4:	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[4,6]-4:H-1:	C[3,4,6]-4:	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[4,4,6](C[3,4,6]C[3,6]O[3,4]H)(C[4,4]O[3,4]H[4]HH)(C[4,6]C[6]H[4]H)(H)	H(C[3,4,6]C[4,4,6]C[3,6]O[3,4])	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[4,4,6](C[3,4,6]C[3,6]O[3,4]H)(C[4,4]O[3,4]H[4]HH)(C[4,6]C[6]H[4]H)(H){2|C<3>,2|H<1>}	H(C[3,4,6]C[4,4,6]C[3,6]O[3,4])	115.8040	0.000	1	115.8040	0.000	1	115.8040	0.000	1	115.8040	0.000	1	115.8040	0.000	1	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3,4,6]	C[4,6,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[4,6,6]-4:C[6]-4:N[6]-3:	C[3,4,6]-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)	C[4,6,6](C[3,4,6]C[3,4,6]C[3,6]H)(C[4,6,6]C[3,4,6]C[6,6]H)(C[6]C[6]HH)(N[6]C[6]C)	H(C[3,4,6]C[3,4,6]C[4,6,6]C[3,6])	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>}	C[4,6,6](C[3,4,6]C[3,4,6]C[3,6]H)(C[4,6,6]C[3,4,6]C[6,6]H)(C[6]C[6]HH)(N[6]C[6]C){1|N<3>,1|O<2>,3|C<4>,5|H<1>}	H(C[3,4,6]C[3,4,6]C[4,6,6]C[3,6])	123.8840	0.000	1	123.8840	0.000	1	123.8840	0.000	1	123.8840	0.000	1	124.3695	0.471	2	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3,4,6]	C[4,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[4,6,6]-4:C[3,4]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[4]-4:C[6,6]-4:C[6]-4:	C[3,4,6]-4:	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)	C[4,6,6](C[3,4,6]C[3,4]C[3,6]H)(C[4]C[3,4]HH)(C[6,6]C[6]2C)(C[6]C[6]HH)	H(C[3,4,6]C[4,6,6]C[3,4]C[3,6])	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>}	C[4,6,6](C[3,4,6]C[3,4]C[3,6]H)(C[4]C[3,4]HH)(C[6,6]C[6]2C)(C[6]C[6]HH){2|O<2>,3|C<4>,5|H<1>}	H(C[3,4,6]C[4,6,6]C[3,4]C[3,6])	124.8550	0.000	1	124.8550	0.000	1	124.8550	0.000	1	124.8550	0.000	1	124.3695	0.471	2	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3,4]	C[4,4,5]	H	4:4:2:1:	4:4:4:4:	4:	C[4,4,5]-4:C[3,4]-4:O[3]-2:H-1:	C[3,4]-4:C[4,4]-4:C[4,5]-4:C[5]-4:	C[3,4]-4:	C[3,4](C[4,4,5]C[4,4]C[4,5]C[5])(C[3,4]C[4,4]O[3]H)(O[3]C[3,4])(H)	C[4,4,5](C[3,4]C[3,4]O[3]H)(C[4,4]C[3,4]C[4]H)(C[4,5]C[4]C[5]H)(C[5]O[5]HH)	H(C[3,4]C[4,4,5]C[3,4]O[3])	C[3,4](C[4,4,5]C[4,4]C[4,5]C[5])(C[3,4]C[4,4]O[3]H)(O[3]C[3,4])(H){1|O<2>,2|C<4>,4|H<1>}	C[4,4,5](C[3,4]C[3,4]O[3]H)(C[4,4]C[3,4]C[4]H)(C[4,5]C[4]C[5]H)(C[5]O[5]HH){1|C<3>,4|H<1>}	H(C[3,4]C[4,4,5]C[3,4]O[3])	125.5840	0.000	1	125.5840	0.000	1	125.5840	0.000	1	125.5840	0.000	1	125.5840	0.000	1	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3,4]	C[4,4]	H	4:4:2:1:	4:4:4:1:	4:	C[3,4]-4:C[4,4]-4:O[3]-2:H-1:	C[4,4,5]-4:C[3,4]-4:C[4]-4:H-1:	C[3,4]-4:	C[3,4](C[3,4]C[4,4,5]O[3]H)(C[4,4]C[4,4,5]C[4]H)(O[3]C[3,4])(H)	C[4,4](C[4,4,5]C[3,4]C[4,5]C[5])(C[3,4]C[3,4]O[3]H)(C[4]C[4,5]CH)(H)	H(C[3,4]C[3,4]C[4,4]O[3])	C[3,4](C[3,4]C[4,4,5]O[3]H)(C[4,4]C[4,4,5]C[4]H)(O[3]C[3,4])(H){1|C<3>,1|H<1>,2|C<4>}	C[4,4](C[4,4,5]C[3,4]C[4,5]C[5])(C[3,4]C[3,4]O[3]H)(C[4]C[4,5]CH)(H){1|C<4>,1|O<2>,4|H<1>}	H(C[3,4]C[3,4]C[4,4]O[3])	125.8850	0.000	1	125.8850	0.000	1	125.8850	0.000	1	125.8850	0.000	1	125.8850	0.000	1	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3,4]	C[4]	H	4:4:4:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:	C[3,4](C[3,4]C[3]C[4]C)(C[3]C[3,4]CH)(C[4]C[4]HH)(H)	C[4](C[3,4]C[3,4]C[3]H)(C[4]C[3,4]CH)(H)2	H(C[3,4]C[3,4]C[3]C[4])	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[4](C[3,4]C[3,4]C[3]H)(C[4]C[3,4]CH)(H)2{1|C<2>,1|C<3>,1|H<1>}	H(C[3,4]C[3,4]C[3]C[4])	124.5030	0.000	1	124.5030	0.000	1	124.1850	0.076	3	124.1850	0.076	3	124.1850	0.076	3	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3,4]	C[4]	H	4:4:4:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H)	C[4](C[3,4]C[3,4]C[3]H)(C[4]C[3,4]HH)(H)2	H(C[3,4]C[3,4]C[3]C[4])	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H){2|H<1>}	C[4](C[3,4]C[3,4]C[3]H)(C[4]C[3,4]HH)(H)2{1|S<4>,2|H<1>}	H(C[3,4]C[3,4]C[3]C[4])	124.0260	0.030	2	124.0260	0.001	2	124.1850	0.076	3	124.1850	0.076	3	124.1850	0.076	3	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3,6]	C[4,6]	H	4:4:2:1:	4:4:3:1:	4:	C[3,6]-4:C[4,6]-4:O[3]-2:H-1:	C[3,6]-4:C[4,6]-4:C[4]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[4,6]C[4,6]C[4]H)(O[3]C[3,6])(H)	C[4,6](C[3,6]C[3,6]O[3]H)(C[4,6]C[5,6]C[4]C)(C[4]C[4]O)(H)	H(C[3,6]C[3,6]C[4,6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[4,6]C[4,6]C[4]H)(O[3]C[3,6])(H){1|H<1>,1|O<1>,4|C<4>}	C[4,6](C[3,6]C[3,6]O[3]H)(C[4,6]C[5,6]C[4]C)(C[4]C[4]O)(H){2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[4,6]O[3])	116.2850	0.000	1	116.2850	0.000	1	116.2850	0.000	1	115.9045	0.290	2	115.9045	0.290	2	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3,6]	C[4,6]	H	4:4:2:1:	4:4:3:1:	4:	C[4,6]-4:C[3,6]-4:O[3]-2:H-1:	C[4,6,6]-4:C[3,6]-4:C[4]-3:H-1:	C[3,6]-4:	C[3,6](C[4,6]C[4,6,6]C[4]H)(C[3,6]C[6,6a]O[3]H)(O[3]C[3,6])(H)	C[4,6](C[4,6,6]C[6,6,6a]C[4]C[6])(C[3,6]C[3,6]O[3]H)(C[4]C[4]H)(H)	H(C[3,6]C[3,6]C[4,6]O[3])	C[3,6](C[4,6]C[4,6,6]C[4]H)(C[3,6]C[6,6a]O[3]H)(O[3]C[3,6])(H){1|H<1>,4|C<3>}	C[4,6](C[4,6,6]C[6,6,6a]C[4]C[6])(C[3,6]C[3,6]O[3]H)(C[4]C[4]H)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	H(C[3,6]C[3,6]C[4,6]O[3])	115.5240	0.000	1	115.5240	0.000	1	115.5240	0.000	1	115.9045	0.290	2	115.9045	0.290	2	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3]	C[4]	H	4:4:2:1:	3:4:4:1:	4:	C[4]-4:C[3]-4:O[3]-2:H-1:	C[4,6a]-3:C[3]-4:C[4]-4:H-1:	C[3]-4:	C[3](C[4]C[4,6a]C[4]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[4](C[4,6a]C[4,6a]C[6a])(C[3]C[3]O[3]H)(C[4]C[4,6a]CH)(H)	H(C[3]C[3]C[4]O[3])	C[3](C[4]C[4,6a]C[4]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|H<1>,2|C<3>}	C[4](C[4,6a]C[4,6a]C[6a])(C[3]C[3]O[3]H)(C[4]C[4,6a]CH)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3]C[4]O[3])	115.9010	0.000	1	115.9010	0.000	1	115.9010	0.000	1	115.9010	0.000	1	115.0064	1.903	5	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3]	C[4]	H	4:4:2:1:	4:4:3:1:	4:	C[4]-4:C[3]-4:O[3]-2:H-1:	C[4]-4:C[3]-4:C[4]-3:Br-1:	C[3]-4:	C[3](C[4]C[4]2Br)(C[3]O[3]CH)(O[3]C[3])(H)	C[4](C[4]C[6a]N[4]H)(C[3]C[3]O[3]H)(C[4]N[4]O)(Br)	H(C[3]C[3]C[4]O[3])	C[3](C[4]C[4]2Br)(C[3]O[3]CH)(O[3]C[3])(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[4](C[4]C[6a]N[4]H)(C[3]C[3]O[3]H)(C[4]N[4]O)(Br){1|H<1>,2|C<3>,2|C<4>}	H(C[3]C[3]C[4]O[3])	115.6505	0.057	2	115.6505	0.003	2	115.6505	0.003	2	115.6505	0.003	2	115.0064	1.903	5	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3]	C[4]	H	4:4:4:1:	4:3:4:1:	4:	C[4]-4:C[3]-4:C[3]-4:H-1:	C[4,5]-4:C[4]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[4]C[4,5]C[4]H)(C[3]C[3]HH)2(H)	C[4](C[4,5]C[5,6a]C[4,5]H)(C[4]C[4,5]C)(C[3]C[3]2H)(H)	H(C[3]C[3]2C[4])	C[3](C[4]C[4,5]C[4]H)(C[3]C[3]HH)2(H){1|C<4>,1|H<1>,2|C<3>}	C[4](C[4,5]C[5,6a]C[4,5]H)(C[4]C[4,5]C)(C[3]C[3]2H)(H){1|N<3>,2|C<3>,5|H<1>}	H(C[3]C[3]2C[4])	115.2560	0.000	1	115.2560	0.000	1	115.2560	0.000	1	115.2560	0.000	1	115.0064	1.903	5	120.2811	23.362	18
486	478	951	0:SP3_SP-NON_SP3	C[3]	C[4]	H	4:4:4:1:	4:4:4:1:	4:	C[4]-4:C[3]-4:C[3]-4:H-1:	C[4,6,6]-4:C[4]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[4]C[4,6,6]C[4]H)(C[3]C[3]CH)2(H)	C[4](C[4,6,6]C[4,6,6]C[5,3x6]H)(C[4]C[4,6,6]CH)(C[3]C[3]2H)(H)	H(C[3]C[3]2C[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[4](C[4,6,6]C[4,6,6]C[5,3x6]H)(C[4]C[4,6,6]CH)(C[3]C[3]2H)(H){2|C<3>,3|C<4>,4|H<1>}	H(C[3]C[3]2C[4])	112.5740	0.000	1	112.5740	0.000	1	112.5740	0.000	1	112.5740	0.000	1	115.0064	1.903	5	120.2811	23.362	18
486	478	952	0:SP3_SP3_SP3	C[3,4]	C[4]	S	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[3,4]-4:C[3]-4:C[4]-4:S-4:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:C[6a]-3:O-1:O-1:	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO)	C[4](C[3,4]C[3,4]C[3]S)(C[4]C[3,4]HH)(H)2	S(C[3,4]C[3,4]C[3]C[4])(C[6a]C[6a]2)(O)2	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO){2|H<1>}	C[4](C[3,4]C[3,4]C[3]S)(C[4]C[3,4]HH)(H)2{3|H<1>}	S(C[3,4]C[3,4]C[3]C[4])(C[6a]C[6a]2)(O)2	126.1605	0.146	2	126.1605	0.021	2	126.1605	0.021	2	126.1605	0.021	2	126.1605	0.021	2	126.1605	0.021	2
486	478	962	0:SP3_SP3_SP3	C[3,4,6]	C[4,6]	O[3]	4:4:4:2:	4:4:2:1:	4:4:	C[4,6]-4:C[4,6]-4:C[3,6]-4:O[3]-2:	C[3,4,6]-4:C[4,6]-4:O[6]-2:H-1:	C[3,4,6]-4:C[3,6]-4:	C[3,4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[4,6](C[3,4,6]C[3,6]C[4,6]O[3])(C[4,6]C[4,6]C[6]O)(O[6]C[6])(H)	O[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)	C[3,4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,3|C<4>,4|H<1>}	C[4,6](C[3,4,6]C[3,6]C[4,6]O[3])(C[4,6]C[4,6]C[6]O)(O[6]C[6])(H){3|C<4>,6|H<1>}	O[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H){1|O<2>,3|C<4>,4|H<1>}	124.3440	0.000	1	124.3440	0.000	1	124.3440	0.000	1	124.3440	0.000	1	127.1305	15.529	2	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3,4,6]	C[4,6]	O[3]	4:4:4:2:	4:4:4:1:	4:4:	C[4,6]-4:C[4,6]-4:C[3,6]-4:O[3]-2:	C[3,4,6]-4:C[4,6]-4:C[6]-4:H-1:	C[3,4,6]-4:C[3,6]-4:	C[3,4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[4,6](C[3,4,6]C[3,6]C[4,6]O[3])(C[4,6]C[4,6]C[6]O)(C[6]C[6]HH)(H)	O[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)	C[3,4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,3|C<4>,4|H<1>}	C[4,6](C[3,4,6]C[3,6]C[4,6]O[3])(C[4,6]C[4,6]C[6]O)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,6|H<1>}	O[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H){1|O<2>,3|C<4>,4|H<1>}	129.9170	0.000	1	129.9170	0.000	1	129.9170	0.000	1	129.9170	0.000	1	127.1305	15.529	2	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3,4]	C[4,4,5]	O[3]	4:4:2:1:	4:4:4:4:	4:4:	C[4,4,5]-4:C[3,4]-4:O[3]-2:H-1:	C[3,4]-4:C[4,4]-4:C[4,5]-4:C[5]-4:	C[3,4]-4:C[3,4]-4:	C[3,4](C[4,4,5]C[4,4]C[4,5]C[5])(C[3,4]C[4,4]O[3]H)(O[3]C[3,4])(H)	C[4,4,5](C[3,4]C[3,4]O[3]H)(C[4,4]C[3,4]C[4]H)(C[4,5]C[4]C[5]H)(C[5]O[5]HH)	O[3](C[3,4]C[4,4,5]C[3,4]H)(C[3,4]C[3,4]C[4,4]H)	C[3,4](C[4,4,5]C[4,4]C[4,5]C[5])(C[3,4]C[4,4]O[3]H)(O[3]C[3,4])(H){1|O<2>,2|C<4>,4|H<1>}	C[4,4,5](C[3,4]C[3,4]O[3]H)(C[4,4]C[3,4]C[4]H)(C[4,5]C[4]C[5]H)(C[5]O[5]HH){1|C<3>,4|H<1>}	O[3](C[3,4]C[4,4,5]C[3,4]H)(C[3,4]C[3,4]C[4,4]H){1|H<1>,3|C<4>}	106.8050	0.000	1	106.8050	0.000	1	106.8050	0.000	1	106.8050	0.000	1	106.8050	0.000	1	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3,4]	C[4,4]	O[3]	4:4:2:1:	4:4:4:1:	4:4:	C[3,4]-4:C[4,4]-4:O[3]-2:H-1:	C[4,4,5]-4:C[3,4]-4:C[4]-4:H-1:	C[3,4]-4:C[3,4]-4:	C[3,4](C[3,4]C[4,4,5]O[3]H)(C[4,4]C[4,4,5]C[4]H)(O[3]C[3,4])(H)	C[4,4](C[4,4,5]C[3,4]C[4,5]C[5])(C[3,4]C[3,4]O[3]H)(C[4]C[4,5]CH)(H)	O[3](C[3,4]C[4,4,5]C[3,4]H)(C[3,4]C[3,4]C[4,4]H)	C[3,4](C[3,4]C[4,4,5]O[3]H)(C[4,4]C[4,4,5]C[4]H)(O[3]C[3,4])(H){1|C<3>,1|H<1>,2|C<4>}	C[4,4](C[4,4,5]C[3,4]C[4,5]C[5])(C[3,4]C[3,4]O[3]H)(C[4]C[4,5]CH)(H){1|C<4>,1|O<2>,4|H<1>}	O[3](C[3,4]C[4,4,5]C[3,4]H)(C[3,4]C[3,4]C[4,4]H){1|H<1>,3|C<4>}	105.5350	0.000	1	105.5350	0.000	1	105.5350	0.000	1	105.5350	0.000	1	105.5350	0.000	1	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3,4]	C[4]	O[3]	4:4:3:2:	4:4:3:1:	4:4:	C[4]-4:C[3]-4:C[4]-3:O[3]-2:	C[3,4]-4:C[5]-4:N[4]-3:H-1:	C[3,4]-4:C[3]-4:	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[4](C[3,4]C[3]C[4]O[3])(C[5]C[5]O[5]H)(N[4]C[6a]C[4])(H)	O[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HN)	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[4](C[3,4]C[3]C[4]O[3])(C[5]C[5]O[5]H)(N[4]C[6a]C[4])(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HN){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	124.7120	0.000	1	124.7120	0.000	1	124.7120	0.000	1	124.7120	0.000	1	121.3728	9.275	13	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3,4]	C[4]	O[3]	4:4:4:2:	4:3:1:1:	4:4:	C[3,3]-4:C[4]-4:C[4]-4:O[3]-2:	C[3,4]-4:N[4]-3:H-1:H-1:	C[3,3]-4:C[3,4]-4:	C[3,4](C[3,3]C[3]2O[3])(C[4]N[4]HH)2(O[3]C[3,3])	C[4](C[3,4]C[3,3]C[4]O[3])(N[4]C[4]C)(H)2	O[3](C[3,3]C[3,4]C[3]2)(C[3,4]C[3,3]C[4]2)	C[3,4](C[3,3]C[3]2O[3])(C[4]N[4]HH)2(O[3]C[3,3]){1|C<4>,4|H<1>}	C[4](C[3,4]C[3,3]C[4]O[3])(N[4]C[4]C)(H)2{2|C<4>,2|H<1>}	O[3](C[3,3]C[3,4]C[3]2)(C[3,4]C[3,3]C[4]2){1|N<3>,8|H<1>}	125.9555	0.814	2	125.9555	0.662	2	125.9555	0.662	2	125.9555	0.662	2	121.3728	9.275	13	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3,4]	C[4]	O[3]	4:4:4:2:	4:4:1:1:	4:4:	C[4]-4:C[4]-4:P[3]-4:O[3]-2:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:P[3]-4:	C[3,4](C[4]C[4]HH)2(P[3]O[3]CW)(O[3]P[3])	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2	O[3](C[3,4]C[4]2P[3])(P[3]C[3,4]CW)	C[3,4](C[4]C[4]HH)2(P[3]O[3]CW)(O[3]P[3]){2|H<1>}	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2{1|C<4>,1|W<6>,2|H<1>}	O[3](C[3,4]C[4]2P[3])(P[3]C[3,4]CW){1|C<4>,4|H<1>}	122.0030	0.484	4	122.0030	0.234	4	122.0030	0.234	4	120.1224	4.650	10	121.3728	9.275	13	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3,4]	C[4]	O[3]	4:4:4:2:	4:4:1:1:	4:4:	P[3]-4:C[4]-4:C[4]-4:O[3]-2:	C[3,4]-4:C[4]-4:H-1:H-1:	C[3,4]-4:P[3]-4:	C[3,4](P[3]C[5]O[3]W)(C[4]C[4]HH)2(O[3]P[3])	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2	O[3](C[3,4]C[4]2P[3])(P[3]C[3,4]C[5]W)	C[3,4](P[3]C[5]O[3]W)(C[4]C[4]HH)2(O[3]P[3]){1|C<4>,2|C<3>,2|H<1>}	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2{1|C<4>,1|W<6>,2|H<1>}	O[3](C[3,4]C[4]2P[3])(P[3]C[3,4]C[5]W){2|C<3>,2|C<4>,4|H<1>}	119.0070	2.349	2	119.0070	5.518	2	119.0070	5.518	2	120.1224	4.650	10	121.3728	9.275	13	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3,4]	C[4]	O[3]	4:4:4:2:	4:4:1:1:	4:4:	P[3]-4:C[4]-4:C[4]-4:O[3]-2:	C[3,4]-4:C[4]-4:H-1:H-1:	P[3]-4:C[3,4]-4:	C[3,4](P[3]C[5]O[3]Cr)(C[4]C[4]HH)2(O[3]P[3])	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2	O[3](P[3]C[3,4]C[5]Cr)(C[3,4]C[4]2P[3])	C[3,4](P[3]C[5]O[3]Cr)(C[4]C[4]HH)2(O[3]P[3]){1|C<4>,2|C<3>,2|H<1>}	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2{1|Cr<6>,1|C<4>,2|H<1>}	O[3](P[3]C[3,4]C[5]Cr)(C[3,4]C[4]2P[3]){2|C<3>,2|C<4>,4|H<1>}	118.4145	2.217	2	118.4145	4.914	2	118.7995	3.997	4	120.1224	4.650	10	121.3728	9.275	13	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3,4]	C[4]	O[3]	4:4:4:2:	4:4:1:1:	4:4:	P[3]-4:C[4]-4:C[4]-4:O[3]-2:	C[3,4]-4:C[4]-4:H-1:H-1:	P[3]-4:C[3,4]-4:	C[3,4](P[3]C[5]O[3]Mo)(C[4]C[4]HH)2(O[3]P[3])	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2	O[3](P[3]C[3,4]C[5]Mo)(C[3,4]C[4]2P[3])	C[3,4](P[3]C[5]O[3]Mo)(C[4]C[4]HH)2(O[3]P[3]){1|C<4>,2|C<3>,2|H<1>}	C[4](C[3,4]C[4]O[3]P[3])(C[4]C[4]HH)(H)2{1|Mo<6>,1|C<4>,2|H<1>}	O[3](P[3]C[3,4]C[5]Mo)(C[3,4]C[4]2P[3]){2|C<3>,2|C<4>,4|H<1>}	119.1845	2.546	2	119.1845	6.484	2	118.7995	3.997	4	120.1224	4.650	10	121.3728	9.275	13	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3,5,6]	C[4,5,6]	O[3]	4:4:4:2:	4:4:3:2:	4:4:	C[4,5,6]-4:C[3,6]-4:C[5]-4:O[3]-2:	C[3,5,6]-4:C[4,5,6]-4:C[6]-3:O[4]-2:	C[3,5,6]-4:C[3,6]-4:	C[3,5,6](C[4,5,6]C[4,5,6]C[6]O[4])(C[3,6]C[6]O[3]H)(C[5]C[5,6]HH)(O[3]C[3,6])	C[4,5,6](C[3,5,6]C[3,6]C[5]O[3])(C[4,5,6]C[5,6]C[4]C[6])(C[6]C[6]H)(O[4]C[4])	O[3](C[3,5,6]C[4,5,6]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H)	C[3,5,6](C[4,5,6]C[4,5,6]C[6]O[4])(C[3,6]C[6]O[3]H)(C[5]C[5,6]HH)(O[3]C[3,6]){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[4,5,6](C[3,5,6]C[3,6]C[5]O[3])(C[4,5,6]C[5,6]C[4]C[6])(C[6]C[6]H)(O[4]C[4]){1|C<3>,3|C<4>,8|H<1>}	O[3](C[3,5,6]C[4,5,6]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	114.4110	0.575	3	114.4110	0.330	3	114.4110	0.330	3	114.4110	0.330	3	114.4110	0.330	3	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3,6]	C[4,6]	O[3]	4:4:2:1:	4:4:3:1:	4:4:	C[3,6]-4:C[4,6]-4:O[3]-2:H-1:	C[3,6]-4:C[4,6]-4:C[4]-3:H-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[4,6]C[4,6]C[4]H)(O[3]C[3,6])(H)	C[4,6](C[3,6]C[3,6]O[3]H)(C[4,6]C[5,6]C[4]C)(C[4]C[4]O)(H)	O[3](C[3,6]C[3,6]C[4,6]H)(C[3,6]C[3,6]C[5,6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[4,6]C[4,6]C[4]H)(O[3]C[3,6])(H){1|H<1>,1|O<1>,4|C<4>}	C[4,6](C[3,6]C[3,6]O[3]H)(C[4,6]C[5,6]C[4]C)(C[4]C[4]O)(H){2|C<4>,4|H<1>}	O[3](C[3,6]C[3,6]C[4,6]H)(C[3,6]C[3,6]C[5,6]H){1|C<3>,2|H<1>,3|C<4>}	115.5840	0.000	1	115.5840	0.000	1	115.5840	0.000	1	116.3295	1.112	2	115.2534	2.854	5	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3,6]	C[4,6]	O[3]	4:4:2:1:	4:4:3:1:	4:4:	C[4,6]-4:C[3,6]-4:O[3]-2:H-1:	C[4,6,6]-4:C[3,6]-4:C[4]-3:H-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[4,6]C[4,6,6]C[4]H)(C[3,6]C[6,6a]O[3]H)(O[3]C[3,6])(H)	C[4,6](C[4,6,6]C[6,6,6a]C[4]C[6])(C[3,6]C[3,6]O[3]H)(C[4]C[4]H)(H)	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[4,6]H)	C[3,6](C[4,6]C[4,6,6]C[4]H)(C[3,6]C[6,6a]O[3]H)(O[3]C[3,6])(H){1|H<1>,4|C<3>}	C[4,6](C[4,6,6]C[6,6,6a]C[4]C[6])(C[3,6]C[3,6]O[3]H)(C[4]C[4]H)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[4,6]H){1|C<4>,1|H<1>,3|C<3>}	117.0750	0.000	1	117.0750	0.000	1	117.0750	0.000	1	116.3295	1.112	2	115.2534	2.854	5	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3,6]	C[4,6]	O[3]	4:4:4:2:	4:4:4:4:	4:4:	C[4,6]-4:C[4,6]-4:C[3]-4:O[3]-2:	C[3,6]-4:C[3,6]-4:C[4]-4:C[4]-4:	C[3,6]-4:C[3]-4:	C[3,6](C[4,6]C[3,6]C[4]2)2(C[3]O[3]HH)(O[3]C[3])	C[4,6](C[3,6]C[4,6]C[3]O[3])2(C[4]C[4]HH)2	O[3](C[3,6]C[4,6]2C[3])(C[3]C[3,6]HH)	C[3,6](C[4,6]C[3,6]C[4]2)2(C[3]O[3]HH)(O[3]C[3]){2|O<2>,5|C<4>,8|H<1>}	C[4,6](C[3,6]C[4,6]C[3]O[3])2(C[4]C[4]HH)2{5|C<4>,6|H<1>}	O[3](C[3,6]C[4,6]2C[3])(C[3]C[3,6]HH){6|C<4>}	114.5360	1.795	3	114.5360	3.223	3	114.5360	3.223	3	114.5360	3.223	3	115.2534	2.854	5	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3]	C[4]	O[3]	4:4:2:1:	3:4:4:1:	4:4:	C[4]-4:C[3]-4:O[3]-2:H-1:	C[4,6a]-3:C[3]-4:C[4]-4:H-1:	C[3]-4:C[3]-4:	C[3](C[4]C[4,6a]C[4]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[4](C[4,6a]C[4,6a]C[6a])(C[3]C[3]O[3]H)(C[4]C[4,6a]CH)(H)	O[3](C[3]C[3]C[4]H)(C[3]C[3]CH)	C[3](C[4]C[4,6a]C[4]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|H<1>,2|C<3>}	C[4](C[4,6a]C[4,6a]C[6a])(C[3]C[3]O[3]H)(C[4]C[4,6a]CH)(H){1|C<4>,2|C<3>,2|H<1>}	O[3](C[3]C[3]C[4]H)(C[3]C[3]CH){1|C<3>,1|C<4>,1|H<1>}	115.4980	0.000	1	115.4980	0.000	1	115.4980	0.000	1	115.4980	0.000	1	115.3387	0.025	3	118.2130	30.764	28
486	478	962	0:SP3_SP3_SP3	C[3]	C[4]	O[3]	4:4:2:1:	4:4:3:1:	4:4:	C[4]-4:C[3]-4:O[3]-2:H-1:	C[4]-4:C[3]-4:C[4]-3:Br-1:	C[3]-4:C[3]-4:	C[3](C[4]C[4]2Br)(C[3]O[3]CH)(O[3]C[3])(H)	C[4](C[4]C[6a]N[4]H)(C[3]C[3]O[3]H)(C[4]N[4]O)(Br)	O[3](C[3]C[3]C[4]H)(C[3]C[3]CH)	C[3](C[4]C[4]2Br)(C[3]O[3]CH)(O[3]C[3])(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[4](C[4]C[6a]N[4]H)(C[3]C[3]O[3]H)(C[4]N[4]O)(Br){1|H<1>,2|C<3>,2|C<4>}	O[3](C[3]C[3]C[4]H)(C[3]C[3]CH){1|Br<1>,1|C<3>,1|C<4>}	115.2590	0.110	2	115.2590	0.012	2	115.2590	0.012	2	115.2590	0.012	2	115.3387	0.025	3	118.2130	30.764	28
486	478	983	0:SP3_SP1_SP3	C[3,4]	C[4]	C	4:4:4:2:	4:4:4:1:	4:1:	C[3,4]-4:C[3]-4:C[4]-4:C-2:	C[3,4]-4:C[4]-4:C-4:H-1:	C[3,4]-4:N-1:	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]CH)(C[4]C[4]CH)(CN)	C[4](C[3,4]C[3,4]C[3]C)(C[4]C[3,4]HH)(CCHH)(H)	C(C[3,4]C[3,4]C[3]C[4])(N)	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[4](C[3,4]C[3,4]C[3]C)(C[4]C[3,4]HH)(CCHH)(H){1|C<3>,2|H<1>}	C(C[3,4]C[3,4]C[3]C[4])(N)	125.5040	0.000	1	125.5040	0.000	1	125.5040	0.000	1	125.5040	0.000	1	125.5040	0.000	1	125.5040	0.000	1
486	486	486	0:SP3_SP3_SP3	C[3,3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3,3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H)	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H){1|C<4>,3|H<1>}	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<3>,1|O<2>,5|H<1>}	136.8285	0.839	2	136.8285	0.704	2	136.8285	0.704	2	136.8285	0.704	2	136.8285	0.704	2	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3,6]	C[3]	C[3,6]	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H)	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H){1|C<3>,3|H<1>}	134.0295	1.067	2	134.0295	1.139	2	134.0295	1.139	2	134.0295	1.139	2	134.0295	1.139	2	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3,6]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<3>,1|O<2>,5|H<1>}	149.5650	0.095	2	149.5650	0.009	2	149.5650	0.009	2	149.5650	0.009	2	149.5650	0.009	2	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3,3]	7:4:4:1:	7:4:4:4:	7:4:3:4:	Nb[4x3,4]-7:C[3,3]-4:C[3,3]-4:H-1:	Nb[4x3,4]-7:C[3,4]-4:C[3,3]-4:C-4:	Nb[4x3,4]-7:C[3,3]-4:N[3]-3:C-4:	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,4]C)(C[3,3]Nb[4x3,4]N[3]C)(H)	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[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,3]H)(N[3]Nb[4x3,4]C[6a])(CH3)	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,4]C)(C[3,3]Nb[4x3,4]N[3]C)(H){4|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[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,3]H)(N[3]Nb[4x3,4]C[6a])(CH3){1|C<4>,5|C<3>}	130.4590	0.000	1	130.4590	0.000	1	130.4590	0.000	1	130.4590	0.000	1	126.3728	51.875	5	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3,3]	8:4:4:1:	8:4:3:4:	8:4:3:4:	Nb[5x3]-8:C[3,3]-4:C[3,3]-4:H-1:	Nb[5x3]-8:C[3,3]-4:N[3]-3:C-4:	Nb[5x3]-8:C[3,3]-4:N[3]-3:C-4:	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]N[3]C)2(H)	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]C[3,3]H)(N[3]Nb[5x3]C[6a])(CH3)	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]C[3,3]H)(N[3]Nb[5x3]C[6a])(CH3)	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]N[3]C)2(H){2|C<3>,2|C<4>,2|H<1>}	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]C[3,3]H)(N[3]Nb[5x3]C[6a])(CH3){2|H<1>,3|C<3>,3|C<4>}	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]C[3,3]H)(N[3]Nb[5x3]C[6a])(CH3){2|H<1>,3|C<3>,3|C<4>}	134.5960	0.000	1	134.5960	0.000	1	134.5960	0.000	1	134.5960	0.000	1	126.3728	51.875	5	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3,3]	8:4:4:1:	8:4:4:4:	8:4:3:4:	Nb[6x3]-8:C[3,3]-4:C[3,3]-4:H-1:	Nb[6x3]-8:C[3,3]-4:C[3,3]-4:C-4:	Nb[6x3]-8:C[3,3]-4:N[3]-3:C-4:	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(H)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]C[3,3]H)(CH3)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]H)(N[3]Nb[6x3]C[6a])(CH3)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(H){1|C<3>,3|C<4>}	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]C[3,3]H)(CH3){1|C<3>,3|C<4>}	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]H)(N[3]Nb[6x3]C[6a])(CH3){2|C<3>,4|C<4>}	129.0290	0.000	1	129.0290	0.000	1	129.0290	0.000	1	129.0290	0.000	1	126.3728	51.875	5	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3,3]	8:4:4:4:	8:4:4:4:	8:4:3:4:	Nb[6x3]-8:C[3,3]-4:C[3,3]-4:C-4:	Nb[6x3]-8:C[3,3]-4:C[3,3]-4:C-4:	Nb[6x3]-8:C[3,3]-4:N[3]-3:C-4:	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(CCHH)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]C[3,3]H)(CH3)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(N[3]Nb[6x3]C)(CCHH)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(CCHH){1|C<3>,1|H<1>,2|C<4>}	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]C[3,3]H)(CH3){1|C<3>,3|C<4>}	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(N[3]Nb[6x3]C)(CCHH){1|C<3>,1|H<1>,2|C<4>}	120.3290	0.000	1	120.3290	0.000	1	120.3290	0.000	1	120.3290	0.000	1	126.3728	51.875	5	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3,3]	8:4:4:4:	8:4:4:4:	8:4:4:1:	Nb[6x3]-8:C[3,3]-4:C[3,3]-4:C-4:	Nb[6x3]-8:C[3,3]-4:C[3,3]-4:C-4:	Nb[6x3]-8:C[3,3]-4:C[3,3]-4:H-1:	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]C[3,3]H)(CH3)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(CCHH)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(H)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]C[3,3]H)(CH3){1|C<3>,3|C<4>}	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(CCHH){1|C<3>,1|H<1>,2|C<4>}	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(H){1|C<3>,3|C<4>}	117.4510	0.000	1	117.4510	0.000	1	117.4510	0.000	1	117.4510	0.000	1	126.3728	51.875	5	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3]	3:4:4:4:	3:4:4:4:	4:4:1:1:	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]-4:H-1:H-1:	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)(C[3]C[3,3]HH)(H)2	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)(C[3]C[3,3]HH)(H)2{1|C<3>,2|C<4>}	136.8304	1.702	8	136.8304	2.897	8	136.8304	2.897	8	136.8304	2.897	8	137.1136	2.448	24	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3]	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[3,3]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3]-4:C[3,3]-4:C[3,3]-4:P[3]-3:	C[3,3]-4:C[3]-4:H-1: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	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](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2	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>}	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](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2{1|P<3>,3|C<4>}	138.0195	0.877	4	138.0195	0.770	4	138.0195	0.770	4	138.0195	0.770	4	137.1136	2.448	24	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,3]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3]-4:C[3]-4:H-1: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	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	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2	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>}	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>}	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2{1|P<3>,3|C<4>}	137.6095	1.812	4	137.6095	3.283	4	137.6095	3.283	4	137.0005	2.695	12	137.1136	2.448	24	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3]-4:C[3]-4:H-1: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	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[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2	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[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[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2{1|C<3>,3|C<4>}	136.6960	1.584	8	136.6960	2.509	8	136.6960	2.509	8	137.0005	2.695	12	137.1136	2.448	24	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,4]	C[3,3]	7:4:4:4:	7:4:3:3:	7:4:4:1:	Nb[4x3,4]-7:C[3,4]-4:C[3,3]-4:C-4:	Nb[4x3,4]-7:C[3,3]-4:C[4]-3:C[6a]-3:	Nb[4x3,4]-7:C[3,3]-4:C[3,3]-4:H-1:	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[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[3,3]Nb[4x3,4]C[3,4]C)(C[3,3]Nb[4x3,4]N[3]C)(H)	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[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[3,3]Nb[4x3,4]C[3,4]C)(C[3,3]Nb[4x3,4]N[3]C)(H){4|C<3>}	120.4700	0.000	1	120.4700	0.000	1	120.4700	0.000	1	120.4700	0.000	1	120.4700	0.000	1	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,4]	C[3]	4:4:4:2:	4:4:4:2:	4:4:1:1:	C[3,4]-4:C[3]-4:C[3]-4:O[3]-2:	C[3,3]-4:C[4]-4:C[4]-4:O[3]-2:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,3](C[3,4]C[4]2O[3])(C[3]C[3]HH)2(O[3]C[3,4])	C[3,4](C[3,3]C[3]2O[3])(C[4]N[4]HH)2(O[3]C[3,3])	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2	C[3,3](C[3,4]C[4]2O[3])(C[3]C[3]HH)2(O[3]C[3,4]){1|N<3>,4|H<1>}	C[3,4](C[3,3]C[3]2O[3])(C[4]N[4]HH)2(O[3]C[3,3]){1|C<4>,4|H<1>}	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2{2|C<4>}	142.2505	1.562	2	142.2505	2.440	2	142.2505	2.440	2	142.2505	2.440	2	139.1359	4.077	10	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,4]	C[3]	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[3,4]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3]-4:C[3,3]-4:C[3,4]-4:C[4]-3:	C[3,3]-4:C[3]-4:H-1: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	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](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2	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[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](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2{1|C<3>,3|C<4>}	138.3572	1.195	8	138.3572	1.429	8	138.3572	1.429	8	138.3572	1.429	8	139.1359	4.077	10	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,5]	C[3,3]	6:4:4:1:	6:4:4:4:	6:4:3:4:	Nb[3x3,5]-6:C[3,5]-4:C[3,3]-4:H-1:	Nb[3x3,5]-6:C[3,3]-4:C[5,5,6]-4:C-4:	Nb[3x3,5]-6:C[3,3]-4:N[3]-3:C-4:	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,5]Nb[3x3,5]C[5,5,6]C)(C[3,3]Nb[3x3,5]N[3]C)(H)	C[3,5](Nb[3x3,5]C[3,3]2N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,3]H)(C[5,5,6]C[5,5,6]2H)(CH3)	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,5]H)(N[3]Nb[3x3,5]C[6a])(CH3)	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,5]Nb[3x3,5]C[5,5,6]C)(C[3,3]Nb[3x3,5]N[3]C)(H){1|C<3>,1|H<1>,3|C<4>}	C[3,5](Nb[3x3,5]C[3,3]2N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,3]H)(C[5,5,6]C[5,5,6]2H)(CH3){1|C<3>,2|H<1>,5|C<4>}	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,5]H)(N[3]Nb[3x3,5]C[6a])(CH3){2|C<3>,4|C<4>}	130.9640	0.000	1	130.9640	0.000	1	130.9640	0.000	1	130.9640	0.000	1	130.9640	0.000	1	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,6,6]	C[3,6,6]	4:4:4:3:	4:4:4:4:	4:4:4:4:	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:C[3,3]-4:C[3x6]-4:C[3x6]-4:	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[3,6,6](C[3,3]C[3,6,6]C[3,3]C)2(C[3x6]C[6,6]2H)2	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[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>}	104.2560	0.223	2	104.2560	0.050	2	104.2560	0.050	2	104.2560	0.050	2	104.2560	0.050	2	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3,6]	C[3]	4:3:3:4:	4:3:4:1:	4:3:4:1:	C[3,6]-4:N[3,6]-3:N[3]-3:C[3]-4:	C[3,3]-4:N[3,6]-3:C[6]-4:H-1:	C[3,3]-4:N[3]-3:C-4:H-1:	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH)	C[3,6](C[3,3]N[3,6]C[3]N[3])(N[3,6]C[3,3]C[6])(C[6]C[6]CC)(H)	C[3](C[3,3]C[3,6]N[3,6]N[3])(N[3]C[3,3]N[5])(CCHH)(H)	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH){1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C[3,6](C[3,3]N[3,6]C[3]N[3])(N[3,6]C[3,3]C[6])(C[6]C[6]CC)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[3](C[3,3]C[3,6]N[3,6]N[3])(N[3]C[3,3]N[5])(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	150.7000	0.000	1	150.7000	0.000	1	150.7000	0.000	1	150.7000	0.000	1	150.7000	0.000	1	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3]	C[3,3]	4:4:4:4:	4:4:1:1:	4:4:4:4:	C[3]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3](C[3]C[3,3]CH)(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[3,3](C[3]C[3,3]CH)(C[3,3]C[3]3)(C[3]C[3]HH)2	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[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C[3,3](C[3]C[3,3]CH)(C[3,3]C[3]3)(C[3]C[3]HH)2{4|H<1>}	138.5662	1.503	4	138.5662	2.258	4	138.5662	2.258	4	138.5662	2.258	4	138.5662	2.258	4	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3,3]-4:C[3]-4:C[3]-4:H-1:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	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>}	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>}	99.6341	0.078	2	99.6341	0.006	2	99.6341	0.006	2	99.6341	0.006	2	118.9189	370.161	46	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3,3]-4:C[3]-4:C[3]-4:C[6a]-3:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(C[6a]C[6a]2)	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2{2|C<3>,2|H<1>}	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2{2|C<3>,2|H<1>}	99.2258	0.273	9	99.2258	0.074	9	99.2258	0.074	9	99.1056	0.210	10	118.9189	370.161	46	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	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[3,3]-4:H-1:H-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	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	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>}	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>}	98.0243	0.000	1	98.0243	0.000	1	98.0243	0.000	1	99.1056	0.210	10	118.9189	370.161	46	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	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>}	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>}	98.9875	0.000	1	98.9875	0.000	1	98.9182	0.041	10	118.3160	396.984	20	118.9189	370.161	46	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3](C[3,3]C[6a]C[3]2)(C[3]C[3,3]HH)2(SC[6a]OO)	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[6a]C[3]2)(C[3]C[3,3]HH)2(SC[6a]OO){2|C<3>}	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2{2|C<3>,2|H<1>}	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2{2|C<3>,2|H<1>}	98.9105	0.214	9	98.9105	0.046	9	98.9182	0.041	10	118.3160	396.984	20	118.9189	370.161	46	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3	C[3](C[3]C[3,3]N[5]C)(C[3,3]C[3]3)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	C[3](C[3]C[3,3]N[5]C)(C[3,3]C[3]3)(H)2{1|C<3>,1|C<4>,4|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|C<4>,1|N<3>,2|H<1>}	137.5770	1.270	2	137.5770	1.613	2	137.7139	1.866	10	118.3160	396.984	20	118.9189	370.161	46	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2{1|C<3>,1|C<4>,4|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|N<3>,3|H<1>}	137.7481	1.470	8	137.7481	2.162	8	137.7139	1.866	10	118.3160	396.984	20	118.9189	370.161	46	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:3:1:	C[3]-4: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-3:H-1:	C[3,3](C[3]C[3,3]CH)(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(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{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>,1|H<1>,2|C<4>}	C[3](C[3,3]C[3,3]C[3]2)2(CC[4]O)(H){8|H<1>}	136.0145	1.535	4	136.0145	2.356	4	136.0145	2.356	4	136.0145	2.356	4	118.9189	370.161	46	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3,3]-4:N[5]-3:H-1:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H)	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|N<3>,3|H<1>}	137.0026	0.322	8	137.0026	0.104	8	137.0026	0.104	8	137.0026	0.104	8	118.9189	370.161	46	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:3:4:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3,3]-4:N[5]-3:C-4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH)	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|C<4>,1|N<3>,2|H<1>}	136.7730	2.322	2	136.7730	5.392	2	136.7730	5.392	2	136.7730	5.392	2	118.9189	370.161	46	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,3]	C[3,4]	4:4:4:3:	4:4:4:4:	4:4:4:3:	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[3,3]-4:C[3,3]-4:C[3,4]-4:C[4]-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[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]){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[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>}	130.1990	0.839	4	130.1990	0.704	4	130.1990	0.704	4	130.1990	0.704	4	130.1990	0.704	4	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	3:4:4:4:	4:3:4:4:	4:4:1:1:	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]-4:H-1: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	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[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[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>}	128.3978	0.342	4	128.3978	0.117	4	128.3978	0.117	4	128.3978	0.117	4	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:3:4:4:	3:4:4:4:	4:4:1:1:	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[3,4]-4:C[3]-4:H-1: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	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[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[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>}	126.9535	0.666	4	126.9535	0.443	4	126.9535	0.443	4	126.9535	0.443	4	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:3:4:4:	4:3:4:4:	4:4:1:1:	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[3]-4:H-1: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	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[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[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>}	128.9455	0.649	8	128.9455	0.422	8	128.9455	0.422	8	128.9455	0.422	8	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	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>}	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>}	113.9025	0.618	4	113.9025	0.382	4	113.9025	0.382	4	113.9438	0.742	6	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	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>}	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>}	115.1550	0.000	1	115.1550	0.000	1	115.1550	0.000	1	113.9438	0.742	6	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	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](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)	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]2H)(H)2	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>}	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]2H)(H)2{1|Br<1>,1|C<4>,3|C<3>}	112.8980	0.000	1	112.8980	0.000	1	112.8980	0.000	1	113.9438	0.742	6	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:2:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:C[3]-4:O[4]-2:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2(O[4]C[4,6])	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(C[3]C[3]HH)2	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2(O[4]C[4,6]){2|C<3>,4|H<1>}	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(C[3]C[3]HH)2{2|C<3>,6|H<1>}	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	130.6395	0.897	2	130.6395	0.805	2	130.6395	0.805	2	130.7827	1.168	4	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:2:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:C[3]-4:O[4]-2:	C[4,5]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2(O[4]C[4,5])	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(C[3]C[3]HH)2	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2(O[4]C[4,5]){2|C<3>,4|H<1>}	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(C[3]C[3]HH)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	130.9260	1.618	2	130.9260	2.617	2	130.9260	2.617	2	130.7827	1.168	4	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:3:	4:4:4:3:	4:4:1:1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:H-1:H-1:	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)	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)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	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>}	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>}	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>}	108.8723	0.311	4	108.8723	0.096	4	108.9293	0.115	6	108.9293	0.115	6	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:3:	4:4:4:3:	4:4:1:1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:H-1:H-1:	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)	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)(C[6a]C[6a]2)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	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>}	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)(C[6a]C[6a]2){1|Br<1>,4|C<3>,4|H<1>}	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>}	108.6930	0.000	1	108.6930	0.000	1	108.9293	0.115	6	108.9293	0.115	6	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:3:	4:4:4:3:	4:4:1:1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:H-1:H-1:	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)(C[6a]C[6a]2)	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)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2	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)(C[6a]C[6a]2){1|Br<1>,4|C<3>,4|H<1>}	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>}	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2{1|Br<1>,1|C<4>,3|C<3>}	109.3940	0.000	1	109.3940	0.000	1	108.9293	0.115	6	108.9293	0.115	6	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(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]H)(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[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(C[3]C[3]HH)2{1|O<1>,2|C<3>,5|H<1>}	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(C[3]C[3]HH)2{1|O<1>,2|C<3>,5|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	128.1480	0.985	4	128.1480	0.971	4	128.1480	0.971	4	127.8829	3.326	24	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[4,4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(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[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	127.5023	2.726	4	127.5023	7.431	4	127.5023	7.431	4	127.8829	3.326	24	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[4,3x6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,3x6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2{1|O<1>,2|C<4>,3|C<3>,5|H<1>}	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2{1|O<1>,2|C<4>,3|C<3>,5|H<1>}	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,4|C<4>}	127.9030	1.778	4	127.9030	3.161	4	127.9030	3.161	4	127.8829	3.326	24	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[4,4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,4|C<4>}	127.6100	3.272	4	127.6100	10.709	4	127.6100	10.709	4	127.8829	3.326	24	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,1|O<2>,4|C<3>,4|H<1>}	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,4|C<3>,4|H<1>}	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{2|C<3>,3|C<4>}	127.0765	1.312	2	127.0765	1.721	2	128.0973	2.067	4	127.8829	3.326	24	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,4|C<3>,4|H<1>}	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,1|O<2>,4|C<3>,4|H<1>}	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|O<2>,3|C<4>}	129.1180	0.559	2	129.1180	0.312	2	128.0973	2.067	4	127.8829	3.326	24	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(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[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|Cl<1>,1|O<1>,2|C<3>,4|H<1>}	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|Cl<1>,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{1|Cl<1>,1|C<3>,3|C<4>}	128.0367	0.825	4	128.0367	0.680	4	128.0367	0.680	4	127.8829	3.326	24	124.6880	52.467	56	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3]	C[3,4]	4:4:4:4:	4:4:1:1:	4:4:4:2:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[3]-4:O[4]-2:	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(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[3,4](C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2(O[4]C[4,6])	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(C[3]C[3]HH)2{2|C<3>,6|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	C[3,4](C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2(O[4]C[4,6]){2|C<3>,4|H<1>}	129.4770	0.593	2	129.4770	0.351	2	129.4770	0.351	2	129.4868	0.561	4	129.4868	0.561	4	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,4]	C[3]	C[3,4]	4:4:4:4:	4:4:1:1:	4:4:4:2:	C[4,5]-4: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]-4:C[3]-4:O[4]-2:	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(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[3,4](C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2(O[4]C[4,5])	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(C[3]C[3]HH)2{1|N<3>,1|O<1>,2|C<3>,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|O<2>,2|C<3>,2|C<4>}	C[3,4](C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2(O[4]C[4,5]){2|C<3>,4|H<1>}	129.4965	1.153	2	129.4965	1.330	2	129.4965	1.330	2	129.4868	0.561	4	129.4868	0.561	4	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5,5]	C[3,5,5,6]	C[3,5,5]	4:4:4:4:	4:4:4:1:	4:4:4:4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:C[3,5,5]-4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:C[3,5,5]-4:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I){1|I<1>,5|C<4>,6|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|I<1>,4|C<4>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I){1|I<1>,5|C<4>,6|H<1>}	122.4825	1.709	8	122.4825	2.922	8	122.4825	2.922	8	122.4825	2.922	8	122.4825	2.922	8	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:4:	4:4:4:4:	4:4:4:1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:C[3,5,5]-4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:C[3,5,5]-4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:I-1:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I){1|I<1>,5|C<4>,6|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I){1|I<1>,5|C<4>,6|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I){4|C<4>,4|H<1>}	122.4260	1.180	4	122.4260	1.393	4	122.4260	1.393	4	122.4260	1.393	4	122.4260	1.393	4	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	4:3:4:4:	4:3:4:4:	4:4:3:4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH){2|C<4>,2|H<1>,9|C<3>}	128.1050	0.000	1	128.1050	0.000	1	128.6608	0.202	4	128.6608	0.202	4	128.6608	0.202	4	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	4:3:4:4:	4:3:4:4:	4:4:3:4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH){2|C<4>,2|H<1>,9|C<3>}	128.4930	0.000	1	128.4930	0.000	1	128.6608	0.202	4	128.6608	0.202	4	128.6608	0.202	4	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	4:3:4:4:	4:3:4:4:	4:4:3:4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH){2|C<4>,2|H<1>,9|C<3>}	129.0225	0.077	2	129.0225	0.006	2	128.6608	0.202	4	128.6608	0.202	4	128.6608	0.202	4	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3,5]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH){1|N<3>,1|S<4>,2|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH){1|N<3>,1|S<4>,2|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|S<4>,2|H<1>,3|C<4>}	126.9300	3.855	2	126.9300	14.862	2	126.9300	14.862	2	126.9300	14.862	2	126.9300	14.862	2	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	3:4:4:4:	4:4:4:4:	4:4:1:1:	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[3,5]-4:C[3]-4:H-1:H-1:	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[3](C[3,5]C[3,5]C[4,5]C[3])(C[3]C[3,5]HH)(H)2	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[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>}	122.8297	0.967	3	122.8297	0.936	3	122.8297	0.936	3	122.8297	0.936	3	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	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[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[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){2|C<3>,2|H<1>}	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[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>}	115.0810	0.218	2	115.0810	0.047	2	115.0810	0.047	2	115.0810	0.047	2	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H){4|C<3>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|C<4>,3|C<3>,5|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H){2|C<4>,2|H<1>,3|C<3>}	117.1210	0.000	1	117.1210	0.000	1	117.1210	0.000	1	117.1210	0.000	1	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:2:	4:4:2:1:	4:2:1:1:	C[3,5]-4:C[5,6]-4:C[3]-4:O[3]-2:	C[3,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:O[3]-2:H-1:H-1:	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[3]O[3]HH)(O[3]C[3])	C[3,5](C[3,5]C[5,6]C[3]O[3])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H)	C[3](C[3,5]C[3,5]C[5,6]O[3])(O[3]C[3,5])(H)2	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[3]O[3]HH)(O[3]C[3]){2|C<4>,2|H<1>,2|O<2>}	C[3,5](C[3,5]C[5,6]C[3]O[3])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H){1|O<2>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]O[3])(O[3]C[3,5])(H)2{1|H<1>,1|O<2>,4|C<4>}	118.0290	0.000	1	118.0290	0.000	1	118.0290	0.000	1	118.0290	0.000	1	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:2:	4:4:2:4:	4:4:2:1:	C[3,5]-4:C[3]-4:C[5]-4:O[3]-2:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C[3,5]-4:C[3]-4:O[3]-2:H-1:	C[3,5](C[3,5]C[5]O[3]C)(C[3]C[3]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])	C[3,5](C[3,5]C[3]C[5]O[3])(C[5]C[5]HH)(O[3]C[3,5])(CH3)	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CH)(O[3]C[3])(H)	C[3,5](C[3,5]C[5]O[3]C)(C[3]C[3]O[3]H)(C[5]C[5]CH)(O[3]C[3,5]){1|C<4>,5|H<1>}	C[3,5](C[3,5]C[3]C[5]O[3])(C[5]C[5]HH)(O[3]C[3,5])(CH3){1|O<2>,2|C<4>,4|H<1>}	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,4|C<4>}	121.7450	0.000	1	121.7450	0.000	1	127.1970	22.448	3	127.1970	22.448	3	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:2:	4:4:2:4:	4:4:2:1:	C[3,5]-4:C[3]-4:C[5]-4:O[3]-2:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C[3,5]-4:C[3]-4:O[3]-2:H-1:	C[3,5](C[3,5]C[5]O[3]C)(C[3]C[3]O[3]H)(C[5]C[5]CO)(O[3]C[3,5])	C[3,5](C[3,5]C[3]C[5]O[3])(C[5]C[5]HH)(O[3]C[3,5])(CCCH)	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CC)(O[3]C[3])(H)	C[3,5](C[3,5]C[5]O[3]C)(C[3]C[3]O[3]H)(C[5]C[5]CO)(O[3]C[3,5]){2|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]O[3])(C[5]C[5]HH)(O[3]C[3,5])(CCCH){2|C<4>,2|O<2>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CC)(O[3]C[3])(H){1|O<2>,4|C<4>}	129.9230	0.556	2	129.9230	0.309	2	127.1970	22.448	3	127.1970	22.448	3	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:2:	4:4:4:1:	4:4:1:1:	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[3,5]-4:H-1:H-1:	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)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]2O)(H)2	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>}	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>}	117.5505	0.627	2	117.5505	0.393	2	117.5505	0.393	2	117.5505	0.393	2	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:2:	4:4:4:2:	4:4:1:1:	C[3,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3,5]C[3]2O[5])(C[3]C[3]HH)2(O[5]C[5,6])	C[3,5](C[3,5]C[3]2O[5])(C[3]C[3]HH)2(O[5]C[5,6])	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3]2O[5])(C[3]C[3]HH)2(O[5]C[5,6]){1|C<3>,1|N<3>,4|H<1>}	C[3,5](C[3,5]C[3]2O[5])(C[3]C[3]HH)2(O[5]C[5,6]){1|C<3>,1|N<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|O<2>,3|C<4>}	125.9780	0.435	4	125.9780	0.189	4	125.9780	0.189	4	125.9780	0.189	4	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:2:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3,5]C[3]2C[5])(C[3]C[3]HH)2(O[5]C[5])	C[3,5](C[3,5]C[3]2O[5])(C[5]C[6a]C[5]H)(C[3]C[3]HH)2	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3]2C[5])(C[3]C[3]HH)2(O[5]C[5]){1|C<3>,1|O<1>,5|H<1>}	C[3,5](C[3,5]C[3]2O[5])(C[5]C[6a]C[5]H)(C[3]C[3]HH)2{1|O<1>,2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|C<3>,3|C<4>}	126.2825	1.558	2	126.2825	2.427	2	126.2825	2.427	2	126.2825	2.427	2	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	3:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[3]-4:C[5]-3:	C[6a]-3:C[3,5]-4:C[3,5]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H)	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H){2|C<3>,4|H<1>}	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH){3|C<3>,7|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	122.0940	1.250	2	122.0940	1.563	2	122.0940	1.563	2	122.0940	1.563	2	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|C<4>,3|C<3>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H){4|C<3>,5|H<1>}	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{2|C<3>,2|C<4>,3|H<1>}	113.9190	0.000	1	113.9190	0.000	1	113.9190	0.000	1	113.9190	0.000	1	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	3:4:4:4:	4:4:1:1:	C[3,5]-4:P[5]-4:C[3]-4:C[3]-4:	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[3,5](C[3,5]C[4,5]C[3]2)(P[5]C[4,5]C[6a]W)(C[3]C[3]HH)2	C[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[3]P[5])(C[3]C[3,5]HH)(H)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{2|C<3>,2|C<4>,4|H<1>}	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[3]P[5])(C[3]C[3,5]HH)(H)2{1|W<6>,2|C<4>,3|C<3>}	120.0307	1.129	4	120.0307	1.274	4	120.0307	1.274	4	120.0307	1.274	4	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|S<4>,3|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H){1|C<3>,5|C<4>,6|H<1>}	126.1690	0.000	1	126.1690	0.000	1	126.1690	0.000	1	123.9467	7.470	3	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|S<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H){1|C<3>,2|C<4>,4|H<1>}	124.7760	0.000	1	124.7760	0.000	1	122.8355	7.531	2	123.9467	7.470	3	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,4|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	120.8950	0.000	1	120.8950	0.000	1	122.8355	7.531	2	123.9467	7.470	3	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]2C[5])(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH){1|N<3>,1|S<4>,2|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH){1|N<3>,1|S<4>,2|C<4>,6|H<1>}	C[3](C[3,5]C[3,5]2C[5])(C[3,5]C[3,5]C[5]C)(H)2{1|N<3>,3|C<4>,4|H<1>}	122.4640	2.551	2	122.4640	6.509	2	122.4640	6.509	2	122.4640	6.509	2	122.0656	18.190	30	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5]	4:4:4:1:	4:4:3:3:	4:4:4:2:	C[3,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,5]-4:C[3,5]-4:C[3]-4:O-2:	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)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[3,5]H)(C[6a]C[6a]2)(C[6]C[6]H)	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){2|C<4>,3|C<3>,7|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[3,5]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<3>,3|C<4>,7|H<1>}	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>}	119.7045	0.648	2	119.7045	0.420	2	119.7045	0.420	2	119.7045	0.420	2	119.7045	0.420	2	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	3:4:4:4:	4:4:1:1:	4:4:4:3:	C[6a]-3:C[3,5]-4:C[3,5]-4:C[3]-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[3]-4:C[5]-3:	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H)	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH){3|C<3>,7|H<1>}	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,2|C<4>,3|C<3>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H){2|C<3>,4|H<1>}	114.4970	0.000	1	114.4970	0.000	1	114.4970	0.000	1	114.4970	0.000	1	120.5521	28.840	8	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3]-4:C[3,5]-4:H-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[3,5](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[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[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[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>}	114.3685	0.507	2	114.3685	0.257	2	114.3685	0.257	2	114.3685	0.257	2	120.5521	28.840	8	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:1:1:	4:4:4:2:	C[3,5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5](C[3,5]C[3]2O[5])(C[5]C[6a]C[5]H)(C[3]C[3]HH)2	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3]2C[5])(C[3]C[3]HH)2(O[5]C[5])	C[3,5](C[3,5]C[3]2O[5])(C[5]C[6a]C[5]H)(C[3]C[3]HH)2{1|O<1>,2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[3,5](C[3,5]C[3]2C[5])(C[3]C[3]HH)2(O[5]C[5]){1|C<3>,1|O<1>,5|H<1>}	122.1905	2.382	2	122.1905	5.675	2	122.1905	5.675	2	122.1905	5.675	2	120.5521	28.840	8	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	125.6665	0.974	2	125.6665	0.948	2	125.6007	0.487	3	125.6007	0.487	3	120.5521	28.840	8	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,3|C<3>,5|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	125.4690	0.000	1	125.4690	0.000	1	125.6007	0.487	3	125.6007	0.487	3	120.5521	28.840	8	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,7|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H){1|C<3>,5|C<4>,6|H<1>}	122.2390	0.000	1	122.2390	0.000	1	122.2390	0.000	1	120.3213	2.432	6	120.3213	2.432	6	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,7|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H){1|C<3>,2|C<4>,4|H<1>}	120.5590	0.000	1	120.5590	0.000	1	119.9378	1.937	5	120.3213	2.432	6	120.3213	2.432	6	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	118.8720	0.198	2	118.8720	0.039	2	119.9378	1.937	5	120.3213	2.432	6	120.3213	2.432	6	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,3|C<3>,5|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	122.0910	0.000	1	122.0910	0.000	1	119.9378	1.937	5	120.3213	2.432	6	120.3213	2.432	6	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,4|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	119.2950	0.000	1	119.2950	0.000	1	119.9378	1.937	5	120.3213	2.432	6	120.3213	2.432	6	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:4:2:	4:4:4:2:	4:4:2:1:	C[3,6,6]-4:C[3,6]-4:C[3,6]-4:O[3]-2:	C[3,6,6]-4:C[3,6]-4:C[3]-4:O[3]-2:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3])	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,5|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3]){1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|H<1>,2|O<2>,4|C<4>}	120.6650	0.000	1	120.6650	0.000	1	120.6650	0.000	1	120.6650	0.000	1	120.6650	0.000	1	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3]	4:4:4:2:	4:4:4:2:	4:2:1:1:	C[3,6,6]-4:C[3,6]-4:C[3]-4:O[3]-2:	C[3,6,6]-4:C[3,6]-4:C[3,6]-4:O[3]-2:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3])	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[3](C[3,6]C[3,6,6]C[3,6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3]){1|O<2>,2|H<1>,3|C<4>}	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,5|C<4>,5|H<1>}	C[3](C[3,6]C[3,6,6]C[3,6]O[3])(O[3]C[3,6])(H)2{2|O<2>,4|C<4>}	118.0480	0.000	1	118.0480	0.000	1	118.0480	0.000	1	118.0480	0.000	1	118.0480	0.000	1	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:4:2:	4:4:4:2:	4:3:2:2:	C[3,6]-4:C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:C[6]-3:O[3]-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])	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])	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]){1|H<1>,1|O<1>,2|O<2>,4|C<3>}	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>}	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>}	114.9732	0.732	8	114.9732	0.536	8	114.9732	0.536	8	114.9732	0.536	8	114.9732	0.536	8	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:4:	4:4:4:2:	4:4:1:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:C[3]-4:O[6]-2:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]2O[6])(C[3]C[3]HH)2	C[3,6](C[3,6]C[6,6a]C[3]2)(C[3]C[3]HH)2(O[6]C[6])	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]2O[6])(C[3]C[3]HH)2{3|C<3>,5|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]2)(C[3]C[3]HH)2(O[6]C[6]){1|O<1>,2|C<3>,4|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	118.5005	0.770	4	118.5005	0.593	4	118.5005	0.593	4	118.5005	0.593	4	120.9503	9.133	17	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:2:4:4:	4:2:4:4:	4:4:1:1:	C[3,6]-4:O[6]-2:C[3]-4:C[3]-4:	C[3,6]-4:O[6]-2:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2{1|C<3>,2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2{1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	122.0565	0.680	2	122.7233	0.769	4	122.7233	0.769	4	122.7233	0.769	4	120.9503	9.133	17	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:2:4:4:	4:2:4:4:	4:4:1:1:	C[3,6]-4:O[6]-2:C[3]-4:C[3]-4:	C[3,6]-4:O[6]-2:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2{1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2{1|C<3>,2|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	123.3900	0.256	2	122.7233	0.769	4	122.7233	0.769	4	122.7233	0.769	4	120.9503	9.133	17	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:2:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	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[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])(H)	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){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	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])(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3,6]2H)2(COO)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	116.7140	0.000	1	116.7140	0.000	1	116.7140	0.000	1	116.7140	0.000	1	120.9503	9.133	17	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:2:3:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:C-3:	C[3,6]-4:C[3,6]-4:C-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)	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](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){1|C<4>,1|O<2>,2|H<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){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3,6]2H)2(COO)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	117.3560	0.000	1	117.3560	0.000	1	117.3560	0.000	1	117.3560	0.000	1	120.9503	9.133	17	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3: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)	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[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){1|H<1>,6|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>,1|N<3>,5|C<3>}	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>}	116.7290	0.000	1	116.7290	0.000	1	116.7290	0.000	1	116.7290	0.000	1	120.9503	9.133	17	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:2:	3:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[3]-4:O[6]-2:	C[6,6a]-3:C[3,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3,6]C[6,6a]C[3]2)(C[3]C[3]HH)2(O[6]C[6])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]2O[6])(C[3]C[3]HH)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[3,6]C[6,6a]C[3]2)(C[3]C[3]HH)2(O[6]C[6]){1|O<1>,2|C<3>,4|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]2O[6])(C[3]C[3]HH)2{3|C<3>,5|H<1>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{2|C<3>,2|C<4>}	124.4770	1.456	4	124.4770	2.121	4	124.4770	2.121	4	124.4770	2.121	4	120.9503	9.133	17	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:2:	4:4:2:4:	4:2:1:1:	C[3,6,6]-4:C[3,6]-4:C[3]-4:O[3]-2:	C[3,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3])	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH)	C[3](C[3,6]C[3,6,6]C[3,6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3]){1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH){2|C<4>,2|O<2>,3|H<1>}	C[3](C[3,6]C[3,6,6]C[3,6]O[3])(O[3]C[3,6])(H)2{2|O<2>,4|C<4>}	121.7530	0.000	1	121.7530	0.000	1	121.7530	0.000	1	121.7530	0.000	1	120.9503	9.133	17	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:3:4:	4:4:4:1:	C[3,6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3,6]-4:C[3]-4:C[3]-4:H-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH)	C[3,6](C[3,6]C[3]2C[6])(C[3]C[3,6]HH)(C[6]C[6]H)(CH3)	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH){1|C<3>,1|S<4>,5|H<1>}	C[3,6](C[3,6]C[3]2C[6])(C[3]C[3,6]HH)(C[6]C[6]H)(CH3){1|N<3>,2|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	120.8000	0.000	1	120.8000	0.000	1	120.8000	0.000	1	120.8000	0.000	1	120.9503	9.133	17	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:1:	4:4:3:3:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-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[3,6](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[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[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[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>,6|C<3>}	120.9160	0.000	1	120.9160	0.000	1	120.9160	0.000	1	120.9160	0.000	1	120.9160	0.000	1	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[3,6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[3]-4:H-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH)	C[3](C[3,6]C[3,6]C[3]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH){1|C<3>,1|S<4>,5|H<1>}	C[3](C[3,6]C[3,6]C[3]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	121.4020	0.000	1	121.4020	0.000	1	121.4020	0.000	1	121.4020	0.000	1	121.4020	0.000	1	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5,6]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH)	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]C[3,5]H)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H){1|C<3>,5|C<4>,6|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|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]C[3,5]H)(H){4|C<4>,5|H<1>}	119.1990	3.093	2	119.1990	9.566	2	119.1990	9.566	2	119.1990	9.566	2	119.1990	9.566	2	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:2:1:	4:4:4:2:	4:2:4:1:	C[3,5]-4:C[3]-4:O[3]-2:H-1:	C[3,5]-4:C[3]-4:C[5]-4:O[3]-2:	C[3]-4:O[3]-2:C-4:H-1:	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CH)(O[3]C[3])(H)	C[3,5](C[3,5]C[5]O[3]C)(C[3]C[3]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCHH)(H)	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,4|C<4>}	C[3,5](C[3,5]C[5]O[3]C)(C[3]C[3]O[3]H)(C[5]C[5]CH)(O[3]C[3,5]){1|C<4>,5|H<1>}	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCHH)(H){1|O<2>,2|C<4>}	128.5070	0.000	1	128.5070	0.000	1	128.5070	0.000	1	128.5070	0.000	1	123.8812	8.226	13	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:2:1:	4:4:4:2:	4:2:4:4:	C[3,5]-4:C[3]-4:O[3]-2:H-1:	C[3,5]-4:C[3]-4:C[5]-4:O[3]-2:	C[3]-4:O[3]-2:C-4:C-4:	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CC)(O[3]C[3])(H)	C[3,5](C[3,5]C[5]O[3]C)(C[3]C[3]O[3]H)(C[5]C[5]CO)(O[3]C[3,5])	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCCH)(CCHH)	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CC)(O[3]C[3])(H){1|O<2>,4|C<4>}	C[3,5](C[3,5]C[5]O[3]C)(C[3]C[3]O[3]H)(C[5]C[5]CO)(O[3]C[3,5]){2|C<4>,4|H<1>}	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCCH)(CCHH){1|O<2>,2|C<4>}	127.9300	1.102	2	127.9300	1.214	2	127.9300	1.214	2	127.9300	1.214	2	123.8812	8.226	13	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:3:4:1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,3|C<4>}	122.6165	2.139	2	122.6165	4.575	2	121.3923	6.783	3	121.3923	6.783	3	123.8812	8.226	13	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:3:4:1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,3|C<3>,5|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,3|C<4>}	118.9440	0.000	1	118.9440	0.000	1	121.3923	6.783	3	121.3923	6.783	3	123.8812	8.226	13	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,3|C<3>,5|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2{2|C<3>,3|C<4>}	123.2650	0.000	1	123.2650	0.000	1	123.2650	0.000	1	123.2650	0.000	1	123.8812	8.226	13	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,4|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H){2|H<1>,3|C<4>,4|C<3>}	123.1900	0.424	2	123.1900	0.180	2	123.1900	0.180	2	123.1900	0.180	2	123.8812	8.226	13	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH)	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H){1|C<3>,2|C<4>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H){3|C<4>}	122.7780	2.454	2	122.7780	6.020	2	123.0665	2.330	4	123.0665	2.330	4	123.8812	8.226	13	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H){2|C<3>,3|C<4>}	123.3550	0.798	2	123.3550	0.636	2	123.0665	2.330	4	123.0665	2.330	4	123.8812	8.226	13	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:1:	4:3:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(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]C[3]H)(H)	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H){3|H<1>,7|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]C[3]H)(H){2|C<4>,3|H<1>,5|C<3>}	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H){1|H<1>,7|C<3>}	118.6743	0.413	4	118.6743	0.171	4	118.6743	0.171	4	118.6743	0.171	4	121.0265	6.654	10	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:1:	4:4:3:3:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H){3|H<1>,7|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H){1|H<1>,7|C<3>}	122.4832	2.373	4	122.4832	5.629	4	122.4832	5.629	4	122.4832	5.629	4	121.0265	6.654	10	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH)	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH){1|C<3>,1|S<4>,5|H<1>}	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2{3|C<4>}	122.8175	2.334	2	122.8175	5.448	2	122.8175	5.448	2	122.8175	5.448	2	121.0265	6.654	10	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:4:	4:4:4:1:	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]-4:C[3]-4: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[3]HH)2(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[3]HH)2(C[3]C[3]3)(H){1|C<3>,1|H<1>,3|C<4>}	113.5670	0.000	1	113.5670	0.000	1	113.5670	0.000	1	113.5670	0.000	1	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCHH)(H)	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<3>,1|H<1>}	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|H<1>}	126.0030	0.000	1	126.0030	0.000	1	126.0030	0.000	1	126.0030	0.000	1	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:2:4:4:	4:4:2:1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3](C[3]C[3]O[3]H)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	C[3](C[3]C[3]O[3]H)(C[3]C[5]O[3]H)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(C[3]O[3]CC)(O[3]C[3])(H){1|C<3>,1|H<1>}	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]O[3]H)(C[3]C[5]O[3]H)(O[3]C[3])(H){2|C<3>,2|C<4>}	122.9490	0.000	1	122.9490	0.000	1	122.9490	0.000	1	122.9490	0.000	1	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:3:2:1:	4:4:2:1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:C[5]-3:O[3]-2:H-1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3](C[3]C[3]O[3]H)(C[3]C[5]O[3]H)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(C[3]C[5]O[3]H)(O[3]C[3])(H){2|C<3>,2|C<4>}	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C[3](C[3]C[3]O[3]H)(C[3]O[3]CC)(O[3]C[3])(H){1|C<3>,1|H<1>}	120.7180	0.000	1	120.7180	0.000	1	120.7180	0.000	1	120.7180	0.000	1	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:2:1:	4:2:3:1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H)	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){1|C<4>,1|H<1>}	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<3>,1|H<1>}	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H){1|C<4>,1|H<1>,1|O<2>}	121.7730	0.000	1	121.7730	0.000	1	121.7730	0.000	1	121.7730	0.000	1	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:3:1:1:	C[3]-4:C[3]-4:N[3]-3:H-1:	C[3]-4:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H)	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H)	C[3](C[3]C[3]N[3]H)(N[3]C[3]S)(H)2	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H){1|S<4>,2|H<1>}	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H){1|S<4>,2|H<1>}	C[3](C[3]C[3]N[3]H)(N[3]C[3]S)(H)2{1|C<4>,1|H<1>,1|N<3>}	122.4190	0.027	2	122.4190	0.001	2	122.4190	0.001	2	122.4190	0.001	2	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:4:	4:4:3:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)	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){2|Br<1>,4|C<3>,4|H<1>}	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>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Br)2{2|C<4>,3|C<3>}	125.8235	1.613	2	125.8235	2.601	2	125.8235	2.601	2	122.7208	17.205	16	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:4:	4:4:3:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH){2|Cl<1>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH){2|Cl<1>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Cl)2{2|C<4>,3|C<3>}	125.0128	1.947	6	125.0128	3.792	6	125.0128	3.792	6	122.7208	17.205	16	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:4:	4:4:3:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)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){2|Br<1>,4|C<3>,4|H<1>}	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>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)2{2|C<4>,3|C<3>}	120.3845	6.940	2	120.3845	48.167	2	120.2260	19.421	8	122.7208	17.205	16	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:4:	4:4:3:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH){2|Cl<1>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH){2|Cl<1>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(H)2{2|C<4>,3|C<3>}	120.1732	4.188	6	120.1732	17.542	6	120.2260	19.421	8	122.7208	17.205	16	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-3:C[3]-4:C[3]-4:C[3]-3:	C[3]-4:C[3]-4:H-1:H-1:	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]2H)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	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]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]2H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>}	120.8795	0.120	2	120.8795	0.014	2	120.8795	0.014	2	120.8795	0.014	2	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H)	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H){1|H<1>,7|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H){3|H<1>,7|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H){2|C<4>,3|H<1>,4|C<3>}	120.2643	1.849	8	120.2643	3.420	8	120.2643	3.420	8	120.2643	3.420	8	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2{1|H<1>,2|C<4>}	121.4170	2.263	2	121.4170	5.120	2	121.4170	5.120	2	121.4170	5.120	2	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H){1|H<1>,2|C<4>}	125.3495	0.078	2	125.3495	0.006	2	125.3495	0.006	2	125.3495	0.006	2	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:2:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:O-2:	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H)	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H)	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){2|O<2>,4|C<4>,4|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>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(OH){2|C<4>,2|H<1>}	121.8008	1.108	6	121.8008	1.228	6	121.8008	1.228	6	121.8008	1.228	6	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){3|C<4>,4|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3){3|C<4>,8|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	122.6742	1.364	6	122.6742	1.861	6	122.6130	2.329	8	122.6130	2.329	8	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[3]C[3]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[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){1|C<4>,3|C<3>,3|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[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	122.4295	2.628	2	122.4295	6.908	2	122.6130	2.329	8	122.6130	2.329	8	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:4:2:	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]-4:C[3]-4:O-2:	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	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){4|H<1>}	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	C[3](C[3]C[3]2O)(C[3]C[3]HH)2(OC){4|H<1>}	121.7837	1.246	4	121.7837	1.553	4	121.7837	1.553	4	121.7837	1.553	4	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:4:1:	4:4:1:1:	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:C[3]-4:H-1: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)	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	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>}	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	121.7097	1.543	6	121.7097	2.381	6	121.7097	2.381	6	121.7097	2.381	6	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:4:3:	4:4:4:4:	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:C[3]-4:C-4:C-4:	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[3](C[3]C[3]PdC)(C[3]C[3]2C)(CH3)2	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[3](C[3]C[3]PdC)(C[3]C[3]2C)(CH3)2{1|C<3>,2|C<4>}	118.0898	0.930	4	118.0898	0.865	4	118.0898	0.865	4	118.0898	0.865	4	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	3:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4: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)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]3)(H)	C[3](C[3]C[3]HH)2(C[3]C[3]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){2|C<4>,3|C<3>,6|H<1>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]3)(H){3|C<4>,3|H<1>,4|C<3>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){1|C<4>,3|C<3>,3|H<1>}	118.8500	0.000	1	118.8500	0.000	1	118.8500	0.000	1	118.8500	0.000	1	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	3:4:4:3:	3:4:4:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-3:C[3]-4:C[3]-4:C[3]-3:	C[6a]-3:C[3]-4:C[3]-4: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)	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[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]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){2|C<4>,3|C<3>,6|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){2|C<4>,3|C<3>,8|H<1>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]3)(H){3|C<4>,3|H<1>,4|C<3>}	116.2830	0.000	1	116.2830	0.000	1	116.2830	0.000	1	116.2830	0.000	1	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-3:C[3]-4:C[3]-4:C[3]-3:	C[3]-4:C[3]-4:H-1: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)	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]3)(H)2	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]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]3)(H)2{1|H<1>,3|C<4>,4|C<3>}	118.8570	0.000	1	118.8570	0.000	1	118.8570	0.000	1	118.8570	0.000	1	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	3:4:4:3:	4:4:4:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	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](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]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]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]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<4>,3|C<3>,3|H<1>}	113.3630	0.000	1	113.3630	0.000	1	113.3630	0.000	1	113.3630	0.000	1	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3)	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3){3|C<4>,8|H<1>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{1|H<1>,5|C<4>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){3|C<4>,4|H<1>}	116.7407	0.475	6	116.7407	0.225	6	117.1533	1.380	7	117.1533	1.380	7	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4: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)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]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){2|C<4>,3|C<3>,6|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]3)(H)2{1|H<1>,3|C<4>,4|C<3>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){1|C<4>,3|C<3>,3|H<1>}	119.6290	0.000	1	119.6290	0.000	1	117.1533	1.380	7	117.1533	1.380	7	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:4:4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3)	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3){3|C<4>,8|H<1>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{1|H<1>,5|C<4>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{5|C<4>,9|H<1>}	119.6930	0.840	6	119.6930	0.706	6	119.6930	0.706	6	119.6930	0.706	6	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3)	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3){3|C<4>,8|H<1>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){3|C<4>,4|H<1>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{5|C<4>,9|H<1>}	113.9413	0.385	3	113.9413	0.148	3	113.9413	0.148	3	113.9413	0.148	3	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3)	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{5|C<4>,9|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3){3|C<4>,8|H<1>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	116.1430	2.883	6	116.1430	8.311	6	117.0811	5.319	18	117.0811	5.319	18	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{5|C<4>,9|H<1>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{6|C<4>,8|H<1>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	118.1272	1.077	6	117.5502	3.723	12	117.0811	5.319	18	117.0811	5.319	18	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{6|C<4>,8|H<1>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{5|C<4>,9|H<1>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	116.9732	2.496	6	117.5502	3.723	12	117.0811	5.319	18	117.0811	5.319	18	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3)	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{5|C<4>,9|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3){3|C<4>,8|H<1>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{6|C<4>,8|H<1>}	116.5533	0.582	3	116.5533	0.339	3	116.6462	0.203	5	116.6462	0.203	5	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{6|C<4>,8|H<1>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{5|C<4>,9|H<1>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{5|C<4>,9|H<1>}	116.5990	0.000	1	116.7855	0.070	2	116.6462	0.203	5	116.6462	0.203	5	119.9106	11.878	108	123.3422	96.411	390
486	486	486	0:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{6|C<4>,8|H<1>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{5|C<4>,9|H<1>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{6|C<4>,8|H<1>}	116.9720	0.000	1	116.7855	0.070	2	116.6462	0.203	5	116.6462	0.203	5	119.9106	11.878	108	123.3422	96.411	390
486	486	486	3:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:6:4:	4:4:6:4:	4:4:6:4:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3){2|C<4>}	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3){2|C<4>}	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3){2|C<4>}	107.9805	0.037	2	107.9805	0.001	2	107.9805	0.001	2	107.9805	0.001	2	107.9805	0.001	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3,3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H)	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H){1|C<3>,3|H<1>}	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<3>,1|O<2>,5|H<1>}	62.6710	0.121	2	62.6710	0.015	2	62.6710	0.015	2	62.6710	0.015	2	62.6710	0.015	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3,6]	C[3]	C[3,6]	4:4:4:4:	4:4:1:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H)	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H){1|C<4>,3|H<1>}	63.5029	0.242	2	63.5029	0.059	2	63.5029	0.059	2	63.5029	0.059	2	63.5029	0.059	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3,3]	4:4:3:3:	3:4:2:1:	3:4:2:1:	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]-3:C[3,3]-4:C[3]-2:C-1:	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[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[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[3,3]C[3,3]3)(C[3]C[3,3])(C){1|C<1>,1|C<2>}	179.9990	0.000	1	179.9990	0.000	1	179.9990	0.000	1	179.9990	0.000	1	105.6288	2746.475	6	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3,3]	4:4:4:3:	4:4:4:3:	4:4:4:4:	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[3]-4:C[3]-4:	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])	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	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>}	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>}	136.8870	0.680	2	136.8870	0.463	2	136.8870	0.463	2	136.8870	0.463	2	105.6288	2746.475	6	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3,3]	4:4:4:3:	4:4:4:4:	4:4:4:4:	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[3]-4:C[3]-4:	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	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	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>}	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>}	59.2376	0.000	1	59.2376	0.000	1	59.2376	0.000	1	59.2376	0.000	1	105.6288	2746.475	6	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3,3]	4:4:4:4:	4:4:4:3:	4:4:4:4:	C[3,3]-4:C[3,3]-4:C[3]-4:C[3]-4:	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](C[3,3]C[3,3]2P[3])(C[3,3]C[3,3]C[3]2)(C[3]C[3]HH)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])	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	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>}	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>}	60.3812	0.048	2	60.3812	0.002	2	60.3812	0.002	2	60.3812	0.002	2	105.6288	2746.475	6	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3,4]	4:4:4:4:	4:4:4:4:	4:4:4:3:	C[3,4]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3]-4:C[3,3]-4:C[3,4]-4:C[4]-3:	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[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[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{2|C<3>,2|C<4>,4|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[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>}	61.0089	0.411	4	61.0089	0.169	4	61.0089	0.169	4	61.0089	0.169	4	61.0089	0.169	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3,6,6]	4:4:4:3:	4:4:4:3:	4:4:4:4:	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:C[3,3]-4:C[3x6]-4:C[3x6]-4:	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[3,6,6](C[3,3]C[3,6,6]C[3,3]C)2(C[3x6]C[6,6]2H)2	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[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>}	60.0727	1.439	4	60.0727	2.072	4	60.0727	2.072	4	60.0727	2.072	4	60.0727	2.072	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:3:1:	C[3]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3]-4:C[3,3]-4:C-3:H-1:	C[3,3](C[3]C[3,3]CH)(C[3,3]C[3]3)(C[3]C[3]HH)2	C[3,3](C[3]C[3,3]CH)(C[3,3]C[3]3)(C[3]C[3]HH)2	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{4|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[3](C[3,3]C[3,3]C[3]2)2(CC[4]O)(H){8|H<1>}	61.8060	0.548	2	61.8060	0.300	2	61.8060	0.300	2	61.8060	0.300	2	61.1854	0.622	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3,3]	C[3]	8:4:4:1:	8:4:4:1:	4:4:1:1:	Nb[3,3,3x6]-8:C[3,3]-4:C[3]-4:H-1:	Nb[3,3,3x6]-8:C[3,3]-4:C[3]-4:H-1:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H)	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H)	C[3](C[3,3]Nb[3,3,3x6]C[3,3]H)2(H)2	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H){2|C<4>,3|N<3>,5|C<3>}	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H){2|C<4>,3|N<3>,5|C<3>}	C[3](C[3,3]Nb[3,3,3x6]C[3,3]H)2(H)2{2|C<3>,4|N<3>}	60.5647	0.162	2	60.5647	0.026	2	60.5647	0.026	2	60.5647	0.026	2	61.1854	0.622	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3,3]	4:4:4:1:	4:4:1:1:	4:4:4:3:	C[3,3]-4:C[3]-4:C[3]-4:H-1:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:C[3]-4:S-3:	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	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)	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>}	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]O)	60.4322	0.139	2	60.4322	0.019	2	60.4322	0.019	2	60.4322	0.019	2	59.5737	0.083	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3,3]	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[3,3]-4:C[3]-4:C[3]-4:H-1:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	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>}	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	59.7847	0.023	2	59.7847	0.001	2	59.7847	0.001	2	59.7847	0.001	2	59.5737	0.083	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3,3]	4:4:4:3:	4:4:1:1:	4:4:4:1:	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[3]-4:C[3]-4:H-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	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	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>}	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	59.2848	0.032	2	59.2848	0.001	2	59.2848	0.001	2	59.2848	0.001	2	59.5737	0.083	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3,3]	4:4:4:3:	4:4:1:1:	4:4:4:4:	C[3,3]-4:C[3]-4:C[3]-4:C[6a]-3:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(C[6a]C[6a]2)	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[6a]C[3]2)(C[3]C[3,3]HH)2(SC[6a]OO)	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2{2|C<3>,2|H<1>}	C[3,3](C[3,3]C[6a]C[3]2)(C[3]C[3,3]HH)2(SC[6a]OO){2|C<3>}	59.6610	0.179	18	59.6610	0.032	18	59.6610	0.032	18	59.6610	0.032	18	59.5737	0.083	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3,3]	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:C[3]-4:H-1:	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	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>}	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	59.2784	0.076	2	59.2784	0.006	2	59.2784	0.006	2	59.2784	0.006	2	59.5737	0.083	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3,3]	4:4:4:4:	4:4:1:1:	4:4:4:3:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:C[3]-4:C[6a]-3:	C[3,3](C[3,3]C[6a]C[3]2)(C[3]C[3,3]HH)2(SC[6a]OO)	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(C[6a]C[6a]2)	C[3,3](C[3,3]C[6a]C[3]2)(C[3]C[3,3]HH)2(SC[6a]OO){2|C<3>}	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2{2|C<3>,2|H<1>}	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(C[6a]C[6a]2){2|C<3>,2|H<1>}	59.4324	0.188	18	59.4324	0.035	18	59.4324	0.035	18	59.4324	0.035	18	59.5737	0.083	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	3:4:4:4:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-1:	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)(C[3]C[3,3]HH)(H)2	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)(C[3]C[3,3]HH)(H)2{1|C<3>,2|C<4>}	61.6022	0.031	3	61.6022	0.001	3	61.6022	0.001	3	61.6022	0.001	3	61.9900	0.140	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[3,4]-4:C[3]-4:C[3]-4:O[3]-2:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,3](C[3,4]C[4]2O[3])(C[3]C[3]HH)2(O[3]C[3,4])	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2	C[3,3](C[3,4]C[4]2O[3])(C[3]C[3]HH)2(O[3]C[3,4]){1|N<3>,4|H<1>}	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2{2|C<4>}	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2{2|C<4>}	63.2584	0.000	1	63.2584	0.000	1	63.2584	0.000	1	63.2584	0.000	1	61.9900	0.140	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3,3]-4: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]-4:H-1: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	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2	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>}	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2{1|P<3>,3|C<4>}	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2{1|P<3>,3|C<4>}	61.9432	0.174	2	61.9432	0.030	2	61.9432	0.030	2	62.0354	0.050	13	61.9900	0.140	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3,4]-4: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]-4:H-1: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	C[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2	C[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2	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[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2{1|C<3>,3|C<4>}	C[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2{1|C<3>,3|C<4>}	62.1518	0.164	4	62.1518	0.027	4	62.1518	0.027	4	62.0354	0.050	13	61.9900	0.140	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4: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]-4:H-1:H-1:	C[3,3](C[3]C[3,3]CH)(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)(C[3]C[3,3]HH)(H)2	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[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	62.0450	0.150	2	62.0450	0.022	2	62.0450	0.022	2	62.0354	0.050	13	61.9900	0.140	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|C<4>,1|N<3>,2|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|C<4>,1|N<3>,2|H<1>}	62.4008	0.000	1	62.4008	0.000	1	61.9753	0.096	5	62.0354	0.050	13	61.9900	0.140	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|N<3>,3|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|N<3>,3|H<1>}	61.8690	0.228	4	61.8690	0.052	4	61.9753	0.096	5	62.0354	0.050	13	61.9900	0.140	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3,3]-4:N[5]-3:H-1:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H)	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2{1|C<3>,1|C<4>,4|H<1>}	61.8458	0.227	4	61.8458	0.051	4	61.8458	0.051	4	61.8458	0.051	4	61.9900	0.140	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3]	C[3]	C[3]	4:4:4:4:	4:4:3:4:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3,3]-4:N[5]-3:C-4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH)	C[3](C[3]C[3,3]N[5]C)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[3](C[3]C[3,3]N[5]C)(C[3,3]C[3]3)(H)2{1|C<3>,1|C<4>,4|H<1>}	61.8709	0.000	1	61.8709	0.000	1	61.8709	0.000	1	61.8709	0.000	1	61.9900	0.140	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3x5,6]	C[3,5,5,6]	C[3,5,5,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,3x5,6]-4:C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5,6]-4:	C[3,3x5,6]-4:C[3,5,5,6]-4:C[3x5,6]-4:H-1:	C[3,3x5,6]-4:C[3,5,5,6]-4:C[3x5,6]-4:H-1:	C[3,3x5,6](C[3,3x5,6]C[3,5,5,6]2C[5,5,6])(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5,6]C[5,6,6a]O[5,5]C[6a])	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,3x5,6](C[3,3x5,6]C[3,5,5,6]2C[5,5,6])(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5,6]C[5,6,6a]O[5,5]C[6a]){1|C<4>,4|H<1>,5|C<3>}	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	61.3715	0.347	2	61.3715	0.121	2	61.3715	0.121	2	61.3715	0.121	2	61.3715	0.121	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3x5]	C[3,5,5]	C[3,5,5]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:C[4x5,6]-4:C[5]-4:	C[3,3x5]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,3x5]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,3x5](C[3,5,5]C[3,5,5]C[3x5,6]H)2(C[4x5,6]C[3x5,6]2C[5])(C[5]N[5]HH)	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H)	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H)	C[3,3x5](C[3,5,5]C[3,5,5]C[3x5,6]H)2(C[4x5,6]C[3x5,6]2C[5])(C[5]N[5]HH){1|C<3>,3|C<4>,6|H<1>}	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H){1|N<3>,4|H<1>,5|C<4>}	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H){1|N<3>,4|H<1>,5|C<4>}	60.7661	0.000	1	60.7661	0.000	1	60.7661	0.000	1	60.7661	0.000	1	60.7661	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3x5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:3:3:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[3x5]-4:C[5]-3:	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[3,3x5](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[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[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[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>}	62.3548	0.000	1	62.3548	0.000	1	62.3548	0.000	1	62.3548	0.000	1	62.3548	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3x6]	C[3,5,6,6]	C[3,5,6]	4:4:4:4:	4:4:4:4:	4:4:4:1:	C[3,5,6,6]-4:C[3,5,6]-4:C[6,6]-4:C[6,6]-4:	C[3,3x6]-4:C[3,5,6]-4:C[5,6]-4:C[6]-4:	C[3,5,6,6]-4:C[3,3x6]-4:C[5,6]-4:H-1:	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]HH)	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]C[6]HH)	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]CH)(H)	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]HH){2|O<1>,5|C<4>,6|H<1>}	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]C[6]HH){2|C<3>,3|C<4>,6|H<1>}	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]CH)(H){2|C<3>,3|C<4>,7|H<1>}	59.6480	0.122	3	59.6480	0.015	3	59.6480	0.015	3	59.6480	0.015	3	59.6480	0.015	3	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3x6]	C[3,5,6]	C[3,5,6,6]	4:4:4:4:	4:4:4:1:	4:4:4:3:	C[3,5,6,6]-4:C[3,5,6]-4:C[6,6]-4:C[6,6]-4:	C[3,5,6,6]-4:C[3,3x6]-4:C[5,6]-4:H-1:	C[3,3x6]-4:C[3,5,6]-4:C[5,6]-4:C[6]-3:	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]HH)(C[6,6]C[6]3)	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]HH)(H)	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]O[6]O)	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]HH)(C[6,6]C[6]3){11|H<1>,1|O<1>,2|O<2>,3|C<4>}	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]HH)(H){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]O[6]O){4|C<4>,5|H<1>}	61.1991	0.000	1	61.1991	0.000	1	61.1991	0.000	1	61.1991	0.000	1	61.1991	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,3x6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[3,6,6]-4:C[4x6]-4:C[3x6]-4:C[3]-4:	C[3,3x6]-4:C[6,6]-4:C[3]-4:C[6]-3:	C[3,3x6]-4:C[3,6,6]-4:Br-1:H-1:	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)	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)	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){1|O<1>,1|O<2>,5|C<4>,6|H<1>}	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>}	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>}	60.2415	0.000	1	60.2415	0.000	1	60.2415	0.000	1	60.2415	0.000	1	60.2415	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4,5,6]	C[3,4,5,6]	C[3,5,5,6,6]	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3,4,5,6]-4:C[3,5,5,6,6]-4:C[4,4,5,6,6]-4:C-4:	C[3,4,5,6]-4:C[3,5,5,6,6]-4:C[4,4,5,6,6]-4:C-4:	C[3,4,5,6]-4:C[3,4,5,6]-4:C[3,5,5,6,6]-4:C-4:	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3)	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3)	C[3,5,5,6,6](C[3,4,5,6]C[4,4,5,6,6]C[3,4,5,6]C)2(C[3,5,5,6,6]C[3,4,5,6]2C)(CH3)	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3){4|C<4>}	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3){4|C<4>}	C[3,5,5,6,6](C[3,4,5,6]C[4,4,5,6,6]C[3,4,5,6]C)2(C[3,5,5,6,6]C[3,4,5,6]2C)(CH3){4|C<4>}	59.6778	0.107	8	59.6778	0.012	8	59.6778	0.012	8	59.6778	0.012	8	59.6778	0.012	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4,5]	C[3,4,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-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)	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)(H)	C[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H)	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[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)(H){1|C<3>,3|H<1>}	C[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H){1|C<3>,2|H<1>}	58.8986	0.000	1	58.8986	0.000	1	59.2601	0.261	2	59.2601	0.261	2	59.1990	0.163	15	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4,5]	C[3,4,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-4:H-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)(H)	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[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H)	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)(H){1|C<3>,3|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[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H){1|C<3>,2|H<1>}	59.6216	0.000	1	59.6216	0.000	1	59.2601	0.261	2	59.2601	0.261	2	59.1990	0.163	15	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4,5]	C[3,4,5]	C[3,5,5]	4:4:4:3:	4:4:4:1:	4:4:4:1:	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:C[3,4,5]-4:C[5,5]-4:H-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[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[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[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>}	58.1392	0.000	1	58.1392	0.000	1	58.1392	0.000	1	58.1392	0.000	1	59.1990	0.163	15	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4,5]	C[3,4,5]	C[3,5,5]	4:4:4:3:	4:4:4:3:	4:4:3:1:	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:C[3,4,5]-4:C[5,5]-3:H-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[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H)	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[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>}	59.2772	0.273	12	59.2772	0.075	12	59.2772	0.075	12	59.2772	0.075	12	59.1990	0.163	15	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4,5]	C[3,5,5]	C[3,4,5]	4:4:4:1:	4:4:4:1:	4:4:4:3:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	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[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[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){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[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>}	60.8913	0.000	1	60.8913	0.000	1	60.8913	0.000	1	60.8913	0.000	1	60.8913	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4,6]	C[3,4,6]	C[3,6]	4:4:4:1:	4:4:4:3:	4:4:4:2:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:H-1:	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](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)	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)	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>}	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>}	59.9914	0.000	1	59.9914	0.000	1	59.9914	0.000	1	59.9914	0.000	1	59.3310	0.872	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4,6]	C[3,4,6]	C[3,6]	4:4:4:3:	4:4:4:1:	4:4:4:2:	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[3,4,6]-4:C[6]-4:O-2:	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)	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){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>}	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>}	58.6707	0.000	1	58.6707	0.000	1	58.6707	0.000	1	58.6707	0.000	1	59.3310	0.872	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4,6]	C[3,4]	C[3,6]	4:4:4:1:	4:4:4:4:	4:4:4:2:	C[4,6,6]-4:C[3,4]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[3,6]-4:C[4]-4:C-4:	C[3,4,6]-4:C[3,4]-4:C[6]-4:O-2:	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)	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)	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){4|C<4>,6|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>}	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>}	60.0332	0.000	1	60.0332	0.000	1	60.0332	0.000	1	60.0332	0.000	1	60.0332	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[4,6]-4:C[4,6]-4:C[3,6]-4:C[3]-4:	C[3,4,6]-4:C[3]-4:C[6]-4:H-1:	C[3,4,6]-4:C[3,6]-4:H-1:H-1:	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){2|C<3>,3|C<4>,4|H<1>}	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2{1|C<3>,2|H<1>,2|O<2>,3|C<4>}	60.6857	0.104	2	60.6857	0.011	2	60.6857	0.011	2	60.6857	0.011	2	60.6857	0.011	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,3]	C[3,3]	4:4:4:3:	4:4:4:4:	4:4:4:4:	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[3,3]-4:C[3]-4:C[3]-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[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[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[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[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>}	57.9822	0.030	2	57.9822	0.001	2	57.9822	0.001	2	57.9822	0.001	2	57.9822	0.001	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,4,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:2:	C[3,4,6]-4:C[3,6]-4:C[4]-4:C-4:	C[4,6,6]-4:C[3,4]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[3,4]-4:C[6]-4:O-2:	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)	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)	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){2|H<1>,3|C<4>}	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>}	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>}	58.0696	0.000	1	58.0696	0.000	1	58.0696	0.000	1	58.0696	0.000	1	58.0696	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3,4]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4: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]2)(H)	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H)	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H)	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H){1|H<1>,6|C<3>}	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H){1|H<1>,6|C<3>}	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H){1|H<1>,6|C<3>}	90.0000	0.444	2	90.0000	0.198	2	90.0000	0.198	2	90.0000	0.198	2	90.0000	0.198	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[6a]-3:C-3:	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]C)(H)	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]C)(H)	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){1|H<1>,4|C<3>}	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[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,4|H<1>}	85.1722	30.462	4	85.1722	927.920	4	85.1722	927.920	4	85.4682	790.887	8	67.4142	390.948	25	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[6a]-3:C[6a]-3:	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H)	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H)	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)2	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H){1|H<1>,6|C<3>}	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H){1|H<1>,6|C<3>}	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)2{1|C<4>,4|C<3>,6|H<1>}	85.7643	30.286	4	85.7643	917.250	4	85.7643	917.250	4	85.4682	790.887	8	67.4142	390.948	25	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	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>}	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>}	59.4681	0.187	4	59.4681	0.035	4	59.6004	0.114	5	59.6427	0.102	6	67.4142	390.948	25	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	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>}	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>}	60.1298	0.000	1	60.1298	0.000	1	59.6004	0.114	5	59.6427	0.102	6	67.4142	390.948	25	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:H-1:H-1:	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)	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)(C[6a]C[6a]2)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2	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>}	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)(C[6a]C[6a]2){1|Br<1>,4|C<3>,4|H<1>}	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2{1|Br<1>,1|C<4>,3|C<3>}	59.8544	0.000	1	59.8544	0.000	1	59.8544	0.000	1	59.6427	0.102	6	67.4142	390.948	25	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4]-4:C[3]-4:C[4]-4:S-4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H)	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO)	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H){2|H<1>}	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO){2|H<1>}	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2{4|H<1>}	59.8195	0.030	2	59.8195	0.001	2	59.8195	0.001	2	59.8195	0.001	2	67.4142	390.948	25	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:2:	4:4:4:1:	4:4:3:1:	C[3,4]-4:C[3]-4:C[4]-4:C-2:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4]-4:C[3,4]-4:C-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)	C[3,4](C[3,4]C[3]C[4]C)(C[3]C[3,4]CH)(C[4]C[4]HH)(H)	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){2|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[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>}	58.9728	0.000	1	58.9728	0.000	1	58.9728	0.000	1	58.9728	0.000	1	67.4142	390.948	25	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	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](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)	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	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>}	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>}	58.2931	0.466	4	58.2931	0.217	4	58.0747	0.401	5	58.0581	0.323	6	67.4142	390.948	25	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	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](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)	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	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>}	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>}	57.2010	0.000	1	57.2010	0.000	1	58.0747	0.401	5	58.0581	0.323	6	67.4142	390.948	25	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:H-1:H-1:	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)(C[6a]C[6a]2)	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)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2	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)(C[6a]C[6a]2){1|Br<1>,4|C<3>,4|H<1>}	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>}	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2{1|Br<1>,1|C<4>,3|C<3>}	57.9751	0.000	1	57.9751	0.000	1	57.9751	0.000	1	58.0581	0.323	6	67.4142	390.948	25	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,4]-4:C[3]-4:C[4]-4:S-4:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO)	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H)	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO){2|H<1>}	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H){2|H<1>}	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2{4|H<1>}	58.3966	0.033	2	58.3966	0.001	2	58.3966	0.001	2	58.3966	0.001	2	67.4142	390.948	25	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3,4]	4:4:4:1:	4:4:3:1:	4:4:4:2:	C[3,4]-4:C[3]-4:C[4]-4:H-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](C[3,4]C[3]C[4]C)(C[3]C[3,4]CH)(C[4]C[4]HH)(H)	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[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[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>}	59.2808	0.000	1	59.2808	0.000	1	59.2808	0.000	1	59.2808	0.000	1	59.2808	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	3:4:4:4:	4:4:1:1:	4:4:1:1:	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]-4:H-1: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	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)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{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[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>}	59.9450	0.016	2	59.9450	0.000	2	59.9450	0.000	2	59.9450	0.000	2	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:3:4:4:	4:4:1:1:	4:4:1:1:	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[3,4]-4:C[3]-4:H-1: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	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)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{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[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>}	60.5758	0.739	2	60.5758	0.545	2	60.5758	0.545	2	59.9822	0.328	8	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:3:4:4:	4:4:1:1:	4:4:1:1:	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[3]-4:H-1: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	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)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{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[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>}	60.0286	0.175	4	60.0286	0.031	4	60.0286	0.031	4	59.9822	0.328	8	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:3:4:4:	4:4:1:1:	4:4:1:1:	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[3]-4:H-1:H-1:	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[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	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[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>}	59.2956	0.005	2	59.2956	0.000	2	59.2956	0.000	2	59.9822	0.328	8	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[3,4]-4:C[3]-4:C[3]-4:O[4]-2:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2(O[4]C[4,5])	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2(O[4]C[4,5]){2|C<3>,4|H<1>}	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	62.8829	0.000	1	62.8829	0.000	1	62.5191	0.265	2	62.5191	0.265	2	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[3,4]-4:C[3]-4:C[3]-4:O[4]-2:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2(O[4]C[4,6])	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2(O[4]C[4,6]){2|C<3>,4|H<1>}	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	62.1552	0.000	1	62.1552	0.000	1	62.5191	0.265	2	62.5191	0.265	2	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	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:C[3]-4:H-1:H-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[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	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[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>}	59.8882	0.000	1	59.8882	0.000	1	59.8882	0.000	1	59.5607	0.450	3	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[4]-4:N[4]-3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:Cl-1:Cl-1:	C[3,4](C[3]C[3]Cl2)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C)	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]Cl2)(H)2	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(Cl)2	C[3,4](C[3]C[3]Cl2)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C){1|C<3>}	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]Cl2)(H)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]HH)(Cl)2{1|C<3>,1|N<3>,2|H<1>}	60.0045	0.000	1	60.0045	0.000	1	60.0045	0.000	1	59.5607	0.450	3	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[4]-4:N[4]-3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:F-1:F-1:	C[3,4](C[3]C[3]FF)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C)	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]FF)(H)2	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){1|C<3>}	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>}	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>}	58.7893	0.000	1	58.7893	0.000	1	58.7893	0.000	1	59.5607	0.450	3	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:3:	4:4:3:3:	4:4:1:1:	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:C[3,4]-4:H-1: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)	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[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[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>}	60.2981	0.000	1	60.2981	0.000	1	60.2981	0.000	1	60.2981	0.000	1	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	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[3]-4:H-1:H-1:	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[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]CH)(H)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[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>}	59.4426	0.000	1	59.4426	0.000	1	59.4426	0.000	1	59.4426	0.000	1	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(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[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(C[3]C[3]HH)2{2|C<3>,6|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	60.7543	0.000	1	60.7543	0.000	1	60.7976	0.019	4	60.4801	0.087	19	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(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[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	60.9565	0.000	1	60.9565	0.000	1	60.7976	0.019	4	60.4801	0.087	19	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(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[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(C[3]C[3]HH)2{1|O<1>,2|C<3>,5|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	60.7398	0.150	2	60.7398	0.022	2	60.7976	0.019	4	60.4801	0.087	19	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4,3x6]-4: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]-4:H-1:H-1:	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2{1|O<1>,2|C<4>,3|C<3>,5|H<1>}	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,4|C<4>}	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,4|C<4>}	60.3240	0.073	2	60.3240	0.005	2	60.3240	0.005	2	60.4801	0.087	19	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4,4,6]-4: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]-4:H-1:H-1:	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,4|C<4>}	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,4|C<4>}	60.6279	0.347	2	60.6279	0.121	2	60.6279	0.121	2	60.4801	0.087	19	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4,5,6]-4: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]-4:H-1:H-1:	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,1|O<2>,4|C<3>,4|H<1>}	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{2|C<3>,3|C<4>}	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{2|C<3>,3|C<4>}	60.5506	0.000	1	60.5506	0.000	1	60.4954	0.006	2	60.4801	0.087	19	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4,5,6]-4: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]-4:H-1:H-1:	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,4|C<3>,4|H<1>}	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|O<2>,3|C<4>}	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|O<2>,3|C<4>}	60.4401	0.000	1	60.4401	0.000	1	60.4954	0.006	2	60.4801	0.087	19	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4,5]-4: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]-4:H-1:H-1:	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(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[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(C[3]C[3]HH)2{1|N<3>,1|O<1>,2|C<3>,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|O<2>,2|C<3>,2|C<4>}	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	60.2081	0.000	1	60.2081	0.000	1	60.2081	0.000	1	60.4801	0.087	19	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4,5]-4:C[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]-4:H-1:H-1:	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2{1|C<4>,1|N<3>,4|C<3>}	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	60.2304	0.175	2	60.1232	0.050	3	60.1232	0.050	3	60.4801	0.087	19	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4,5]-4:C[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]-4:H-1:H-1:	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2{1|N<3>,5|C<3>}	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,1|H<1>,3|C<3>}	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,1|H<1>,3|C<3>}	59.9089	0.000	1	60.1232	0.050	3	60.1232	0.050	3	60.4801	0.087	19	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4,6]-4: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]-4:H-1:H-1:	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(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[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|Cl<1>,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{1|Cl<1>,1|C<3>,3|C<4>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|Cl<1>,1|C<3>,3|C<4>}	60.3357	0.157	2	60.3357	0.025	2	60.3357	0.025	2	60.4801	0.087	19	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4,6]-4:C[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]-4:H-1:H-1:	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]HH)(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[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]HH)(C[3]C[3]HH)2{1|C<4>,5|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>,2|C<3>,2|H<1>}	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	60.4346	0.247	2	60.4346	0.061	2	60.4346	0.061	2	60.4801	0.087	19	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,4]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4]-4:C[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]-4:H-1:H-1:	C[3,4](C[4]C[3,4]HH)2(C[3]C[3]HH)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	C[3,4](C[4]C[3,4]HH)2(C[3]C[3]HH)2{2|C<4>}	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2{1|C<4>,4|H<1>}	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2{1|C<4>,4|H<1>}	60.9186	0.000	1	60.9186	0.000	1	60.9186	0.000	1	60.4801	0.087	19	60.3425	0.539	36	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6,6]	C[3,4,5,6]	C[3,4,5,6]	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3,4,5,6]-4:C[3,4,5,6]-4:C[3,5,5,6,6]-4:C-4:	C[3,4,5,6]-4:C[3,5,5,6,6]-4:C[4,4,5,6,6]-4:C-4:	C[3,4,5,6]-4:C[3,5,5,6,6]-4:C[4,4,5,6,6]-4:C-4:	C[3,5,5,6,6](C[3,4,5,6]C[4,4,5,6,6]C[3,4,5,6]C)2(C[3,5,5,6,6]C[3,4,5,6]2C)(CH3)	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3)	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3)	C[3,5,5,6,6](C[3,4,5,6]C[4,4,5,6,6]C[3,4,5,6]C)2(C[3,5,5,6,6]C[3,4,5,6]2C)(CH3){4|C<4>}	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3){4|C<4>}	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3){4|C<4>}	60.6444	0.215	4	60.6444	0.046	4	60.6444	0.046	4	60.6444	0.046	4	60.6444	0.046	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,5,6]	C[3,3x5,6]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,3x5,6]-4:C[3,5,5,6]-4:C[3x5,6]-4:H-1:	C[3,3x5,6]-4:C[3,5,5,6]-4:C[3x5,6]-4:H-1:	C[3,3x5,6]-4:C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5,6]-4:	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,3x5,6](C[3,3x5,6]C[3,5,5,6]2C[5,5,6])(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5,6]C[5,6,6a]O[5,5]C[6a])	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[3,3x5,6](C[3,3x5,6]C[3,5,5,6]2C[5,5,6])(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5,6]C[5,6,6a]O[5,5]C[6a]){1|C<4>,4|H<1>,5|C<3>}	59.3142	0.155	4	59.3142	0.024	4	59.3142	0.024	4	59.3142	0.024	4	59.3142	0.024	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,5,6]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:I-1:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){2|C<4>,4|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){2|C<4>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I){4|C<4>,4|H<1>}	59.5275	0.152	7	59.5275	0.023	7	59.5275	0.023	7	59.9083	0.554	14	59.8939	0.544	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,5,6]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<3>,1|C<4>,5|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<3>,1|C<4>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H){1|C<3>,1|C<4>,3|H<1>}	59.5031	0.000	1	59.5031	0.000	1	59.5031	0.000	1	59.9083	0.554	14	59.8939	0.544	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,5,6]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[4x5,6]-4:C[3,5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	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]C[5,5]H)(H)	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]H)(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|O<2>,2|C<4>,4|H<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]C[5,5]H)(H){3|C<4>,7|H<1>}	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]H)(C[5,5]C[4x5]HH)(H){2|H<1>,3|C<4>}	60.1353	0.000	1	60.1353	0.000	1	60.1353	0.000	1	59.9083	0.554	14	59.8939	0.544	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,5,6]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5,6]-4:C[4x5,6]-4:C[3,5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-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]C[5,5]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	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]H)(C[5,5]C[4x5]HH)(H)	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]C[5,5]H)(H){3|C<4>,7|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|O<2>,2|C<4>,4|H<1>}	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]H)(C[5,5]C[4x5]HH)(H){2|H<1>,3|C<4>}	59.1800	0.000	1	59.1800	0.000	1	59.1800	0.000	1	59.9083	0.554	14	59.8939	0.544	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,5,6]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3x5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:H-1:	C[3x5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H){1|C<6>,4|B<6>,4|H<1>}	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H){1|C<6>,4|B<6>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H){2|C<6>,3|H<1>}	60.8012	0.840	4	60.8012	0.706	4	60.8012	0.706	4	59.9083	0.554	14	59.8939	0.544	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,5,6]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:C[3,5,5]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|I<1>,4|C<4>,4|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|I<1>,4|C<4>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I){1|I<1>,5|C<4>,6|H<1>}	59.9529	0.275	8	59.9529	0.075	8	59.9529	0.075	8	59.9529	0.075	8	59.8939	0.544	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,5,6]	C[3,5,5]	4:4:4:1:	4:4:4:3:	4:4:2:4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-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](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[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[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[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>}	61.0630	0.000	1	61.0630	0.000	1	61.0630	0.000	1	61.0630	0.000	1	59.8939	0.544	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,5,6]	C[3,5,5]	4:4:4:3:	4:4:4:1:	4:4:2:4:	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:C[3,5,5,6]-4:O[5,5]-2:C-4:	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[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[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[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>}	58.0523	0.000	1	58.0523	0.000	1	58.0523	0.000	1	58.0523	0.000	1	59.8939	0.544	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,5,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,5,5,6]-4:C[3]-4:C[5,6]-4:C[5,6]-4:	C[3,5,5,6]-4:C[3]-4:C[5,6]-4:C[5,6]-4:	C[3,5,5,6]-4:C[3,5,5,6]-4:H-1:H-1:	C[3,5,5,6](C[3,5,5,6]C[5,6]2C[3])(C[3]C[3,5,5,6]HH)(C[5,6]C[5,6,6]HH)2	C[3,5,5,6](C[3,5,5,6]C[5,6]2C[3])(C[3]C[3,5,5,6]HH)(C[5,6]C[5,6,6]HH)2	C[3](C[3,5,5,6]C[3,5,5,6]C[5,6]2)2(H)2	C[3,5,5,6](C[3,5,5,6]C[5,6]2C[3])(C[3]C[3,5,5,6]HH)(C[5,6]C[5,6,6]HH)2{1|C<2>,1|C<4>,5|H<1>}	C[3,5,5,6](C[3,5,5,6]C[5,6]2C[3])(C[3]C[3,5,5,6]HH)(C[5,6]C[5,6,6]HH)2{1|C<2>,1|C<4>,5|H<1>}	C[3](C[3,5,5,6]C[3,5,5,6]C[5,6]2)2(H)2{2|C<4>,8|H<1>}	58.0748	0.410	2	58.0748	0.168	2	58.0748	0.168	2	58.0748	0.168	2	58.0748	0.168	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,5]	C[3,5,5,6]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:C-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]C)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]O[5,6]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]C)(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]C)(CH3)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]C)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]O[5,6]H)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]C)(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[5,5]C[4x5]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]C)(CH3){1|O<1>,1|O<2>,4|H<1>}	59.7343	0.000	1	59.7343	0.000	1	59.7343	0.000	1	59.7343	0.000	1	59.9001	0.055	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,5]	C[3,5,5,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:C-4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]C)(CH3)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]C)(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]C)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]O[5,6]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]C)(CH3){1|O<1>,1|O<2>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]C)(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[5,5]C[4x5]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]C)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]O[5,6]H)(H){1|C<3>,1|C<4>,3|H<1>}	60.0659	0.000	1	60.0659	0.000	1	60.0659	0.000	1	60.0659	0.000	1	59.9001	0.055	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,5]	C[3,5]	4:4:4:4:	4:4:4:2:	4:4:3:1:	C[5,5,6]-4:C[5,5,6]-4:C[3,5,5]-4:C[3,5]-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[3,5,5,6](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)	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)	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>}	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>}	60.0530	0.022	2	60.0530	0.000	2	60.0530	0.000	2	60.0530	0.000	2	60.0530	0.000	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3,5,6]	C[3,5]	4:4:3:4:	4:4:3:4:	4:4:3:1:	C[3,5,6]-4:C[3,5]-4:C[5,6a]-3:C[5,6]-4:	C[3,5,5,6]-4:C[3,5]-4:N[5]-3:C[6]-4:	C[3,5,5,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[3,5,5,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)	C[3,5,6](C[3,5,5,6]C[5,6a]C[3,5]C[5,6])(C[3,5]C[3,5,5,6]C[5]H)(N[5]C[5,6a]S)(C[6]C[6]HH)	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H)	C[3,5,5,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H){1|C<4>,1|O<1>,1|S<4>,3|C<3>,4|H<1>}	C[3,5,6](C[3,5,5,6]C[5,6a]C[3,5]C[5,6])(C[3,5]C[3,5,5,6]C[5]H)(N[5]C[5,6a]S)(C[6]C[6]HH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	60.7019	0.000	1	60.7019	0.000	1	60.7019	0.000	1	60.7019	0.000	1	60.7019	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3x5,3x6]-4:C[3x5,6,6]-4:C[3]-4:C[3]-4:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3,5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,5,6]H)(C[3]C[3]HH)2	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	C[3,5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,5,6]H)(C[3]C[3]HH)2{2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	60.8889	0.000	1	60.8889	0.000	1	60.8889	0.000	1	60.9068	0.001	2	60.9068	0.001	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5,6]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3x5,6,6]-4:C[4x5,6,6]-4:C[3]-4:C[3]-4:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3,5,5,6](C[3x5,6,6]C[4,3x5,6,6]C[5,5,6]H)(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]H)(C[3]C[3]HH)2	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	C[3,5,5,6](C[3x5,6,6]C[4,3x5,6,6]C[5,5,6]H)(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]H)(C[3]C[3]HH)2{2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	60.9248	0.000	1	60.9248	0.000	1	60.9248	0.000	1	60.9068	0.001	2	60.9068	0.001	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,4,5]	C[3,4,5]	4:4:3:1:	4:4:4:3:	4:4:4:3:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-3:H-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[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H)	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[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[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>}	61.4456	0.432	6	61.4456	0.186	6	61.4456	0.186	6	61.4456	0.186	6	61.3904	0.162	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,4,5]	C[3,4,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H)	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[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)(H)	C[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H){1|C<3>,2|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[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)(H){1|C<3>,3|H<1>}	61.4798	0.000	1	61.4798	0.000	1	61.4798	0.000	1	61.4798	0.000	1	61.3904	0.162	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,4,5]	C[3,4,5]	4:4:4:1:	4:4:4:1:	4:4:4:3:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	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[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[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){3|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[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>}	60.9695	0.000	1	60.9695	0.000	1	60.9695	0.000	1	60.9695	0.000	1	61.3904	0.162	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5,6]	C[3,5,5,6]	4:4:2:4:	4:4:4:3:	4:4:4:1:	C[3,5,5,6]-4:C[3,5,5,6]-4:O[5,5]-2:C-4:	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](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[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[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[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>}	60.8847	0.000	1	60.8847	0.000	1	60.8847	0.000	1	60.8847	0.000	1	60.2156	0.816	13	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5,6]	C[3,5,5,6]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:I-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I){4|C<4>,4|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){2|C<4>,4|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){2|C<4>,4|H<1>}	60.9566	0.033	3	60.9566	0.001	3	60.9566	0.001	3	60.1915	1.513	7	60.2156	0.816	13	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5,6]	C[3,5,5,6]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<3>,1|C<4>,4|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<3>,1|C<4>,5|H<1>}	60.9909	0.000	1	60.9909	0.000	1	60.9909	0.000	1	60.1915	1.513	7	60.2156	0.816	13	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5,6]	C[3,5,5,6]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[4x5,6]-4:C[3,5,5]-4:H-1:	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]H)(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	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]C[5,5]H)(H)	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]H)(C[5,5]C[4x5]HH)(H){2|H<1>,3|C<4>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|O<2>,2|C<4>,4|H<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]C[5,5]H)(H){3|C<4>,7|H<1>}	60.6848	0.000	1	60.6848	0.000	1	60.6848	0.000	1	60.1915	1.513	7	60.2156	0.816	13	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5,6]	C[3,5,5,6]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3x5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:H-1:	C[3x5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:H-1:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H){2|C<6>,3|H<1>}	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H){1|C<6>,4|B<6>,4|H<1>}	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H){1|C<6>,4|B<6>,4|H<1>}	58.3976	0.000	2	58.3976	0.000	2	58.3976	0.000	2	60.1915	1.513	7	60.2156	0.816	13	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5,6]	C[3,5,5,6]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:C-4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]C)(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]C)(CH3)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]C)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]O[5,6]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]C)(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[5,5]C[4x5]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]C)(CH3){1|O<1>,1|O<2>,4|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]C)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]O[5,6]H)(H){1|C<3>,1|C<4>,3|H<1>}	60.1998	0.000	1	60.1998	0.000	1	60.1998	0.000	1	60.1998	0.000	1	60.2156	0.816	13	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5,6]	C[3,5,5,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:C[3,5,5]-4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I){1|I<1>,5|C<4>,6|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|I<1>,4|C<4>,4|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|I<1>,4|C<4>,4|H<1>}	60.0943	0.261	4	60.0943	0.068	4	60.0943	0.068	4	60.0943	0.068	4	60.2156	0.816	13	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5,6]	C[3,5]	4:4:4:2:	4:4:4:4:	4:4:3:1:	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[3,5,5,6]-4:C[3,5,5]-4:C[5]-3:H-1:	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)	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)	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>}	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>}	62.1378	0.173	2	62.1378	0.030	2	62.1378	0.030	2	62.1378	0.030	2	62.1378	0.030	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,3x5]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,3x5]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,3x5]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[4x5,6]-4:C[5]-4:	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H)	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H)	C[3,3x5](C[3,5,5]C[3,5,5]C[3x5,6]H)2(C[4x5,6]C[3x5,6]2C[5])(C[5]N[5]HH)	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H){1|N<3>,4|H<1>,5|C<4>}	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H){1|N<3>,4|H<1>,5|C<4>}	C[3,3x5](C[3,5,5]C[3,5,5]C[3x5,6]H)2(C[4x5,6]C[3x5,6]2C[5])(C[5]N[5]HH){1|C<3>,3|C<4>,6|H<1>}	59.6170	0.188	2	59.6170	0.035	2	59.6170	0.035	2	59.6170	0.035	2	59.6170	0.035	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:O[5,5]-2:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(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]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(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]O[5,5]H)(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(H){1|C<3>,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]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(H){2|C<3>,3|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]O[5,5]H)(C[5,5]C[3x5]HH)(H){1|C<3>,2|H<1>}	60.2906	0.000	1	60.2906	0.000	1	60.2906	0.000	1	60.2906	0.000	1	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:2:1:	4:4:4:3:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:O[5,5]-2:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5,6]-4:C[6a]-3:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(O[5,5]C[3x5,6])(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]O[5,5]H)(C[5,5,6]C[3x5,6]C[6]H)(C[6a]C[6a]2)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5,6]C[6a]2)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(O[5,5]C[3x5,6])(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5,6]C[3x5,6]C[6]H)(C[6a]C[6a]2){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5,6]C[6a]2)(H){1|C<4>,1|H<1>,1|O<2>,6|C<3>}	61.4388	0.412	2	61.4388	0.170	2	61.4388	0.170	2	61.4388	0.170	2	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:3:4:	4:4:4:4:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:C[6a]-3:C[5,5]-4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:C-4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C)(C[3,5,5]C[3,5,5]C[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,5]C[3x5]CC)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HH)(CH3)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]C)(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C)(C[3,5,5]C[3,5,5]C[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,5]C[3x5]CC){3|C<3>,6|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HH)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]C)(C[5,5]C[3x5]HH)(H){2|C<3>,2|C<4>,3|H<1>}	59.3192	0.000	1	59.3192	0.000	1	59.3192	0.000	1	59.3192	0.000	1	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:1:	4:4:3:4:	4:4:4:4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[6a]-3:C[5,5]-4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:C-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]C)(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C)(C[3,5,5]C[3,5,5]C[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,5]C[3x5]CC)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HH)(CH3)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]C)(C[5,5]C[3x5]HH)(H){2|C<3>,2|C<4>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C)(C[3,5,5]C[3,5,5]C[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,5]C[3x5]CC){3|C<3>,6|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HH)(CH3){2|C<3>,2|C<4>,3|H<1>}	60.8827	0.000	1	60.8827	0.000	1	60.8827	0.000	1	60.8827	0.000	1	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:O[5,5]-2: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]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(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]O[5,5]H)(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(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]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(H){2|C<3>,3|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]O[5,5]H)(C[5,5]C[3x5]HH)(H){1|C<3>,2|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(H){1|C<3>,4|H<1>}	60.1118	0.000	1	60.1118	0.000	1	59.8546	0.132	2	59.8546	0.132	2	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:O[5,5]-2: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]O[5,5]H)(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]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(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]O[5,5]H)(C[5,5]C[3x5]HH)(H){1|C<3>,2|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]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(H){2|C<3>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(H){1|C<3>,4|H<1>}	59.5975	0.000	1	59.5975	0.000	1	59.8546	0.132	2	59.8546	0.132	2	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-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]CH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(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]CH)(H){1|C<4>,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]CH)(H){1|C<4>,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]HH)(H){2|C<4>,3|H<1>}	60.3145	0.534	2	60.3145	0.285	2	60.0000	0.171	12	60.0000	0.171	12	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-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]CH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(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]CN)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H){1|C<3>,1|N<4>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){1|N<4>,2|C<3>,2|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CN)(H){1|C<3>,4|H<1>}	59.7213	0.000	1	59.7213	0.000	1	60.0000	0.171	12	60.0000	0.171	12	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-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]CN)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(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]CN)(H){1|C<3>,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]CH)(H){1|C<3>,1|N<4>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){1|N<4>,2|C<3>,2|H<1>}	59.6395	0.000	1	59.6395	0.000	1	60.0000	0.171	12	60.0000	0.171	12	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-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]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){2|C<4>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H){1|C<4>,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]CH)(H){1|C<4>,4|H<1>}	59.3709	0.000	1	59.3709	0.000	1	60.0000	0.171	12	60.0000	0.171	12	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-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]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CN)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){1|N<4>,2|C<3>,2|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H){1|C<3>,1|N<4>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CN)(H){1|C<3>,4|H<1>}	60.6392	0.000	1	60.6392	0.000	1	60.0000	0.171	12	60.0000	0.171	12	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-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]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(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)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){1|Rh<6>,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]HH)(H){1|Rh<6>,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)(H){5|H<1>}	60.0904	0.194	4	60.0904	0.038	4	60.0000	0.171	12	60.0000	0.171	12	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-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)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(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]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)(H){5|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){1|Rh<6>,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]HH)(H){1|Rh<6>,4|H<1>}	59.8190	0.413	2	59.8190	0.171	2	60.0000	0.171	12	60.0000	0.171	12	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:1:	4:4:4:3:	4:4:2:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5,6]-4:C[6a]-3:	C[3,5,5]-4:C[3,5,5]-4:O[5,5]-2:H-1:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5,6]C[6a]2)(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]O[5,5]H)(C[5,5,6]C[3x5,6]C[6]H)(C[6a]C[6a]2)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(O[5,5]C[3x5,6])(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5,6]C[6a]2)(H){1|C<4>,1|H<1>,1|O<2>,6|C<3>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5,6]C[3x5,6]C[6]H)(C[6a]C[6a]2){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(O[5,5]C[3x5,6])(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	60.2242	0.255	2	60.2242	0.065	2	60.2242	0.065	2	60.2242	0.065	2	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:1:	6:4:4:4:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	B[5x3,5x5,20x6]-6:C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]CH)(H)	C[3,5,5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HO)(H)	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]CH)(H){1|O<2>,2|C<6>,3|B<6>,4|H<1>}	C[3,5,5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH){1|C<3>,1|O<2>,2|S<2>,5|B<6>,6|H<1>}	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HO)(H){1|C<3>,2|C<6>,3|B<6>,4|H<1>}	60.4005	0.000	1	60.4005	0.000	1	60.9441	0.591	2	60.9441	0.591	2	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:1:	6:4:4:4:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	B[5x3,5x5,20x6]-6:C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HO)(H)	C[3,5,5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]CH)(H)	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HO)(H){1|C<3>,2|C<6>,3|B<6>,4|H<1>}	C[3,5,5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH){1|C<3>,1|O<2>,2|S<2>,5|B<6>,6|H<1>}	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]CH)(H){1|O<2>,2|C<6>,3|B<6>,4|H<1>}	61.4877	0.000	1	61.4877	0.000	1	60.9441	0.591	2	60.9441	0.591	2	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:3:	4:4:4:1:	4:4:2:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5,6]-4:C[6a]-3:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:O[5,5]-2: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]O[5,5]H)(C[5,5,6]C[3x5,6]C[6]H)(C[6a]C[6a]2)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5,6]C[6a]2)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(O[5,5]C[3x5,6])(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]O[5,5]H)(C[5,5,6]C[3x5,6]C[6]H)(C[6a]C[6a]2){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5,6]C[6a]2)(H){1|C<4>,1|H<1>,1|O<2>,6|C<3>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(O[5,5]C[3x5,6])(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	58.3370	0.156	2	58.3370	0.024	2	58.3370	0.024	2	58.3370	0.024	2	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:4:	4:4:3:4:	4:4:4:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:C-4:	C[3,5,5]-4:C[3,5,5]-4:C[6a]-3:C[5,5]-4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HH)(CH3)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C)(C[3,5,5]C[3,5,5]C[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,5]C[3x5]CC)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]C)(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HH)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C)(C[3,5,5]C[3,5,5]C[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,5]C[3x5]CC){3|C<3>,6|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]C)(C[5,5]C[3x5]HH)(H){2|C<3>,2|C<4>,3|H<1>}	59.7981	0.000	1	59.7981	0.000	1	59.7981	0.000	1	59.7981	0.000	1	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	6:4:4:4:	4:4:4:1:	4:4:4:1:	B[5x3,5x5,20x6]-6:C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]CH)(H)	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HO)(H)	C[3,5,5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH){1|C<3>,1|O<2>,2|S<2>,5|B<6>,6|H<1>}	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]CH)(H){1|O<2>,2|C<6>,3|B<6>,4|H<1>}	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HO)(H){1|C<3>,2|C<6>,3|B<6>,4|H<1>}	58.1118	0.000	1	58.1118	0.000	1	58.1118	0.000	1	58.1118	0.000	1	60.0000	0.746	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3]	4:3:4:4:	4:4:3:4:	4:4:1:1:	C[3,5,5]-4:C[5,5]-3:C[3]-4:C[5]-4:	C[3,5,5]-4:C[3]-4:C[5]-3:C[5]-4:	C[3,5,5]-4:C[3,5,5]-4:Br-1:Br-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)	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)	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){1|C<3>,2|C<4>,6|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>}	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>}	59.6725	0.000	1	59.6725	0.000	1	59.6499	0.001	2	59.6499	0.001	2	59.4576	0.054	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3]	4:3:4:4:	4:4:3:4:	4:4:1:1:	C[3,5,5]-4:C[5,5]-3:C[3]-4:C[5]-4:	C[3,5,5]-4:C[3]-4:C[5]-3:C[5]-4:	C[3,5,5]-4:C[3,5,5]-4:Br-1:Br-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)	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)	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){1|O<1>,2|C<4>,6|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>}	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>}	59.6272	0.000	1	59.6272	0.000	1	59.6499	0.001	2	59.6499	0.001	2	59.4576	0.054	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3]	4:4:3:4:	4:3:4:4:	4:4:1:1:	C[3,5,5]-4:C[3]-4:C[5]-3:C[5]-4:	C[3,5,5]-4:C[5,5]-3:C[3]-4:C[5]-4:	C[3,5,5]-4:C[3,5,5]-4:Br-1:Br-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)	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)	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){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>}	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>}	59.1799	0.000	1	59.1799	0.000	1	59.2653	0.015	2	59.2653	0.015	2	59.4576	0.054	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3]	4:4:3:4:	4:3:4:4:	4:4:1:1:	C[3,5,5]-4:C[3]-4:C[5]-3:C[5]-4:	C[3,5,5]-4:C[5,5]-3:C[3]-4:C[5]-4:	C[3,5,5]-4:C[3,5,5]-4:Br-1:Br-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)	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)	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){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>}	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>}	59.3508	0.000	1	59.3508	0.000	1	59.2653	0.015	2	59.2653	0.015	2	59.4576	0.054	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:3:4:4:	4:4:3:1:	4:4:3:3:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-4:	C[3,5,5]-4:C[3,5]-4:N[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[6a]-3:C[5]-3:	C[3,5,5](C[3,5]C[3,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]N[5]H)(C[5]O[5]HH)	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]C[6a]C[5])(N[5]C[5,6a]C)(H)	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O)	C[3,5,5](C[3,5]C[3,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]N[5]H)(C[5]O[5]HH){1|H<1>,1|O<1>,5|C<3>}	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]C[6a]C[5])(N[5]C[5,6a]C)(H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O){4|H<1>,5|C<3>}	60.2533	0.707	2	60.2533	0.500	2	60.2533	0.500	2	60.2533	0.500	2	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:3:4:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:N[5]-3:C[5]-4:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]CH)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]CH){1|C<4>,1|O<1>,2|C<3>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	60.7325	0.000	1	60.7325	0.000	1	60.7491	0.000	3	60.7491	0.000	3	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:3:4:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:N[5]-3:C[5]-4:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]HH)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]HH){1|C<4>,1|O<1>,2|C<3>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|N<3>,1|O<1>,1|S<4>,2|C<3>,3|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	60.7574	0.000	2	60.7574	0.000	2	60.7491	0.000	3	60.7491	0.000	3	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:3:3:	C[3,5]-4:C[5,5]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3: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)	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[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){1|C<4>,1|H<1>,2|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[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>}	63.7867	0.000	1	63.7867	0.000	1	63.7867	0.000	1	63.7867	0.000	1	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[3x5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H)	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]CH)(H)	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H)	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]CH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H){1|O<2>,2|H<1>,3|C<4>}	61.6355	0.087	2	61.6355	0.008	2	61.6355	0.008	2	61.6355	0.008	2	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	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[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[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){1|C<4>,1|N<2>,4|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[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>}	61.3585	0.000	1	61.3585	0.000	1	61.3585	0.000	1	61.3585	0.000	1	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-4:	C[3,5,5]-4:C[3,5]-4:C[5]-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]2H)(H)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]HO)(CH3)	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]O)(H)	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(H){1|O<1>,2|O<2>,4|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]H)(C[5]C[5]HO)(CH3){1|C<4>,1|O<1>,1|O<2>,2|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]O)(H){1|C<4>,1|O<2>,4|H<1>}	61.4490	0.303	2	61.4490	0.092	2	61.4490	0.092	2	61.4490	0.092	2	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:3:1:	4:4:3:1:	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]-4:C[3,5,5]-4:C[5]-3:H-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[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[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[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>}	62.1024	0.000	1	62.1024	0.000	1	62.1024	0.000	1	62.1024	0.000	1	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:3:1:	4:4:3:3:	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]-4:C[3,5,5]-4:C[5]-3: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)	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[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){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[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>}	64.6873	0.000	1	64.6873	0.000	1	64.6873	0.000	1	62.1880	12.493	2	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:3:1:	4:4:3:3:	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:C[3,5]-4:C[5,6a]-3: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)	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[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){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[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>}	59.6888	0.000	1	59.6888	0.000	1	59.6888	0.000	1	62.1880	12.493	2	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:3:3:	4:4:3:1:	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]-4:C[3,5,5]-4:C[5,6a]-3:H-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[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[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[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>}	61.7642	0.000	1	61.3629	0.322	2	61.0607	1.142	6	61.3212	0.921	9	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:3:3:	4:4:3:1:	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]-4:C[3,5,5]-4:C[5,6a]-3:H-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[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[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[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>}	60.9615	0.000	1	61.3629	0.322	2	61.0607	1.142	6	61.3212	0.921	9	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:3:3:	4:4:3:1:	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]-4:C[3,5,5]-4:C[5,6a]-3:H-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[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[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[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>}	60.2847	0.000	1	60.2847	0.000	1	61.0607	1.142	6	61.3212	0.921	9	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:3:3:	4:4:3:1:	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]-4:C[3,5,5]-4:C[5,6a]-3:H-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[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[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[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>}	60.4409	0.000	1	60.4409	0.000	1	61.0607	1.142	6	61.3212	0.921	9	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:3:3:	4:4:3:1:	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]-4:C[3,5,5]-4:C[5,6a]-3:H-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[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[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[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>}	60.0588	0.000	1	60.0588	0.000	1	61.0607	1.142	6	61.3212	0.921	9	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:3:3:	4:4:3:1:	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]-4:C[3,5,5]-4:C[5,6a]-3:H-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[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[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[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>}	62.8540	0.000	1	62.8540	0.000	1	61.0607	1.142	6	61.3212	0.921	9	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:3:3:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C[6a]-3:	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[3,5,5](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[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[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[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>}	62.3616	0.000	1	62.3616	0.000	1	62.3616	0.000	1	61.3212	0.921	9	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:3:3:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:P-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:P-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2)	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2){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]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2){2|H<1>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	61.4657	0.000	1	61.4657	0.000	1	61.4657	0.000	1	61.3212	0.921	9	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:3:3:	4:4:3:1:	C[3,5]-4:P[5,5]-4:C[3,5]-4:C[6a]-3:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C[6a]-3:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C[6a])(P[5,5]C[5,6a]C[5]Se)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)	C[3,5](C[3,5,5]C[3,5]P[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C[6a])(P[5,5]C[5,6a]C[5]Se)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[3,5](C[3,5,5]C[3,5]P[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2){1|Se<1>,4|H<1>,7|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H){1|Se<1>,7|C<3>}	61.6994	0.000	1	61.6994	0.000	1	61.6994	0.000	1	61.3212	0.921	9	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:4:1:	4:4:3:3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C[6]-3:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	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[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[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){1|O<1>,2|C<4>,7|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[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>}	60.4642	0.205	4	60.4642	0.042	4	60.4642	0.042	4	60.4642	0.042	4	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C[6a]-3:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[5,5]N[5]O[5]C)(C[6a]C[6a]2)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]HH)(H)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]HH)(H)	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[5,5]N[5]O[5]C)(C[6a]C[6a]2){1|S<4>,2|C<3>,6|H<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]H)(C[5]N[5]HH)(H){1|C<4>,1|O<2>,1|S<4>,2|C<3>,2|H<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]H)(C[5]O[5]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	60.2725	0.000	1	60.2725	0.000	1	60.2725	0.000	1	60.2725	0.000	1	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:4:	4:4:3:4:	4:4:3:4:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-4:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)2(C[5,5]C[5,6a]2C)(CCHH)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)2(C[5,5]C[5,6a]2C)(CCHH){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	62.3133	0.000	1	62.3133	0.000	1	62.3133	0.000	1	62.3133	0.000	1	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:4:	4:4:4:3:	4:4:3:4:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	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[3,5,5](C[3,5]C[3,5]C[5]C)2(C[5,5]C[5]P[5]C)(CH3)	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[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[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>}	61.3967	0.000	1	61.3967	0.000	1	61.0588	0.228	2	61.0588	0.228	2	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:4:	4:4:4:3:	4:4:3:4:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	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[3,5,5](C[3,5]C[3,5]C[5]C)2(C[5,5]C[5]P[5]C)(CH3)	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[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[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>}	60.7210	0.000	1	60.7210	0.000	1	61.0588	0.228	2	61.0588	0.228	2	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3,5]	4:4:4:4:	4:4:4:4:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-4:	C[3,5,5]-4:C[3,5]-4:C[5]-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]2H)(CCHH)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]CH)(CHHO)	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]O)(H)	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(CCHH){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]CH)(CHHO){1|C<4>,1|O<1>,3|H<1>}	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]O)(H){1|C<3>,2|C<4>,3|H<1>}	61.3971	0.032	2	61.3971	0.001	2	61.3971	0.001	2	61.3971	0.001	2	61.2664	1.174	33	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[5]-3:	C[3,5,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5,5](C[5,5]C[5,6]C[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)	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]CC)(H)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	C[3,5,5](C[5,5]C[5,6]C[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5,6]O){3|H<1>,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]CC)(H){1|C<3>,1|C<4>,1|O<2>,3|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]H)(H)2{1|C<3>,1|H<1>,1|O<2>,4|C<4>}	60.2304	0.000	1	60.2304	0.000	1	60.2304	0.000	1	60.2304	0.000	1	60.7873	0.214	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3]	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H)	C[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|N<3>,1|O<1>,2|C<4>,3|H<1>}	61.2007	0.000	1	61.2007	0.000	1	61.2007	0.000	1	61.2007	0.000	1	60.7873	0.214	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5,5]-4:C[5]-4:	C[3,5,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]N[5]CC)	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)(H)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	C[3,5,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]N[5]CC){1|C<3>,6|H<1>}	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)(H){1|N<3>,3|C<4>,3|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]H)(H)2{1|N<3>,3|H<1>,4|C<4>}	60.6973	0.000	1	60.6973	0.000	1	60.6973	0.000	1	60.6973	0.000	1	60.7873	0.214	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5,5]-4:C[5]-4:	C[3,5,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]C[5]HO)	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CH)(CHHO)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]C)(H)2	C[3,5,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]C[5]HO){1|C<4>,2|C<3>,4|H<1>}	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CH)(CHHO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]C)(H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	60.4927	0.000	1	60.4927	0.000	1	60.4927	0.000	1	60.9042	0.339	2	60.7873	0.214	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[5]-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[3,5,5](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)	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	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>}	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>}	61.3156	0.000	1	61.3156	0.000	1	61.3156	0.000	1	60.9042	0.339	2	60.7873	0.214	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3x5,6]-4:C[3x5,6]-4:C[3]-4:C[3]-4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5](C[3x5,6]C[4,5,5,6]C[5,5,6,6]H)2(C[3]C[3]HH)2	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[3x5,6]C[4,5,5,6]C[5,5,6,6]H)2(C[3]C[3]HH)2{2|C<3>,2|C<4>,4|H<1>}	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|H<1>,4|C<4>}	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|H<1>,4|C<4>}	60.6665	0.000	1	60.6665	0.000	1	60.6665	0.000	1	61.2955	0.761	7	61.2955	0.761	7	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[3]-4:C[3]-4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5](C[5,5,6]C[5,3x6]C[5,6]H)2(C[3]C[3]HH)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[5,5,6]C[5,3x6]C[5,6]H)2(C[3]C[3]HH)2{2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	61.0083	0.000	1	61.0083	0.000	1	61.4003	0.821	6	61.2955	0.761	7	61.2955	0.761	7	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[3]-4:C[3]-4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[3]C[3]HH)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[3]C[3]HH)2{1|C<3>,1|C<4>,4|H<1>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	61.0786	0.000	1	61.0786	0.000	1	61.4003	0.821	6	61.2955	0.761	7	61.2955	0.761	7	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[3]-4:C[3]-4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5](C[5,5,6]C[5,6]2H)2(C[3]C[3]HH)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[5,5,6]C[5,6]2H)2(C[3]C[3]HH)2{1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	61.7970	1.255	3	61.7970	1.575	3	61.4003	0.821	6	61.2955	0.761	7	61.2955	0.761	7	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,5]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[3]-4:C[3]-4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)2(C[3]C[3]HH)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)2(C[3]C[3]HH)2{3|C<3>,3|H<1>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<4>,2|H<1>,2|N<3>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<4>,2|H<1>,2|N<3>}	60.9238	0.000	1	60.9238	0.000	1	61.4003	0.821	6	61.2955	0.761	7	61.2955	0.761	7	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,3x6]	C[3,5,6]	4:4:4:3:	4:4:4:4:	4:4:4:1:	C[3,3x6]-4:C[3,5,6]-4:C[5,6]-4:C[6]-3:	C[3,5,6,6]-4:C[3,5,6]-4:C[6,6]-4:C[6,6]-4:	C[3,5,6,6]-4:C[3,3x6]-4:C[5,6]-4:H-1:	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]O[6]O)	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]HH)(C[6,6]C[6]3)	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]HH)(H)	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]O[6]O){4|C<4>,5|H<1>}	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]HH)(C[6,6]C[6]3){11|H<1>,1|O<1>,2|O<2>,3|C<4>}	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]HH)(H){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	58.7536	0.000	1	58.7536	0.000	1	58.7536	0.000	1	58.7536	0.000	1	59.5067	0.255	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,3x6]	C[3,5,6]	4:4:4:4:	4:4:4:4:	4:4:4:1:	C[3,3x6]-4:C[3,5,6]-4:C[5,6]-4:C[6]-4:	C[3,5,6,6]-4:C[3,5,6]-4:C[6,6]-4:C[6,6]-4:	C[3,5,6,6]-4:C[3,3x6]-4:C[5,6]-4:H-1:	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]C[6]HH)	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]HH)	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]CH)(H)	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]C[6]HH){2|C<3>,3|C<4>,6|H<1>}	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]HH){2|O<1>,5|C<4>,6|H<1>}	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]CH)(H){2|C<3>,3|C<4>,7|H<1>}	59.7578	0.069	3	59.7578	0.005	3	59.7578	0.005	3	59.7578	0.005	3	59.5067	0.255	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3,5]	3:3:4:4:	3:3:4:4:	4:4:3:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5]-4:C[3,5,6,6]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5]-4:C[3,5,6,6]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[5,6a]-3:C[5]-4:	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5]C[3,5,6,6]C[5,6a]C[5])(C[3,5,6,6]C[5,6,6a]2C[3,5])	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5]C[3,5,6,6]C[5,6a]C[5])(C[3,5,6,6]C[5,6,6a]2C[3,5])	C[3,5](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5]C[3,5,6,6]C[5,6a]C[5])(C[3,5,6,6]C[5,6,6a]2C[3,5]){10|C<3>,1|C<4>,2|H<1>}	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5]C[3,5,6,6]C[5,6a]C[5])(C[3,5,6,6]C[5,6,6a]2C[3,5]){10|C<3>,1|C<4>,2|H<1>}	C[3,5](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH){10|C<3>,3|H<1>}	57.4677	0.564	2	57.4677	0.318	2	57.4677	0.318	2	57.4677	0.318	2	57.4677	0.318	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3,6,6]	4:4:4:3:	4:4:4:3:	4:4:3:2:	C[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[5,6]-3:	C[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[6]-3:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:C-2:	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[5,6]C[5,6]C[5])	C[3,5,6,6](C[3,5,6,6]C[3,6,6]C[5,6]2)(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]H)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])(C[3,5,6,6]C[3,5,6,6]C[5,6]2)(C[6,6]C[6,6]O)(CN)	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[5,6]C[5,6]C[5]){1|O<1>,1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[3,5,6,6](C[3,5,6,6]C[3,6,6]C[5,6]2)(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]H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])(C[3,5,6,6]C[3,5,6,6]C[5,6]2)(C[6,6]C[6,6]O)(CN){2|C<3>,2|C<4>,7|H<1>}	60.9586	0.029	2	60.9586	0.001	2	60.9586	0.001	2	61.1804	0.103	4	60.6207	1.205	7	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3,6,6]	4:4:4:3:	4:4:4:3:	4:4:3:2:	C[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[6]-3:	C[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[5,6]-3:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:C-2:	C[3,5,6,6](C[3,5,6,6]C[3,6,6]C[5,6]2)(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]H)	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[5,6]C[5,6]C[5])	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])(C[3,5,6,6]C[3,5,6,6]C[5,6]2)(C[6,6]C[6,6]O)(CN)	C[3,5,6,6](C[3,5,6,6]C[3,6,6]C[5,6]2)(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]H){1|C<3>,1|O<1>,2|C<4>,4|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[5,6]C[5,6]C[5]){1|O<1>,1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])(C[3,5,6,6]C[3,5,6,6]C[5,6]2)(C[6,6]C[6,6]O)(CN){2|C<3>,2|C<4>,7|H<1>}	61.4022	0.333	2	61.4022	0.111	2	61.4022	0.111	2	61.1804	0.103	4	60.6207	1.205	7	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3,6,6]	4:4:4:3:	4:4:4:4:	4:4:3:3:	C[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[6]-3:	C[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[6]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:C-3:	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[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[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){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[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>}	59.1780	0.000	1	59.1780	0.000	1	59.1780	0.000	1	59.1780	0.000	1	60.6207	1.205	7	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3,6,6]	4:4:4:4:	4:4:4:1:	4:4:3:1:	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[3,5,6,6]-4:C[6,6]-3:H-1:	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)	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)	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>}	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>}	58.9434	0.000	1	58.9434	0.000	1	58.9434	0.000	1	58.9434	0.000	1	60.6207	1.205	7	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3,6,6]	4:4:4:4:	4:4:4:3:	4:4:3:3:	C[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[6]-4:	C[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[6]-3:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:C-3:	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[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[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){1|O<1>,2|C<3>,5|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[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>}	61.5016	0.000	1	61.5016	0.000	1	61.5016	0.000	1	61.5016	0.000	1	60.6207	1.205	7	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	3:3:4:4:	3:3:4:4:	4:4:3:1:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:H-1:	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[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[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){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[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CC[6a]O)(H){8|C<3>}	56.9378	0.377	4	56.9378	0.142	4	56.9378	0.142	4	56.9378	0.142	4	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	3:3:4:4:	3:3:4:4:	4:4:3:2:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-2:	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]C[6a]C)	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]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CN)	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]C[6a]C){10|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]C[6a]C){10|C<3>}	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CN){10|C<3>,2|H<1>}	58.3769	0.104	2	58.3769	0.011	2	58.3769	0.011	2	58.3769	0.011	2	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	3:3:4:4:	3:3:4:4:	4:4:3:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3: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)	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[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){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[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2{8|C<3>}	58.5458	0.233	2	58.5458	0.055	2	58.5458	0.055	2	58.5458	0.055	2	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	3:3:4:4:	3:3:4:4:	4:4:3:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	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]C[6a]C)	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]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH)	C[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]C[6a]C){10|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]C[6a]C){10|C<3>}	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH){10|C<3>,2|H<1>}	57.4537	0.304	4	57.4537	0.092	4	57.4485	0.051	14	57.4485	0.051	14	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	3:3:4:4:	3:3:4:4:	4:4:3:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH)	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){10|C<3>}	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){10|C<3>}	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH){10|C<3>,2|H<1>}	57.6296	0.025	2	57.6296	0.001	2	57.4485	0.051	14	57.4485	0.051	14	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	3:3:4:4:	3:3:4:4:	4:4:3:4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	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]C[6a]C)	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]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH)	C[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]C[6a]C){10|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]C[6a]C){10|C<3>}	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH){10|C<3>,2|H<1>}	57.4007	0.209	8	57.4007	0.043	8	57.4485	0.051	14	57.4485	0.051	14	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	3:3:4:4:	3:3:4:4:	4:4:4:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-4: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)	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[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){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[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CCHH)(COO){8|C<3>}	57.5010	0.808	2	57.5010	0.652	2	57.5010	0.652	2	57.5010	0.652	2	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	3:3:4:4:	4:3:3:4:	4:4:3:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3: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)	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[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){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[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>}	58.4004	0.126	2	58.4004	0.016	2	58.4004	0.016	2	58.4237	0.023	5	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	3:3:4:4:	4:3:3:4:	4:4:3:3:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3: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)	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[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){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[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2{8|C<3>}	58.4393	0.195	3	58.4393	0.038	3	58.4393	0.038	3	58.4237	0.023	5	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	3:4:3:4:	3:4:3:4:	4:4:3:3:	C[5,6,6a]-3:C[3,5,6,6]-4:C[5,6,6a]-3:C[3]-4:	C[5,6,6a]-3:C[3,5,6,6]-4:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3: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)	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[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){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[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2{8|C<3>}	58.8843	0.148	2	58.8843	0.022	2	58.8843	0.022	2	58.8843	0.022	2	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	3:4:3:4:	4:3:3:4:	4:4:3:3:	C[5,6,6a]-3:C[3,5,6,6]-4:C[5,6,6]-3:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3: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)	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[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){1|C<4>,7|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[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>}	58.0942	0.232	2	58.0942	0.054	2	58.0942	0.054	2	58.0942	0.054	2	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	4:3:3:4:	3:3:4:4:	4:4:3:3:	C[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:C[3]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3: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)	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[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){2|Ru<5>,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[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>}	57.8452	0.253	2	57.8452	0.064	2	57.8452	0.064	2	58.2760	0.193	5	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	4:3:3:4:	3:3:4:4:	4:4:3:3:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3: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)	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[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){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[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2{8|C<3>}	58.5631	0.210	3	58.5631	0.044	3	58.5631	0.044	3	58.2760	0.193	5	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	4:3:3:4:	3:4:3:4:	4:4:3:3:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[5,6,6a]-3:C[3,5,6,6]-4:C[5,6,6]-3:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3: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)	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[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){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[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>}	57.8246	0.138	2	57.8246	0.019	2	57.8246	0.019	2	57.8246	0.019	2	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	4:3:3:4:	4:3:3:4:	4:4:3:3:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6]-3:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3: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)	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[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){1|C<4>,7|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[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>}	57.7088	0.068	2	57.7088	0.005	2	57.7088	0.005	2	58.2465	0.331	13	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	4:3:3:4:	4:3:3:4:	4:4:3:3:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6]-3:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3: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)	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[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){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[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>}	57.5952	1.037	2	57.5952	1.075	2	57.5952	1.075	2	58.2465	0.331	13	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	4:3:3:4:	4:3:3:4:	4:4:3:3:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3: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)	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[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){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[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2{8|C<3>}	58.5108	0.323	9	58.5108	0.104	9	58.5108	0.104	9	58.2465	0.331	13	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	4:3:3:4:	4:3:4:4:	4:4:3:4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3]C[3,5,6,6]C[6a]C){2|C<4>,9|C<3>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH){2|C<4>,2|H<1>,9|C<3>}	57.6060	0.000	1	57.6060	0.000	1	57.3890	0.071	4	57.3890	0.071	4	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	4:3:3:4:	4:3:4:4:	4:4:3:4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3]C[3,5,6,6]C[6a]C){2|C<4>,9|C<3>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH){2|C<4>,2|H<1>,9|C<3>}	57.3167	0.275	3	57.3167	0.076	3	57.3890	0.071	4	57.3890	0.071	4	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	4:3:4:4:	4:3:3:4:	4:4:3:4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3]C[3,5,6,6]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3]C[3,5,6,6]C[6a]C){2|C<4>,9|C<3>}	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH){2|C<4>,2|H<1>,9|C<3>}	58.3477	0.000	1	58.3477	0.000	1	57.9183	0.136	4	57.9183	0.136	4	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3]	4:3:4:4:	4:3:3:4:	4:4:3:4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3]C[3,5,6,6]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3]C[3,5,6,6]C[6a]C){2|C<4>,9|C<3>}	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH){2|C<4>,2|H<1>,9|C<3>}	57.7751	0.284	3	57.7751	0.080	3	57.9183	0.136	4	57.9183	0.136	4	57.9085	0.370	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6]	C[3,6]	4:4:4:3:	4:4:3:4:	4:4:4:1:	C[3,5,6]-4:C[3,6]-4:C[3x6]-4:C[5]-3:	C[3,5,6,6]-4:C[3,6]-4:C[5]-3:C[6]-4:	C[3,5,6,6]-4:C[3,5,6]-4:C[6]-4:H-1:	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[3x6]C[6,6]2H)(C[5]C[5]C[6])	C[3,5,6](C[3,5,6,6]C[3,6]C[3x6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[6a]C[5])(C[6]C[6,6]HH)	C[3,6](C[3,5,6,6]C[3,5,6]C[3x6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]C[6,6]HH)(H)	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[3x6]C[6,6]2H)(C[5]C[5]C[6]){1|C<3>,5|C<4>,9|H<1>}	C[3,5,6](C[3,5,6,6]C[3,6]C[3x6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[6a]C[5])(C[6]C[6,6]HH){2|C<3>,4|H<1>,6|C<4>}	C[3,6](C[3,5,6,6]C[3,5,6]C[3x6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]C[6,6]HH)(H){2|C<3>,4|H<1>,5|C<4>}	60.1039	0.000	1	60.1039	0.000	1	60.1039	0.000	1	60.1039	0.000	1	60.7215	0.763	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6]	C[3,6]	4:4:4:4:	4:4:4:4:	4:4:3:1:	C[3,5,6]-4:C[3,6]-4:C[6,6]-4:C[5]-4:	C[3,5,6,6]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5,6,6]-4:C[3,5,6]-4:C[6]-3:H-1:	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[6,6]C[6,6]HH)(C[5]C[5]CH)	C[3,5,6](C[3,5,6,6]C[3,6]C[6,6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[5]HO)(C[6]C[6]CC)	C[3,6](C[3,5,6,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]O[6]O)(H)	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[6,6]C[6,6]HH)(C[5]C[5]CH){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C[3,5,6](C[3,5,6,6]C[3,6]C[6,6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[5]HO)(C[6]C[6]CC){1|O<1>,2|O<2>,3|C<4>,5|H<1>}	C[3,6](C[3,5,6,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]O[6]O)(H){1|O<2>,4|H<1>,6|C<4>}	61.3390	0.000	1	61.3390	0.000	1	61.3390	0.000	1	61.3390	0.000	1	60.7215	0.763	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,6,6]	C[3,5,6,6]	4:4:4:1:	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:H-1:	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[5,5,6,6]-4:C[3,6,6]-4:Si-4:	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)	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)	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){2|Si<4>,2|C<3>,2|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>}	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>}	62.2636	0.000	1	62.2636	0.000	1	62.2636	0.000	1	62.2636	0.000	1	60.4656	2.813	3	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,6,6]	C[3,5,6,6]	4:4:4:1:	6:4:4:1:	4:4:4:4:	C[5,5,6,6]-4:C[3,6,6]-4:C[3,5,6,6]-4:H-1:	C[5x3,5x5,22x6]-6:C[3,5,6,6]-4:C[3,5,6,6]-4:H-1:	C[5,5,6,6]-4:C[3,6,6]-4:C[3,5,6,6]-4:C-4:	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]C)(H)	C[3,6,6](C[5x3,5x5,22x6]B[5x3,5x5,20x6]4C[5x3,5x5,22x6])(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(H)	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(CH3)	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]C)(H){2|C<6>,2|H<1>,8|B<6>}	C[3,6,6](C[5x3,5x5,22x6]B[5x3,5x5,20x6]4C[5x3,5x5,22x6])(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(H){1|C<4>,2|C<6>,5|B<6>,6|H<1>}	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(CH3){2|C<6>,2|H<1>,8|B<6>}	60.1897	0.000	1	60.1897	0.000	1	60.1897	0.000	1	60.1897	0.000	1	60.4656	2.813	3	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,6,6]	C[3,5,6,6]	4:4:4:4:	6:4:4:1:	4:4:4:1:	C[5,5,6,6]-4:C[3,6,6]-4:C[3,5,6,6]-4:C-4:	C[5x3,5x5,22x6]-6:C[3,5,6,6]-4:C[3,5,6,6]-4:H-1:	C[5,5,6,6]-4:C[3,6,6]-4:C[3,5,6,6]-4:H-1:	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(CH3)	C[3,6,6](C[5x3,5x5,22x6]B[5x3,5x5,20x6]4C[5x3,5x5,22x6])(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(H)	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]C)(H)	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(CH3){2|C<6>,2|H<1>,8|B<6>}	C[3,6,6](C[5x3,5x5,22x6]B[5x3,5x5,20x6]4C[5x3,5x5,22x6])(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(H){1|C<4>,2|C<6>,5|B<6>,6|H<1>}	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]C)(H){2|C<6>,2|H<1>,8|B<6>}	58.9434	0.000	1	58.9434	0.000	1	58.9434	0.000	1	58.9434	0.000	1	60.4656	2.813	3	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,6,6]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:3:3:	C[3,5]-4:C[3x6]-4:C[3,6,6]-4:C[5]-4:	C[3,5,6,6]-4:C[3,5]-4:C[3x6]-4:H-1:	C[3,5,6,6]-4:C[3,6,6]-4:C[6a]-3:C[5]-3:	C[3,5,6,6](C[3,5]C[3,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3,5]C[3x6]H)(C[5]N[5]HH)	C[3,6,6](C[3,5,6,6]C[3,5]C[3x6]C[5])(C[3,5]C[3,5,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(H)	C[3,5](C[3,5,6,6]C[3,6,6]C[3x6]C[5])(C[3,6,6]C[3,5,6,6]C[3x6]H)(C[6a]C[6a]2)(C[5]N[5]O)	C[3,5,6,6](C[3,5]C[3,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3,5]C[3x6]H)(C[5]N[5]HH){1|N<3>,1|O<1>,1|S<4>,2|H<1>,4|C<3>}	C[3,6,6](C[3,5,6,6]C[3,5]C[3x6]C[5])(C[3,5]C[3,5,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(H){1|O<1>,2|N<3>,4|C<3>,4|H<1>}	C[3,5](C[3,5,6,6]C[3,6,6]C[3x6]C[5])(C[3,6,6]C[3,5,6,6]C[3x6]H)(C[6a]C[6a]2)(C[5]N[5]O){1|S<4>,2|N<3>,4|C<3>,6|H<1>}	60.1340	0.000	1	60.1340	0.000	1	60.1340	0.000	1	60.1340	0.000	1	60.1340	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6,6]	C[3,6,6]	C[3]	4:4:4:3:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[5,6]-4:N[5,6]-3:	C[3,5,6,6]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,5,6,6]-4:C[3,6,6]-4:Cl-1:H-1:	C[3,5,6,6](C[3,6,6]C[3]C[6]2)(C[3]C[3,6,6]ClH)(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])	C[3,6,6](C[3,5,6,6]C[5,6]N[5,6]C[3])(C[3]C[3,5,6,6]ClH)(C[6]C[6]HH)2	C[3](C[3,5,6,6]C[3,6,6]C[5,6]N[5,6])(C[3,6,6]C[3,5,6,6]C[6]2)(Cl)(H)	C[3,5,6,6](C[3,6,6]C[3]C[6]2)(C[3]C[3,6,6]ClH)(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6]){10|H<1>,1|O<1>,2|C<4>}	C[3,6,6](C[3,5,6,6]C[5,6]N[5,6]C[3])(C[3]C[3,5,6,6]ClH)(C[6]C[6]HH)2{1|C<3>,4|C<4>,4|H<1>}	C[3](C[3,5,6,6]C[3,6,6]C[5,6]N[5,6])(C[3,6,6]C[3,5,6,6]C[6]2)(Cl)(H){1|C<3>,4|H<1>,6|C<4>}	60.6117	0.000	1	60.6117	0.000	1	60.6117	0.000	1	60.6117	0.000	1	60.6117	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,3x6]	C[3,5,6,6]	4:4:4:1:	4:4:4:4:	4:4:4:3:	C[3,5,6,6]-4:C[3,3x6]-4:C[5,6]-4:H-1:	C[3,5,6,6]-4:C[3,5,6]-4:C[6,6]-4:C[6,6]-4:	C[3,3x6]-4:C[3,5,6]-4:C[5,6]-4:C[6]-3:	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]HH)(H)	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]HH)(C[6,6]C[6]3)	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]O[6]O)	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]HH)(H){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]HH)(C[6,6]C[6]3){11|H<1>,1|O<1>,2|O<2>,3|C<4>}	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]O[6]O){4|C<4>,5|H<1>}	60.0472	0.000	1	60.0472	0.000	1	60.0472	0.000	1	60.0472	0.000	1	60.4575	0.085	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,3x6]	C[3,5,6,6]	4:4:4:1:	4:4:4:4:	4:4:4:4:	C[3,5,6,6]-4:C[3,3x6]-4:C[5,6]-4:H-1:	C[3,5,6,6]-4:C[3,5,6]-4:C[6,6]-4:C[6,6]-4:	C[3,3x6]-4:C[3,5,6]-4:C[5,6]-4:C[6]-4:	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]CH)(H)	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]HH)	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]C[6]HH)	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]CH)(H){2|C<3>,3|C<4>,7|H<1>}	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]HH){2|O<1>,5|C<4>,6|H<1>}	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]C[6]HH){2|C<3>,3|C<4>,6|H<1>}	60.5942	0.125	3	60.5942	0.016	3	60.5942	0.016	3	60.5942	0.016	3	60.4575	0.085	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,5,6]	C[3,5]	4:4:3:4:	4:4:3:4:	4:4:3:1:	C[3,5,5,6]-4:C[3,5]-4:N[5]-3:C[6]-4:	C[3,5,6]-4:C[3,5]-4:C[5,6a]-3:C[5,6]-4:	C[3,5,5,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[3,5,6](C[3,5,5,6]C[5,6a]C[3,5]C[5,6])(C[3,5]C[3,5,5,6]C[5]H)(N[5]C[5,6a]S)(C[6]C[6]HH)	C[3,5,5,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H)	C[3,5,6](C[3,5,5,6]C[5,6a]C[3,5]C[5,6])(C[3,5]C[3,5,5,6]C[5]H)(N[5]C[5,6a]S)(C[6]C[6]HH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3,5,5,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H){1|C<4>,1|O<1>,1|S<4>,3|C<3>,4|H<1>}	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	59.8397	0.000	1	59.8397	0.000	1	59.8397	0.000	1	59.8397	0.000	1	59.8397	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6,6]	C[3,6]	4:4:3:4:	4:4:4:3:	4:4:4:1:	C[3,5,6,6]-4:C[3,6]-4:C[5]-3:C[6]-4:	C[3,5,6]-4:C[3,6]-4:C[3x6]-4:C[5]-3:	C[3,5,6,6]-4:C[3,5,6]-4:C[6]-4:H-1:	C[3,5,6](C[3,5,6,6]C[3,6]C[3x6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[6a]C[5])(C[6]C[6,6]HH)	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[3x6]C[6,6]2H)(C[5]C[5]C[6])	C[3,6](C[3,5,6,6]C[3,5,6]C[3x6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]C[6,6]HH)(H)	C[3,5,6](C[3,5,6,6]C[3,6]C[3x6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[6a]C[5])(C[6]C[6,6]HH){2|C<3>,4|H<1>,6|C<4>}	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[3x6]C[6,6]2H)(C[5]C[5]C[6]){1|C<3>,5|C<4>,9|H<1>}	C[3,6](C[3,5,6,6]C[3,5,6]C[3x6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]C[6,6]HH)(H){2|C<3>,4|H<1>,5|C<4>}	62.8653	0.000	1	62.8653	0.000	1	62.8653	0.000	1	62.8653	0.000	1	61.5921	3.242	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6,6]	C[3,6]	4:4:4:4:	4:4:4:4:	4:4:3:1:	C[3,5,6,6]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,6]-4:C[6,6]-4:C[5]-4:	C[3,5,6,6]-4:C[3,5,6]-4:C[6]-3:H-1:	C[3,5,6](C[3,5,6,6]C[3,6]C[6,6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[5]HO)(C[6]C[6]CC)	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[6,6]C[6,6]HH)(C[5]C[5]CH)	C[3,6](C[3,5,6,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]O[6]O)(H)	C[3,5,6](C[3,5,6,6]C[3,6]C[6,6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[5]HO)(C[6]C[6]CC){1|O<1>,2|O<2>,3|C<4>,5|H<1>}	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[6,6]C[6,6]HH)(C[5]C[5]CH){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C[3,6](C[3,5,6,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]O[6]O)(H){1|O<2>,4|H<1>,6|C<4>}	60.3189	0.000	1	60.3189	0.000	1	60.3189	0.000	1	60.3189	0.000	1	61.5921	3.242	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3,6,6]	4:4:3:1:	4:4:4:3:	4:4:3:1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-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](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[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[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[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>}	59.4057	0.000	1	59.4057	0.000	1	59.1106	0.174	2	59.1106	0.174	2	59.9432	0.609	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3,6,6]	4:4:3:1:	4:4:4:3:	4:4:3:1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-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](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[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[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[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>}	58.8154	0.000	1	58.8154	0.000	1	59.1106	0.174	2	59.1106	0.174	2	59.9432	0.609	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3,6,6]	4:4:3:1:	4:4:4:3:	4:4:3:4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6,6]-4:C[6a]-3:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:C-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H)	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]C)(C[5,6,6]C[5,6,6]C[6]2)(C[6a]C[6a]2)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]O)(CH3)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H){1|O<1>,2|C<4>,4|C<3>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6,6]C[5,6,6]C[6]2)(C[6a]C[6a]2){2|C<4>,2|O<1>,4|C<3>,4|H<1>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	59.6087	0.000	1	59.6087	0.000	1	59.6087	0.000	1	59.6087	0.000	1	59.9432	0.609	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3,6,6]	4:4:4:1:	4:4:4:3:	4:4:4:3:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C[6a]-3:	C[3,5,6]-4:C[3,5,6]-4:C[4,6,6]-4:C-3:	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[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[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){1|C<4>,3|C<3>,4|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[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>}	61.2019	0.000	1	61.2019	0.000	1	61.2019	0.000	1	61.2019	0.000	1	59.9432	0.609	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3,6,6]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3: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]CH)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6a]H)(CH3)	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]C)(H)	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]CH)(H){1|H<1>,2|C<3>,2|C<4>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6a]H)(CH3){1|H<1>,3|C<3>,3|C<4>}	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]C)(H){1|C<3>,2|C<4>,3|H<1>}	60.3016	0.000	1	60.3016	0.000	1	60.3016	0.000	1	60.3016	0.000	1	59.9432	0.609	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3,6,6]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-4: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[5,3x6]HH)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3)	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[3x6]HH)(H)	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[5,3x6]HH)(H){2|C<4>,4|H<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[5,3x6]HH)(CH3){2|C<4>,4|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[3x6]HH)(H){2|C<4>,5|H<1>}	59.4768	0.000	1	59.4768	0.000	1	59.4768	0.000	1	59.4768	0.000	1	59.9432	0.609	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3,6,6]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-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[6a]H)(CH3)	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]CH)(H)	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]C)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6a]H)(CH3){1|H<1>,3|C<3>,3|C<4>}	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]CH)(H){1|H<1>,2|C<3>,2|C<4>}	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]C)(H){1|C<3>,2|C<4>,3|H<1>}	60.7568	0.000	1	60.7568	0.000	1	60.7568	0.000	1	60.7568	0.000	1	59.9432	0.609	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3,6,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-4:H-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[5,3x6]HH)(CH3)	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[5,3x6]HH)(H)	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[3x6]HH)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3){2|C<4>,4|H<1>}	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[5,3x6]HH)(H){2|C<4>,4|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[3x6]HH)(H){2|C<4>,5|H<1>}	59.9783	0.000	1	59.9783	0.000	1	59.9783	0.000	1	59.9783	0.000	1	59.9432	0.609	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3,6]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,5,6]-4:C[5,5,6]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:N[6]-3:N[6]-3:	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)	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)	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){1|C<4>,4|C<3>,5|H<1>}	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>}	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>}	59.6460	1.147	4	59.6460	1.316	4	59.6460	1.316	4	59.6460	1.316	4	59.6460	1.316	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:3:4:3:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[5,6]-3:C[3]-4:C[5]-3:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5])(C[3]C[3,5,6]HH)(C[5]O[5]O)	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5])(C[3]C[3,5,6]HH)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	58.8353	0.126	2	58.8353	0.016	2	58.8353	0.016	2	58.8353	0.016	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:H-1: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]HH)(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]HH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	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]HH)(H){1|C<3>,1|C<4>,4|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]HH)(H){1|C<3>,1|C<4>,4|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{2|H<1>,3|C<4>}	59.8451	0.303	2	59.7320	0.048	4	59.7320	0.048	4	59.6688	0.427	10	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:H-1: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]HH)(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]HH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	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]HH)(H){1|C<4>,2|C<3>,3|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]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{2|H<1>,3|C<4>}	59.6189	0.021	2	59.7320	0.048	4	59.7320	0.048	4	59.6688	0.427	10	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3x5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|H<1>,4|C<4>}	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|H<1>,1|O<1>,3|C<4>}	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	59.6820	1.338	2	59.6820	1.790	2	59.6820	1.790	2	59.6688	0.427	10	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3x5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|H<1>,1|O<1>,3|C<4>}	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|H<1>,4|C<4>}	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	59.2952	1.227	2	59.2952	1.505	2	59.2952	1.505	2	59.6688	0.427	10	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(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]HH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(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]HH)(H){1|C<4>,2|C<3>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	59.9426	0.000	1	59.9426	0.000	1	59.9029	0.003	2	59.6688	0.427	10	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	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]HH)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	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]HH)(H){1|C<4>,2|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|H<1>,2|C<3>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	59.8631	0.000	1	59.8631	0.000	1	59.9029	0.003	2	59.6688	0.427	10	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:Cl-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:O-2:H-1:	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)	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)	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){5|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>}	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>}	59.5579	0.000	1	59.5579	0.000	1	59.5579	0.000	1	60.2381	0.250	4	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:Cl-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:S-2:H-1:	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)	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)	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){5|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>}	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>}	60.5827	0.000	1	60.5827	0.000	1	60.5827	0.000	1	60.2381	0.250	4	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:Cl-1:	C[3,5,6]-4:C[3,5,6]-4:O-2:H-1:	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)	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)	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){5|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>}	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>}	60.6433	0.000	1	60.6433	0.000	1	60.6433	0.000	1	60.2381	0.250	4	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:Cl-1:	C[3,5,6]-4:C[3,5,6]-4:S-2:H-1:	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)	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)	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){5|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>}	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>}	60.1684	0.000	1	60.1684	0.000	1	60.1684	0.000	1	60.2381	0.250	4	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C-3: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)	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[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){1|C<3>,4|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[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>}	60.6899	0.361	2	60.6899	0.130	2	60.6899	0.130	2	60.3947	0.182	6	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C-3: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)	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[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){1|H<1>,3|C<3>}	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[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>}	60.4771	0.417	2	60.4771	0.174	2	60.4771	0.174	2	60.3947	0.182	6	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[6a]-3:H-1:	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H)	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[6a]C[6a]2)(H)	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H){1|C<4>,3|C<3>,4|H<1>}	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H){1|C<4>,3|C<3>,4|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,4|H<1>}	60.0170	0.363	2	60.0170	0.132	2	60.0170	0.132	2	60.3947	0.182	6	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[3,5]-4: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]C[3,5]H)(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]C[3,5]H)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(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]C[3,5]H)(H){4|C<4>,5|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]C[3,5]H)(H){4|C<4>,5|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H){1|C<3>,5|C<4>,6|H<1>}	59.8244	0.524	2	59.8244	0.274	2	59.8244	0.274	2	59.8244	0.274	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:3:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C-4:C-3:	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[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[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){1|C<3>,1|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[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>}	60.2612	1.242	2	60.2612	1.543	2	60.2612	1.543	2	60.2612	1.543	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:C-4:	C[3,5,6]-4:C[3,5,6]-4:S-4:H-1:	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]C)(C[3]C[3,5,6]HS)(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)(CCHH)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(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]C)(C[3]C[3,5,6]HS)(H){5|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)(CCHH){5|C<3>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(H){1|O<2>,4|C<3>}	60.2488	0.000	1	60.2488	0.000	1	60.2488	0.000	1	60.2488	0.000	1	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:3:	4:4:4:3:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3,5,6]-4:Cl-1:Cl-1:	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5]HH)(C[6]C[6]H)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5]HH)(C[6]C[6]H)	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(Cl)2	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,1|C<4>,5|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,1|O<2>,5|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(Cl)2{1|C<4>,2|C<3>,6|H<1>}	59.2064	0.000	1	59.4444	0.113	2	59.4444	0.113	2	59.4444	0.113	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:3:	4:4:4:3:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3,5,6]-4:Cl-1:Cl-1:	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5]HH)(C[6]C[6]H)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5]HH)(C[6]C[6]H)	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(Cl)2	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,1|O<2>,5|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,1|C<4>,5|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(Cl)2{1|C<4>,2|C<3>,6|H<1>}	59.6824	0.000	1	59.4444	0.113	2	59.4444	0.113	2	59.4444	0.113	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:3:	4:4:4:3:	4:4:3:1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3,5,6]-4:C-3:F-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)	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[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){1|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[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>}	58.4457	0.177	2	58.4457	0.031	2	58.4457	0.031	2	58.4457	0.031	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:3:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[6,6]-4:C[3]-4:C[5]-4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6](C[3,5,6]C[6,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5]2H)(C[6]C[6]H)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,5,6]HH)(C[5]C[5]HH)	C[3](C[3,5,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5,6]C[6,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5]2H)(C[6]C[6]H){2|C<3>,3|C<4>,6|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,5,6]HH)(C[5]C[5]HH){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	C[3](C[3,5,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{2|C<3>,4|C<4>,4|H<1>}	59.2393	0.000	1	59.2393	0.000	1	59.2393	0.000	1	59.2920	0.006	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:3:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[5,6]-4:C[3]-4:C[5]-3:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]HH)(C[5]O[5]O)	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]HH)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{1|C<3>,1|O<1>,2|O<2>,3|C<4>,3|H<1>}	59.3447	0.000	1	59.3447	0.000	1	59.3447	0.000	1	59.2920	0.006	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:3:	4:4:4:4:	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[3,5,6]-4:C-3: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)(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[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){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[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>}	60.6583	0.812	2	60.6583	0.659	2	60.7858	0.173	6	60.7858	0.173	6	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:3:	4:4:4:4:	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[3,5,6]-4:C-3: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)(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[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){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[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>}	60.8058	0.193	2	60.8058	0.037	2	60.7858	0.173	6	60.7858	0.173	6	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:3:	4:4:4:4:	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[3,5,6]-4:C-3: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)(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[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){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[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){2|O<2>,3|C<3>}	60.8932	0.332	2	60.8932	0.111	2	60.7858	0.173	6	60.7858	0.173	6	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:4:	4:3:4:3:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[5,6]-3:C[3]-4:C[5]-3:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5])(C[3]C[3,5,6]HH)(C[5]O[5]O)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5])(C[3]C[3,5,6]HH)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	60.7257	0.045	2	60.7257	0.002	2	60.7257	0.002	2	60.7257	0.002	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:C-4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:S-4:H-1:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(CCHH)	C[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]C)(C[3]C[3,5,6]HS)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(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)(CCHH){5|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]C)(C[3]C[3,5,6]HS)(H){5|C<3>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(H){1|O<2>,4|C<3>}	60.0920	0.000	1	60.0920	0.000	1	60.0920	0.000	1	60.0920	0.000	1	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[5,6]-4:C[3]-4:C[5]-3:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]HH)(C[5]O[5]O)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]HH)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{1|C<3>,1|O<1>,2|O<2>,3|C<4>,3|H<1>}	59.9570	0.000	1	59.9570	0.000	1	59.9570	0.000	1	60.2484	0.170	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[3,5,6]-4:C[6,6]-4:C[3]-4:C[5]-4:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,5,6]HH)(C[5]C[5]HH)	C[3,5,6](C[3,5,6]C[6,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5]2H)(C[6]C[6]H)	C[3](C[3,5,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,5,6]HH)(C[5]C[5]HH){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	C[3,5,6](C[3,5,6]C[6,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5]2H)(C[6]C[6]H){2|C<3>,3|C<4>,6|H<1>}	C[3](C[3,5,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{2|C<3>,4|C<4>,4|H<1>}	60.5397	0.000	1	60.5397	0.000	1	60.5397	0.000	1	60.2484	0.170	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:4:	4:4:4:3:	4:4:3:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	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](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[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[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[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>}	60.3571	0.000	1	60.3571	0.000	1	60.1692	0.192	5	60.1692	0.192	5	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:4:	4:4:4:3:	4:4:3:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	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](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[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[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[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>}	60.2764	0.688	2	60.2764	0.473	2	60.1692	0.192	5	60.1692	0.192	5	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:4:	4:4:4:3:	4:4:3:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	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](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[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[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[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>}	59.9680	0.395	2	59.9680	0.156	2	60.1692	0.192	5	60.1692	0.192	5	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[5,6]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3,5,6]-4:Cl-1:Cl-1:	C[3,5,6](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5,6]HH)(C[6]C[3,6]HH)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[6]H)(C[3]C[3,5,6]Cl2)(C[6]C[3,6]HH)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6])(Cl)2	C[3,5,6](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5,6]HH)(C[6]C[3,6]HH){4|C<4>,5|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[6]H)(C[3]C[3,5,6]Cl2)(C[6]C[3,6]HH){1|O<2>,4|C<4>,7|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6])(Cl)2{4|C<4>,7|H<1>}	59.6922	0.000	1	59.6922	0.000	1	59.6922	0.000	1	59.3882	0.185	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[5,6]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,5,6]-4:Cl-1:Cl-1:	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[6]H)(C[3]C[3,5,6]Cl2)(C[6]C[3,6]HH)	C[3,5,6](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5,6]HH)(C[6]C[3,6]HH)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6])(Cl)2	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[6]H)(C[3]C[3,5,6]Cl2)(C[6]C[3,6]HH){1|O<2>,4|C<4>,7|H<1>}	C[3,5,6](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5,6]HH)(C[6]C[3,6]HH){4|C<4>,5|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6])(Cl)2{4|C<4>,7|H<1>}	59.0843	0.000	1	59.0843	0.000	1	59.0843	0.000	1	59.3882	0.185	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:3:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3,5,6]-4:C[3,5,6]-4:C-3: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)	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[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){1|C<3>,4|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[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>}	59.7025	0.000	1	59.7025	0.000	1	60.4455	1.104	2	60.4455	1.104	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:3:1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3,5,6]-4:C[3,5,6]-4:C-3: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)	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[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){1|C<3>,4|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[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>}	61.1886	0.000	1	61.1886	0.000	1	60.4455	1.104	2	60.4455	1.104	2	59.9949	0.547	53	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3,6]	4:3:4:4:	4:4:3:1:	4:4:3:3:	C[3,6]-4:C[5,6a]-3:C[3,5]-4:C[6]-4:	C[3,5,6]-4:C[3,6]-4:N[5]-3:H-1:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]N[5]H)(C[6]C[6]HH)	C[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6a]C[6])(N[5]C[5,6a]C)(H)	C[3,6](C[3,5,6]C[5,6a]C[3,5]C[6])(C[3,5]C[3,5,6]N[5]H)(C[6a]C[6a]2)(C[6]O[6]O)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]N[5]H)(C[6]C[6]HH){1|O<1>,1|O<2>,3|H<1>,5|C<3>}	C[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6a]C[6])(N[5]C[5,6a]C)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[3,6](C[3,5,6]C[5,6a]C[3,5]C[6])(C[3,5]C[3,5,6]N[5]H)(C[6a]C[6a]2)(C[6]O[6]O){1|C<4>,4|H<1>,5|C<3>}	60.5866	0.440	2	60.5866	0.193	2	60.5866	0.193	2	60.5866	0.193	2	60.7011	1.028	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3,6]	4:4:3:3:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3,6]-4:C[5]-3:C[6]-3:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-4:	C[3,5,6]-4:C[3,5]-4:C[6]-4: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]P[5]C)(C[6]O[6]O)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]P[5]HH)(CH3)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]B[6]HH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]P[5]C)(C[6]O[6]O){1|B<4>,2|C<4>,4|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]P[5]HH)(CH3){1|B<4>,1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]B[6]HH)(H){1|P<4>,2|H<1>,2|O<2>,3|C<3>}	58.8618	0.000	1	58.8618	0.000	1	58.8618	0.000	1	58.8618	0.000	1	60.7011	1.028	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3,6]	4:4:3:4:	4:4:3:4:	4:4:4:1:	C[3,5]-4:C[3,6]-4:N[5]-3:C[6]-4:	C[3,5,6]-4:C[3,6]-4:C[5,6a]-3:C-4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6](C[3,5]C[5,6a]C[3,6]C)(C[3,6]C[3,5]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)	C[3,5](C[3,5,6]C[3,6]C[6]N[5])(C[3,6]C[3,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CCHH)	C[3,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5,6a]C)(C[6]C[5,6]HH)(H)	C[3,5,6](C[3,5]C[5,6a]C[3,6]C)(C[3,6]C[3,5]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[3,5](C[3,5,6]C[3,6]C[6]N[5])(C[3,6]C[3,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CCHH){2|C<4>,3|C<3>,5|H<1>}	C[3,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5,6a]C)(C[6]C[5,6]HH)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	60.2221	0.000	1	60.2221	0.000	1	60.2221	0.000	1	60.2221	0.000	1	60.7011	1.028	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3,6]	4:4:4:1:	4:4:2:1:	4:4:3:1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:O[5]-2:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(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)(O[5]C[5])(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(H){1|C<3>,1|C<4>,1|O<1>,2|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)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|H<1>,2|C<4>}	60.2465	0.000	1	60.2465	0.000	1	60.2465	0.000	1	60.2465	0.000	1	60.7011	1.028	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3,6]	4:4:4:1:	4:4:3:4:	4:4:3:1:	C[3,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	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[3,5,6](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)	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)	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>}	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>}	62.4275	0.280	2	62.4275	0.078	2	62.4275	0.078	2	62.4275	0.078	2	60.7011	1.028	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3,6]	4:4:4:1:	4:4:4:3:	4:4:3:1:	C[5,6]-4:C[3,5]-4:C[3,6]-4:H-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[3,5,6](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[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[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[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>}	61.5236	0.000	1	61.5236	0.000	1	61.5236	0.000	1	61.5236	0.000	1	60.7011	1.028	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3,6]	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-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[3,5,6](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[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[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[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>}	60.3575	0.000	1	60.3575	0.000	1	60.3575	0.000	1	60.3575	0.000	1	60.7011	1.028	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3,6]	4:4:4:3:	4:4:4:1:	4:4:3:3:	C[3,6]-4:C[3,5]-4:C[5]-4:C[6]-3:	C[3,6]-4:C[3,5,6]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]H)	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[5]C[5]HH)(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]O[6]O)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]H){1|O<1>,1|O<2>,3|C<3>,4|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[5]C[5]HH)(H){1|O<1>,1|O<2>,3|C<3>,5|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]O[6]O){1|C<4>,3|C<3>,7|H<1>}	60.3332	0.000	1	60.3332	0.000	1	60.3332	0.000	1	60.3332	0.000	1	60.7011	1.028	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3,6]	4:4:4:4:	4:4:2:1:	4:4:3:1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:C[3,6]-4:O[5]-2:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(CH3)	C[3,5](C[3,5,6]C[3,6]C[5,6]C)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5,6]C)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	60.6852	0.000	1	60.6852	0.000	1	60.6852	0.000	1	60.6852	0.000	1	60.7011	1.028	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5,6]C[5]C[6]O[6])(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5,6]H)(C[6]C[6]CH)(H)	C[3,5,6](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<2>,3|C<4>,5|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5,6]C[5]C[6]O[6])(H){1|C<3>,5|C<4>,8|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5,6]H)(C[6]C[6]CH)(H){1|O<2>,4|C<4>,5|H<1>}	60.1549	0.000	1	60.1549	0.000	1	60.1549	0.000	1	60.1549	0.000	1	60.7011	1.028	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3]	3:4:4:4:	4:4:3:3:	4:4:1:1:	C[6,6a]-3:C[3,5]-4:C[5,6]-4:C[3]-4:	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[3,5,6](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[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[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[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>}	59.0327	0.000	1	59.0327	0.000	1	59.0327	0.000	1	59.0327	0.000	1	59.3745	0.263	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3]	4:4:4:3:	4:3:4:3:	4:4:1:1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[5,6a]-3:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6](C[3,5]C[5,6a]C[6a]C[3])(C[5,6]C[5,6a]N[6]H)(C[3]C[3,5]HH)(C[6]C[6]H)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5,6]C[5,6a]C[6a])(C[3,5,6]C[3,5]C[5,6]C[6])(H)2	C[3,5,6](C[3,5]C[5,6a]C[6a]C[3])(C[5,6]C[5,6a]N[6]H)(C[3]C[3,5]HH)(C[6]C[6]H){1|C<4>,1|H<1>,5|C<3>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5,6]HH)(C[6a]C[6a]2){1|N<3>,5|C<3>,5|H<1>}	C[3](C[3,5]C[3,5,6]C[5,6a]C[6a])(C[3,5,6]C[3,5]C[5,6]C[6])(H)2{1|N<3>,2|H<1>,5|C<3>}	59.7565	0.000	1	59.7565	0.000	1	59.7565	0.000	1	59.7565	0.000	1	59.3745	0.263	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3]	4:4:4:3:	4:4:3:3:	4:4:1:1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-3:C[6]-3:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6](C[3,5]C[3]C[5]C[6])(C[5,6]C[5]C[6]H)(C[3]C[3,5]HH)(C[6]C[6]O)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]O)(C[6]C[6]2)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5]C[3]C[5]C[6])(C[5,6]C[5]C[6]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|O<1>,3|C<3>,5|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]O)(C[6]C[6]2){1|C<4>,1|O<1>,3|C<3>,5|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]C[6])(H)2{1|H<1>,2|C<4>,2|O<1>,3|C<3>}	59.6148	0.000	1	59.6148	0.000	1	59.6148	0.000	1	59.6148	0.000	1	59.3745	0.263	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[5,5]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6](C[5,5,6]C[3x5]C[5,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[6]O[6]O)	C[3,5](C[3,5,6]C[5,5,6]C[3]C[6])(C[5,5]C[3x5]C[5]H)(C[3]C[3,5,6]HH)(H)	C[3](C[3,5,6]C[5,5,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5,5]H)(H)2	C[3,5,6](C[5,5,6]C[3x5]C[5,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[6]O[6]O){1|C<3>,3|C<4>,3|H<1>}	C[3,5](C[3,5,6]C[5,5,6]C[3]C[6])(C[5,5]C[3x5]C[5]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3](C[3,5,6]C[5,5,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5,5]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	59.1386	0.000	1	59.1386	0.000	1	59.1386	0.000	1	59.0765	0.108	9	59.3745	0.263	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[5,6,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6](C[5,6,6]C[5,6]N[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H)	C[3,5](C[3,5,6]C[5,6,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5,6]HO)(H)	C[3](C[3,5,6]C[5,6,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5,6](C[5,6,6]C[5,6]N[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H){1|O<2>,3|C<4>,3|H<1>}	C[3,5](C[3,5,6]C[5,6,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5,6]HO)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[3](C[3,5,6]C[5,6,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	58.8965	0.000	1	58.8965	0.000	1	58.8965	0.000	1	59.0765	0.108	9	59.3745	0.263	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6](C[5,6]C[5,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(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)(H)2	C[3,5,6](C[5,6]C[5,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|I<1>,2|C<4>,6|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>,3|C<4>}	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|O<1>,2|H<1>,4|C<4>}	58.5212	0.000	1	58.5212	0.000	1	59.0934	0.137	7	59.0765	0.108	9	59.3745	0.263	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(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)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H){2|C<4>,6|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,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)(H)2{1|C<3>,3|C<4>,3|H<1>}	59.2914	0.176	5	59.2914	0.031	5	59.0934	0.137	7	59.0765	0.108	9	59.3745	0.263	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(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)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){2|C<4>,7|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>,3|C<4>}	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|O<1>,2|H<1>,4|C<4>}	58.6752	0.000	1	58.6752	0.000	1	59.0934	0.137	7	59.0765	0.108	9	59.3745	0.263	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[5]C[6]C)(C[3]C[3,5]HH)(C[6]C[6]HH)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(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)(H)2	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[5]C[6]C)(C[3]C[3,5]HH)(C[6]C[6]HH){1|C<4>,1|O<1>,6|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,4|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)(H)2{1|C<3>,3|C<4>,4|H<1>}	59.8522	0.000	1	59.8522	0.000	1	59.8522	0.000	1	59.4760	0.197	10	59.3745	0.263	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(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)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,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)(H)2{1|O<2>,3|H<1>,4|C<4>}	59.8450	0.070	3	59.4342	0.202	9	59.4342	0.202	9	59.4760	0.197	10	59.3745	0.263	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(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)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO){2|C<4>,7|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,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)(H)2{1|O<2>,3|H<1>,4|C<4>}	59.2287	0.412	6	59.4342	0.202	9	59.4342	0.202	9	59.4760	0.197	10	59.3745	0.263	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,5]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3]-4:C[5]-4:C-4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6]C[6]HH)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(CCCH)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,6|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(CCCH){1|C<3>,2|C<4>,4|H<1>}	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C)(H)2{1|C<3>,3|C<4>,4|H<1>}	60.7612	0.000	1	60.7612	0.000	1	60.7612	0.000	1	60.7612	0.000	1	59.3745	0.263	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6,6]	C[3,5,6]	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[5a,6,6]-3:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:H-1:	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H)	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H)	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H){2|C<4>,3|C<3>,3|H<1>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H){1|H<1>,2|C<4>,4|C<3>}	60.8023	0.000	1	60.8023	0.000	1	60.8023	0.000	1	60.6071	0.076	2	60.6630	0.319	14	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6,6]	C[3,5,6]	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[5a,6,6]-3:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6,6]-4:H-1:	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H)	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H)	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H){1|H<1>,2|C<4>,4|C<3>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H){2|C<4>,3|C<3>,3|H<1>}	60.4119	0.000	1	60.4119	0.000	1	60.4119	0.000	1	60.6071	0.076	2	60.6630	0.319	14	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6,6]	C[3,5,6]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6,6a]-3:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C-4:	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]C)(C[5,6]C[5,6,6]N[5]H)(H)	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[6,6,6a]C[6,6,6a]C[6a])(H)	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(CH3)	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]C)(C[5,6]C[5,6,6]N[5]H)(H){2|C<3>,2|C<4>,3|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[6,6,6a]C[6,6,6a]C[6a])(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(CH3){1|N<3>,2|C<3>,2|H<1>}	60.4603	0.000	1	60.4603	0.000	1	60.4603	0.000	1	60.4603	0.000	1	60.6630	0.319	14	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6,6]	C[3,5,6]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-4:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	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[5,3x6]HH)(H)	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[3x6]HH)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3)	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[5,3x6]HH)(H){2|C<4>,4|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[3x6]HH)(H){1|O<2>,2|C<4>,4|H<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[5,3x6]HH)(CH3){2|C<4>,4|H<1>}	59.5465	0.000	1	59.5465	0.000	1	59.5465	0.000	1	59.5465	0.000	1	60.6630	0.319	14	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6,6]	C[3,5,6]	4:4:4:1:	4:4:4:3:	4:4:4:3:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-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[3,5,6](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[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[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[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>}	61.4306	0.397	2	61.4306	0.158	2	61.4306	0.158	2	61.4306	0.158	2	60.6630	0.319	14	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6,6]	C[3,5,6]	4:4:4:3:	4:4:3:1:	4:4:3:1:	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[3,6,6]-4:C[5,6]-3:H-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[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[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[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>}	59.8947	0.000	1	59.8947	0.000	1	60.2352	0.232	2	60.2352	0.232	2	60.6630	0.319	14	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6,6]	C[3,5,6]	4:4:4:3:	4:4:3:1:	4:4:3:1:	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[3,6,6]-4:C[5,6]-3:H-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[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[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[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>}	60.5757	0.000	1	60.5757	0.000	1	60.2352	0.232	2	60.2352	0.232	2	60.6630	0.319	14	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6,6]	C[3,5,6]	4:4:4:3:	4:4:3:4:	4:4:3:1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6,6]-4:C[6a]-3:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:C-4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-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]C)(C[5,6,6]C[5,6,6]C[6]2)(C[6a]C[6a]2)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]O)(CH3)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H)	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]C)(C[5,6,6]C[5,6,6]C[6]2)(C[6a]C[6a]2){2|C<4>,2|O<1>,4|C<3>,4|H<1>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H){1|O<1>,2|C<4>,4|C<3>}	61.5020	0.000	1	61.5020	0.000	1	61.5020	0.000	1	61.5020	0.000	1	60.6630	0.319	14	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6,6]	C[3,5,6]	4:4:4:3:	4:4:4:3:	4:4:4:1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C[6a]-3:	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[3,5,6](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[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[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[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>}	60.5758	0.000	1	60.5758	0.000	1	60.5758	0.000	1	60.6914	0.012	3	60.6630	0.319	14	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6,6]	C[3,5,6]	4:4:4:3:	4:4:4:3:	4:4:4:1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C[6a]-3:	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[3,5,6](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[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[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[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>}	60.7492	0.068	2	60.7492	0.005	2	60.7492	0.005	2	60.6914	0.012	3	60.6630	0.319	14	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6,6]	C[3,5,6]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6,6a]-3:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:H-1:	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(CH3)	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[6,6,6a]C[6,6,6a]C[6a])(H)	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]C)(C[5,6]C[5,6,6]N[5]H)(H)	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(CH3){1|N<3>,2|C<3>,2|H<1>}	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[6,6,6a]C[6,6,6a]C[6a])(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]C)(C[5,6]C[5,6,6]N[5]H)(H){2|C<3>,2|C<4>,3|H<1>}	60.7922	0.000	1	60.7922	0.000	1	60.7922	0.000	1	60.7922	0.000	1	60.6630	0.319	14	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6,6]	C[3,5,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-4:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-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[5,3x6]HH)(CH3)	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[3x6]HH)(H)	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[5,3x6]HH)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3){2|C<4>,4|H<1>}	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[3x6]HH)(H){1|O<2>,2|C<4>,4|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[5,3x6]HH)(H){2|C<4>,4|H<1>}	60.3611	0.000	1	60.3611	0.000	1	60.3611	0.000	1	60.3611	0.000	1	60.6630	0.319	14	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:1:	4:4:2:1:	4:4:3:1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:O[6]-2:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(O[6]C[6,6])(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(O[6]C[6,6])(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H){1|H<1>,2|C<4>}	60.2580	0.000	1	60.2580	0.000	1	60.2580	0.000	1	60.2580	0.000	1	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:3:3:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3: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)	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[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){1|C<3>,1|H<1>,2|O<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]O)(H){1|Br<1>,1|C<3>,1|C<4>,1|O<1>,1|O<2>}	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>}	61.8094	0.000	1	61.8094	0.000	1	61.8094	0.000	1	61.8094	0.000	1	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[5,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(H)	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(H)	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H)	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H){1|O<2>,2|H<1>,3|C<4>}	60.2998	0.102	2	60.2998	0.010	2	60.2998	0.010	2	60.2998	0.010	2	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3: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]N[5]H)(H)	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[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){1|N<2>,2|C<4>,4|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[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>}	60.4107	0.049	2	60.4107	0.002	2	60.4107	0.002	2	60.4107	0.002	2	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:3:4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]C)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]HH)(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]C[5]O)(SC[6a]OO)	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]C)(H){1|C<3>,1|O<1>,5|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]S)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	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]C[5]O)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	61.1820	0.794	2	61.1820	0.630	2	61.1820	0.630	2	61.1820	0.630	2	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:2:	4:4:4:1:	4:4:3:1:	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[3,6]-4:C[5]-3:H-1:	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)	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)	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>}	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>}	62.7589	0.000	1	62.7589	0.000	1	62.7589	0.000	1	62.7589	0.000	1	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:3:	4:4:3:1:	4:4:4:4:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-4:	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]C)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HN)(CCHH)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HN)(CCHH){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	58.9043	0.000	1	58.9043	0.000	1	58.9043	0.000	1	58.9043	0.000	1	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:3:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]C)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CC)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HO)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]C){1|O<2>,3|C<4>,4|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CC)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HO)(H){1|C<3>,4|C<4>,4|H<1>}	59.2839	0.000	1	59.2839	0.000	1	59.2839	0.000	1	59.2839	0.000	1	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:3:	4:4:4:1:	4:4:4:3:	C[3,5]-4:C[3,6]-4:C[5,6]-4:C[6a]-3:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4: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]N[5]H)(C[6a]C[6a]2)	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[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){1|C<4>,1|S<4>,3|C<3>,7|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[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>}	60.8940	0.000	1	60.8940	0.000	1	60.8940	0.000	1	60.8940	0.000	1	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:4:	4:4:3:3:	4:4:3:1:	C[3,6]-4:C[3,5]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]H)	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[5]C[5]O)(H)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<1>,2|C<3>,2|C<4>,7|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[5]C[5]O)(H){2|C<4>,3|C<3>,6|H<1>}	61.6101	0.000	1	61.6101	0.000	1	61.6101	0.000	1	61.6101	0.000	1	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:4:	4:4:3:3:	4:4:4:1:	C[3,6]-4:C[3,5]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,5]C[3,6]H)(C[5]C[3,5]HH)(C[6]C[6]HH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[3,5]H)(C[6a]C[6a]2)(C[6]C[6]H)	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)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,5]C[3,6]H)(C[5]C[3,5]HH)(C[6]C[6]HH){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[3,5]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<3>,3|C<4>,7|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>}	60.6070	0.198	2	60.6070	0.039	2	60.6070	0.039	2	60.6070	0.039	2	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:3:4:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-4:	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]CH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){3|C<4>,4|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]CH)(H){1|C<3>,2|C<4>,6|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH){4|H<1>,5|C<4>}	60.2773	0.000	1	60.2773	0.000	1	60.2773	0.000	1	60.9981	0.404	3	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:3:4:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]CH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<1>,2|C<4>,5|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]CH)(H){1|O<1>,3|C<4>,5|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){4|C<4>,6|H<1>}	61.3585	0.168	2	61.3585	0.028	2	61.3585	0.028	2	60.9981	0.404	3	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]CO)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<2>,3|C<4>,5|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H){1|O<2>,4|C<4>,5|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]CO)(H){4|C<4>,6|H<1>}	59.1859	0.297	4	59.1859	0.088	4	59.1859	0.088	4	59.1859	0.088	4	60.4662	1.082	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3,6]	4:4:4:4:	4:4:2:2:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[5]-4:	C[3,5,6]-4:C[3,6]-4:O[6]-2:O[6]-2:	C[3,5,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,5,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]O[6]2)(C[5,6]C[5]C[6]H)(C[5]C[5]HO)	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(O[6]C[6])2	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]O[6]2)(C[6]C[6]CH)(H)	C[3,5,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]O[6]2)(C[5,6]C[5]C[6]H)(C[5]C[5]HO){1|C<2>,1|C<3>,2|C<4>,6|H<1>}	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(O[6]C[6])2{1|C<2>,1|O<2>,2|C<3>,3|C<4>,7|H<1>}	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]O[6]2)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	58.2925	0.663	2	58.2925	0.439	2	58.2925	0.439	2	58.2925	0.439	2	58.2925	0.439	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3]	3:4:4:3:	4:3:4:1:	4:4:3:1:	C[5,6a]-3:C[3,6]-4:C[3]-4:C[5,6]-3:	C[3,5,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[5,6]N[5]N[6])	C[3,6](C[3,5,6]C[5,6a]C[5,6]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,5,6]C[6a]H)(H)	C[3](C[3,5,6]C[5,6a]C[3,6]C[5,6])(C[3,6]C[3,5,6]C[6,6a]H)(C[6a]C[6a]2)(H)	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[5,6]N[5]N[6]){1|H<1>,1|S<4>,6|C<3>}	C[3,6](C[3,5,6]C[5,6a]C[5,6]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,5,6]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,6|C<3>}	C[3](C[3,5,6]C[5,6a]C[3,6]C[5,6])(C[3,6]C[3,5,6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,6|C<3>}	58.6806	0.000	1	58.6806	0.000	1	58.6806	0.000	1	58.6806	0.000	1	58.5664	0.214	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3]	3:4:4:3:	4:4:3:1:	4:4:4:4:	C[5,6,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[3,5,6]-4:C[3]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C-4:C-4:	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[5]N[5]O)	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[3]C[3,5,6]CC)(C[6]C[6]O)(H)	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H)(CH3)2	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>}	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[3]C[3,5,6]CC)(C[6]C[6]O)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H)(CH3)2{1|C<4>,1|N<3>,2|C<3>,2|O<1>}	58.7619	0.000	1	58.7619	0.000	1	58.7619	0.000	1	58.7619	0.000	1	58.5664	0.214	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3]	3:4:4:3:	4:4:4:1:	4:4:4:4:	C[5,6,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[3,5,6]-4:C[5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C-4:C-4:	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[5]N[5]O)	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]CC)(H)	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[5,6]H)(CH3)2	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[5]N[5]O){1|O<2>,2|C<3>,3|C<4>}	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]CC)(H){1|N<3>,1|O<1>,2|C<4>,2|O<2>,3|C<3>}	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[5,6]H)(CH3)2{1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	57.8911	0.000	1	57.8911	0.000	1	57.8911	0.000	1	57.8911	0.000	1	58.5664	0.214	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3,6]	C[3]	4:4:3:4:	4:4:3:4:	4:4:1:1:	C[3x5,6,6]-4:C[3,6]-4:C[5,6a]-3:C[3]-4:	C[3,5,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3,5,6]-4:C[3,6]-4:H-1:H-1:	C[3,5,6](C[3x5,6,6]C[5,6,6]N[5,5,6]O[5,5])(C[3,6]C[6a]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,6]HH)	C[3,6](C[3,5,6]C[3x5,6,6]C[5,6a]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH)	C[3](C[3,5,6]C[3x5,6,6]C[5,6a]C[3,6])(C[3,6]C[3,5,6]C[6a]C[6])(H)2	C[3,5,6](C[3x5,6,6]C[5,6,6]N[5,5,6]O[5,5])(C[3,6]C[6a]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,6]HH){3|C<4>,4|H<1>,5|C<3>}	C[3,6](C[3,5,6]C[3x5,6,6]C[5,6a]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<2>,4|C<3>,4|H<1>}	C[3](C[3,5,6]C[3x5,6,6]C[5,6a]C[3,6])(C[3,6]C[3,5,6]C[6a]C[6])(H)2{1|N<3>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	58.9319	0.000	1	58.9319	0.000	1	58.9319	0.000	1	58.9319	0.000	1	58.5664	0.214	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3]	C[3,5]	3:4:4:4:	4:4:4:3:	4:4:3:1:	C[5,6]-3:C[3,5]-4:C[3]-4:C[6]-4:	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[3,5,6](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[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[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[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>}	60.4434	0.000	1	60.4434	0.000	1	60.4434	0.000	1	60.4434	0.000	1	59.5532	1.585	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3]	C[3,5]	4:4:4:3:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[6]O[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]O[5]CC)(H)	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[6]O[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|C<3>,1|O<2>,2|C<4>,2|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)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]O[5]CC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	58.6631	0.000	1	58.6631	0.000	1	58.6631	0.000	1	58.6631	0.000	1	59.5532	1.585	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3]	C[3,6]	4:4:4:4:	4:4:1:1:	4:4:3:1:	C[3,6]-4:C[5,6]-4:C[3]-4:C[5]-4:	C[3,5,6]-4:C[3,6]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[6]-3:H-1:	C[3,5,6](C[3,6]C[3]C[6]H)(C[5,6]C[5]C[6]C)(C[3]C[3,6]HH)(C[5]C[5]HH)	C[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(H)2	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H)	C[3,5,6](C[3,6]C[3]C[6]H)(C[5,6]C[5]C[6]C)(C[3]C[3,6]HH)(C[5]C[5]HH){1|O<1>,2|C<4>,5|H<1>}	C[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(H)2{1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H){1|C<3>,3|C<4>,4|H<1>}	60.2869	0.000	1	60.2869	0.000	1	60.2869	0.000	1	60.2869	0.000	1	60.2869	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3]	C[3]	4:3:4:4:	4:4:3:2:	4:4:1:1:	C[5,5,6]-4:C[5,6]-3:C[3]-4:C[3]-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[3,5,6](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)	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	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>}	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>}	59.1567	0.000	1	59.1567	0.000	1	59.1567	0.000	1	59.1567	0.000	1	59.8378	0.327	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C[3]-4:C[3]-4:	C[3,5,6]-4:C[3]-4:Cl-1:H-1:	C[3,5,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(C[3]C[3]Cl2)(C[3]C[3]ClH)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]Cl2)(Cl)(H)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]ClH)(Cl)2	C[3,5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(C[3]C[3]Cl2)(C[3]C[3]ClH){1|C<3>,1|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]Cl2)(Cl)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]ClH)(Cl)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	59.5815	0.007	2	59.5815	0.000	2	59.5815	0.000	2	60.0080	0.243	4	59.8378	0.327	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C[3]-4:C[3]-4:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[3]C[3]HH)2	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[3]C[3]HH)2{1|C<3>,4|H<1>}	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	60.4490	0.000	1	60.4346	0.000	2	60.4346	0.000	2	60.0080	0.243	4	59.8378	0.327	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5,6]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C[3]-4:C[3]-4:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[3]C[3]HH)2	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[3]C[3]HH)2{1|C<4>,5|H<1>}	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	60.4201	0.000	1	60.4346	0.000	2	60.4346	0.000	2	60.0080	0.243	4	59.8378	0.327	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5,6]	C[3,5,5]	4:4:3:1:	4:4:4:4:	4:4:4:2:	C[3,5,5,6]-4:C[3,5,5]-4:C[5]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[3,5,5]-4:C[3,5]-4:	C[3,5,5,6]-4:C[3,5]-4:C[5,5]-4:O-2:	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)	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)	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){4|C<4>,4|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>}	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>}	57.8092	0.195	2	57.8092	0.038	2	57.8092	0.038	2	57.8092	0.038	2	57.8092	0.038	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5,6]	C[3,5,6]	4:4:3:1:	4:4:3:4:	4:4:3:4:	C[3,5,5,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[3,5,6]-4:C[3,5]-4:C[5,6a]-3:C[5,6]-4:	C[3,5,5,6]-4:C[3,5]-4:N[5]-3:C[6]-4:	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H)	C[3,5,5,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)	C[3,5,6](C[3,5,5,6]C[5,6a]C[3,5]C[5,6])(C[3,5]C[3,5,5,6]C[5]H)(N[5]C[5,6a]S)(C[6]C[6]HH)	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	C[3,5,5,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H){1|C<4>,1|O<1>,1|S<4>,3|C<3>,4|H<1>}	C[3,5,6](C[3,5,5,6]C[5,6a]C[3,5]C[5,6])(C[3,5]C[3,5,5,6]C[5]H)(N[5]C[5,6a]S)(C[6]C[6]HH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	59.4583	0.000	1	59.4583	0.000	1	59.4583	0.000	1	59.4583	0.000	1	59.4583	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:3:1:	4:3:4:4:	4:4:3:3:	C[3,5,5]-4:C[3,5]-4:N[5]-3:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-4:	C[3,5,5]-4:C[3,5]-4:C[6a]-3:C[5]-3:	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]C[6a]C[5])(N[5]C[5,6a]C)(H)	C[3,5,5](C[3,5]C[3,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]N[5]H)(C[5]O[5]HH)	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O)	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]C[6a]C[5])(N[5]C[5,6a]C)(H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[3,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]N[5]H)(C[5]O[5]HH){1|H<1>,1|O<1>,5|C<3>}	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O){4|H<1>,5|C<3>}	61.0636	0.130	2	61.0636	0.017	2	61.0636	0.017	2	61.0636	0.017	2	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:3:1:	4:4:3:4:	4:4:3:1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:N[5]-3:C[5]-4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]CH)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]CH){1|C<4>,1|O<1>,2|C<3>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	59.6493	0.000	1	59.6493	0.000	1	59.9870	0.086	3	59.9870	0.086	3	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:3:1:	4:4:3:4:	4:4:3:1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:N[5]-3:C[5]-4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]HH)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|N<3>,1|O<1>,1|S<4>,2|C<3>,3|H<1>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]HH){1|C<4>,1|O<1>,2|C<3>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	60.1558	0.000	2	60.1558	0.000	2	59.9870	0.086	3	59.9870	0.086	3	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:3:3:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-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]H)(C[5]C[5]H)(H)	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[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){1|C<4>,1|H<1>,2|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[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>}	59.0702	0.000	1	59.0702	0.000	1	59.0702	0.000	1	59.0702	0.000	1	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:3:1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-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](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[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[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[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>}	59.1059	0.000	1	59.1059	0.000	1	59.1059	0.000	1	58.9488	0.049	2	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-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](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[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[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[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>}	58.7917	0.000	1	58.7917	0.000	1	58.7917	0.000	1	58.9488	0.049	2	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:3:3:	C[3,5]-4:C[3,5,5]-4:C[5,6]-3:H-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](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[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[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[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>}	61.8312	0.000	1	61.8312	0.000	1	61.8312	0.000	1	61.8312	0.000	1	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:3:1:	4:4:4:4:	4:4:4:4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	C[3,5,5]-4:C[3,5]-4:C[5]-4: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]O)(H)	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(CCHH)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]CH)(CHHO)	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]O)(H){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]2H)(CCHH){1|C<3>,1|C<4>,1|O<1>,4|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]C[5]CH)(CHHO){1|C<4>,1|O<1>,3|H<1>}	58.5923	0.237	2	58.5923	0.056	2	58.5923	0.056	2	58.5923	0.056	2	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:3:3:	4:3:4:4:	4:4:3:1:	C[3,5,5]-4:C[3,5]-4:C[6a]-3:C[5]-3:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-4:	C[3,5,5]-4:C[3,5]-4:N[5]-3:H-1:	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O)	C[3,5,5](C[3,5]C[3,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]N[5]H)(C[5]O[5]HH)	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]C[6a]C[5])(N[5]C[5,6a]C)(H)	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O){4|H<1>,5|C<3>}	C[3,5,5](C[3,5]C[3,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]N[5]H)(C[5]O[5]HH){1|H<1>,1|O<1>,5|C<3>}	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]C[6a]C[5])(N[5]C[5,6a]C)(H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	58.6831	0.837	2	58.6831	0.701	2	58.6831	0.701	2	58.6831	0.701	2	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:3:3:	4:4:4:1:	4:4:3:1:	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:C[3,5,5]-4:C[5]-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]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[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[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[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>}	57.1431	0.000	1	57.1431	0.000	1	57.1431	0.000	1	57.1431	0.000	1	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:3:3:	4:4:4:1:	4:4:4:1:	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[3,5,5]-4:C[3,5]-4:C[5]-4: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]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[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[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[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>}	58.3411	0.000	1	58.3411	0.000	1	58.3411	0.000	1	58.3411	0.000	1	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:3:3:	4:4:4:3:	4:4:3:1:	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[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-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[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[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[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>}	57.1084	0.000	1	57.1084	0.000	1	57.1084	0.000	1	57.6256	0.535	2	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:3:3:	4:4:4:3:	4:4:3:1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C[6a]-3:	C[3,5]-4:P[5,5]-4:C[3,5]-4:C[6a]-3:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5](C[3,5,5]C[3,5]P[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C[6a])(P[5,5]C[5,6a]C[5]Se)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H)	C[3,5](C[3,5,5]C[3,5]P[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2){1|Se<1>,4|H<1>,7|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C[6a])(P[5,5]C[5,6a]C[5]Se)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H){1|Se<1>,7|C<3>}	58.1427	0.000	1	58.1427	0.000	1	58.1427	0.000	1	57.6256	0.535	2	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	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[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[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){1|N<2>,1|N<3>,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[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>}	60.3003	0.000	1	60.3003	0.000	1	60.3003	0.000	1	60.3003	0.000	1	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:4:1:	4:4:4:3:	4:4:3:3:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C[6]-3:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	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[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[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){1|C<3>,1|C<4>,1|O<1>,1|O<2>,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[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>}	60.5367	0.179	4	60.5367	0.032	4	60.5367	0.032	4	60.5367	0.032	4	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3,5]	4:4:4:4:	4:4:4:4:	4:4:3:1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	C[3,5,5]-4:C[3,5]-4:C[5]-3: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]C[5]CH)(CHHO)	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(CCHH)	C[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]O)(H)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]CH)(CHHO){1|C<4>,1|O<1>,3|H<1>}	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(CCHH){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[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]O)(H){1|C<3>,2|C<4>,3|H<1>}	60.0105	0.205	2	60.0105	0.042	2	60.0105	0.042	2	60.0105	0.042	2	59.5267	1.559	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3]	4:4:3:1:	4:4:4:4:	4:4:1:1:	C[3,5,5]-4:C[3]-4:C[5]-3:H-1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H)	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)	C[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|N<3>,1|O<1>,2|C<4>,3|H<1>}	57.8424	0.000	1	57.8424	0.000	1	57.8424	0.000	1	57.8424	0.000	1	58.7220	0.509	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5,5]-4:C[3]-4:C[5]-4:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[5]-3:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	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]CC)(H)	C[3,5,5](C[5,5]C[5,6]C[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CC)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[3,5,5](C[5,5]C[5,6]C[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5,6]O){3|H<1>,4|C<4>}	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|C<3>,1|H<1>,1|O<2>,4|C<4>}	59.6633	0.000	1	59.6633	0.000	1	59.6633	0.000	1	59.6633	0.000	1	58.7220	0.509	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,5,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5,5]-4:C[5]-4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	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)(H)	C[3,5,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]N[5]CC)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(H){1|N<3>,3|C<4>,3|H<1>}	C[3,5,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]N[5]CC){1|C<3>,6|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]H)(H)2{1|N<3>,3|H<1>,4|C<4>}	58.7149	0.000	1	58.7149	0.000	1	58.7149	0.000	1	58.7149	0.000	1	58.7220	0.509	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,5,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3]-4:C[5,5]-4:C[5]-4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CH)(CHHO)	C[3,5,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]C[5]HO)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]C)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CH)(CHHO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[3,5,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]C[5]HO){1|C<4>,2|C<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]C)(H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	59.1267	0.000	1	59.1267	0.000	1	59.1267	0.000	1	58.6946	0.373	2	58.7220	0.509	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,5]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	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[3,5,5]-4:C[3,5]-4:H-1:H-1:	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)	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	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>}	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>}	58.2625	0.000	1	58.2625	0.000	1	58.2625	0.000	1	58.6946	0.373	2	58.7220	0.509	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:4:	3:3:4:4:	3:3:4:4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[5,6a]-3:C[5]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5]-4:C[3,5,6,6]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5]-4:C[3,5,6,6]-4:	C[3,5](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5]C[3,5,6,6]C[5,6a]C[5])(C[3,5,6,6]C[5,6,6a]2C[3,5])	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5]C[3,5,6,6]C[5,6a]C[5])(C[3,5,6,6]C[5,6,6a]2C[3,5])	C[3,5](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH){10|C<3>,3|H<1>}	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5]C[3,5,6,6]C[5,6a]C[5])(C[3,5,6,6]C[5,6,6a]2C[3,5]){10|C<3>,1|C<4>,2|H<1>}	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5]C[3,5,6,6]C[5,6a]C[5])(C[3,5,6,6]C[5,6,6a]2C[3,5]){10|C<3>,1|C<4>,2|H<1>}	65.0644	0.000	1	65.0644	0.000	1	65.0644	0.000	1	65.0644	0.000	1	65.0644	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6,6]	C[3,6,6]	4:4:3:3:	4:4:4:4:	4:4:4:1:	C[3,5,6,6]-4:C[3,6,6]-4:C[6a]-3:C[5]-3:	C[3,5]-4:C[3x6]-4:C[3,6,6]-4:C[5]-4:	C[3,5,6,6]-4:C[3,5]-4:C[3x6]-4:H-1:	C[3,5](C[3,5,6,6]C[3,6,6]C[3x6]C[5])(C[3,6,6]C[3,5,6,6]C[3x6]H)(C[6a]C[6a]2)(C[5]N[5]O)	C[3,5,6,6](C[3,5]C[3,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3,5]C[3x6]H)(C[5]N[5]HH)	C[3,6,6](C[3,5,6,6]C[3,5]C[3x6]C[5])(C[3,5]C[3,5,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(H)	C[3,5](C[3,5,6,6]C[3,6,6]C[3x6]C[5])(C[3,6,6]C[3,5,6,6]C[3x6]H)(C[6a]C[6a]2)(C[5]N[5]O){1|S<4>,2|N<3>,4|C<3>,6|H<1>}	C[3,5,6,6](C[3,5]C[3,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3,5]C[3x6]H)(C[5]N[5]HH){1|N<3>,1|O<1>,1|S<4>,2|H<1>,4|C<3>}	C[3,6,6](C[3,5,6,6]C[3,5]C[3x6]C[5])(C[3,5]C[3,5,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(H){1|O<1>,2|N<3>,4|C<3>,4|H<1>}	59.7519	0.000	1	59.7519	0.000	1	59.7519	0.000	1	59.7519	0.000	1	59.7519	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:2:1:	4:4:4:1:	4:4:3:1:	C[3,5,6]-4:C[3,6]-4:O[5]-2:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-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)(O[5]C[5])(H)	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(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)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|H<1>,2|C<4>}	60.5032	0.000	1	60.5032	0.000	1	60.5032	0.000	1	60.5032	0.000	1	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:2:1:	4:4:4:4:	4:4:3:1:	C[3,5,6]-4:C[3,6]-4:O[5]-2:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]C)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H)	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(CH3)	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]C)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	60.3999	0.000	1	60.3999	0.000	1	60.3999	0.000	1	60.3999	0.000	1	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:3:1:	4:3:4:4:	4:4:3:3:	C[3,5,6]-4:C[3,6]-4:N[5]-3:H-1:	C[3,6]-4:C[5,6a]-3:C[3,5]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6a]C[6])(N[5]C[5,6a]C)(H)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]N[5]H)(C[6]C[6]HH)	C[3,6](C[3,5,6]C[5,6a]C[3,5]C[6])(C[3,5]C[3,5,6]N[5]H)(C[6a]C[6a]2)(C[6]O[6]O)	C[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6a]C[6])(N[5]C[5,6a]C)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]N[5]H)(C[6]C[6]HH){1|O<1>,1|O<2>,3|H<1>,5|C<3>}	C[3,6](C[3,5,6]C[5,6a]C[3,5]C[6])(C[3,5]C[3,5,6]N[5]H)(C[6a]C[6a]2)(C[6]O[6]O){1|C<4>,4|H<1>,5|C<3>}	60.9976	0.114	2	60.9976	0.013	2	60.9976	0.013	2	60.9976	0.013	2	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:2:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:O[6]-2:H-1:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(O[6]C[6,6])(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H){1|H<1>,2|C<4>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(O[6]C[6,6])(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	58.9433	0.000	1	58.9433	0.000	1	58.9433	0.000	1	58.9433	0.000	1	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H)	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(H)	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(H)	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H){1|O<2>,2|H<1>,3|C<4>}	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,3|H<1>}	59.7501	0.245	2	59.7501	0.060	2	59.7501	0.060	2	59.7501	0.060	2	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:3:4:	4:4:4:1:	4:4:3:1:	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[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	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)	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)	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>}	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>}	58.8946	0.322	2	58.8946	0.103	2	58.8946	0.103	2	58.8946	0.103	2	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:3:4:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]CH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){4|C<4>,6|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<1>,2|C<4>,5|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]CH)(H){1|O<1>,3|C<4>,5|H<1>}	57.5441	0.445	2	57.5441	0.198	2	57.5441	0.198	2	57.5441	0.198	2	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:4:1:	4:4:4:3:	4:4:3:3:	C[3,6]-4:C[3,5,6]-4:C[5]-4:H-1:	C[3,6]-4:C[3,5]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	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[5]C[5]HH)(H)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]O[6]O)	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[5]C[5]HH)(H){1|O<1>,1|O<2>,3|C<3>,5|H<1>}	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]H){1|O<1>,1|O<2>,3|C<3>,4|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]O[6]O){1|C<4>,3|C<3>,7|H<1>}	60.2894	0.000	1	60.2894	0.000	1	60.2894	0.000	1	60.2894	0.000	1	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:4:1:	4:4:4:4:	4:4:3:3:	C[3,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,6]-4:C[3,5]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	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)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,5]C[3,6]H)(C[5]C[3,5]HH)(C[6]C[6]HH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[3,5]H)(C[6a]C[6a]2)(C[6]C[6]H)	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>}	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,5]C[3,6]H)(C[5]C[3,5]HH)(C[6]C[6]HH){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[3,5]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<3>,3|C<4>,7|H<1>}	59.5983	0.111	2	59.5983	0.012	2	59.5983	0.012	2	59.5983	0.012	2	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5,6]C[5]C[6]O[6])(H)	C[3,5,6](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5,6]H)(C[6]C[6]CH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5,6]C[5]C[6]O[6])(H){1|C<3>,5|C<4>,8|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<2>,3|C<4>,5|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5,6]H)(C[6]C[6]CH)(H){1|O<2>,4|C<4>,5|H<1>}	59.8881	0.000	1	59.8881	0.000	1	59.8881	0.000	1	60.1005	0.205	5	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]CO)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]CO)(H){4|C<4>,6|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<2>,3|C<4>,5|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H){1|O<2>,4|C<4>,5|H<1>}	60.1536	0.504	4	60.1536	0.254	4	60.1536	0.254	4	60.1005	0.205	5	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:4:3:	4:4:4:1:	4:4:3:1:	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[3,5,6]-4:C[3,5]-4:C[6]-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)(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[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[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[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>}	58.5369	0.000	1	58.5369	0.000	1	58.5369	0.000	1	58.5369	0.000	1	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:4:3:	4:4:4:1:	4:4:4:1:	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[3,5,6]-4:C[3,5]-4:C[6]-4: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[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[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[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>}	59.6695	0.000	1	59.6695	0.000	1	59.6695	0.000	1	59.6695	0.000	1	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,6]	4:4:4:3:	4:4:4:3:	4:4:4:1:	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[3,5,6]-4:C[3,5]-4:C[6]-4: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[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[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[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>}	59.2007	0.000	1	59.2007	0.000	1	59.2007	0.000	1	59.2007	0.000	1	59.6189	0.929	22	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:3:4:3:	4:4:4:3:	4:4:1:1:	C[3,5,6]-4:C[5,6a]-3:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-3:	C[3,5]-4:C[3,5,6]-4:H-1:H-1:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)	C[3,5,6](C[3,5]C[5,6a]C[6a]C[3])(C[5,6]C[5,6a]N[6]H)(C[3]C[3,5]HH)(C[6]C[6]H)	C[3](C[3,5]C[3,5,6]C[5,6a]C[6a])(C[3,5,6]C[3,5]C[5,6]C[6])(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5,6]HH)(C[6a]C[6a]2){1|N<3>,5|C<3>,5|H<1>}	C[3,5,6](C[3,5]C[5,6a]C[6a]C[3])(C[5,6]C[5,6a]N[6]H)(C[3]C[3,5]HH)(C[6]C[6]H){1|C<4>,1|H<1>,5|C<3>}	C[3](C[3,5]C[3,5,6]C[5,6a]C[6a])(C[3,5,6]C[3,5]C[5,6]C[6])(H)2{1|N<3>,2|H<1>,5|C<3>}	57.8957	0.000	1	57.8957	0.000	1	57.8957	0.000	1	57.8957	0.000	1	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:4:3:1:	3:4:4:4:	4:4:4:3:	C[3,5,6]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-3:C[3,5]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:C-4:C-3:	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[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[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){2|C<4>,3|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[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>}	61.2513	0.000	1	61.2513	0.000	1	61.2513	0.000	1	61.2513	0.000	1	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:4:3:3:	3:4:4:4:	4:4:1:1:	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[3,5,6]-4:C[3,5]-4:H-1:H-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[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[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[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>}	60.0015	0.000	1	60.0015	0.000	1	60.0015	0.000	1	60.0015	0.000	1	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:4:3:3:	4:4:4:3:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-3:C[6]-3:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]O)(C[6]C[6]2)	C[3,5,6](C[3,5]C[3]C[5]C[6])(C[5,6]C[5]C[6]H)(C[3]C[3,5]HH)(C[6]C[6]O)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C[6])(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]O)(C[6]C[6]2){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	C[3,5,6](C[3,5]C[3]C[5]C[6])(C[5,6]C[5]C[6]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|O<1>,3|C<3>,5|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]C[6])(H)2{1|H<1>,2|C<4>,2|O<1>,3|C<3>}	57.6384	0.000	1	57.6384	0.000	1	57.6384	0.000	1	57.6384	0.000	1	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]O[5]CC)(H)	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[6]O[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]O[5]CC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[6]O[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|C<3>,1|O<2>,2|C<4>,2|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)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	61.0756	0.000	1	61.0756	0.000	1	61.0756	0.000	1	60.0088	0.210	10	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[5,6,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5,6]C[5,6,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5,6]HO)(H)	C[3,5,6](C[5,6,6]C[5,6]N[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H)	C[3](C[3,5,6]C[5,6,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5](C[3,5,6]C[5,6,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5,6]HO)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[3,5,6](C[5,6,6]C[5,6]N[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H){1|O<2>,3|C<4>,3|H<1>}	C[3](C[3,5,6]C[5,6,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	60.2438	0.000	1	60.2438	0.000	1	60.2438	0.000	1	60.0088	0.210	10	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H)	C[3,5,6](C[5,6]C[5,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>,3|C<4>}	C[3,5,6](C[5,6]C[5,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|I<1>,2|C<4>,6|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)(H)2{1|O<1>,2|H<1>,4|C<4>}	59.7999	0.000	1	59.7999	0.000	1	59.9021	0.052	7	60.0088	0.210	10	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H)	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]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)(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H){2|C<4>,6|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)(H)2{1|C<3>,3|C<4>,3|H<1>}	60.0076	0.125	5	60.0076	0.016	5	59.9021	0.052	7	60.0088	0.210	10	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H)	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>,3|C<4>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){2|C<4>,7|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)(H)2{1|O<1>,2|H<1>,4|C<4>}	59.4768	0.000	1	59.4768	0.000	1	59.9021	0.052	7	60.0088	0.210	10	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5,6]-4:C[5,5]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5,6]C[5,5,6]C[3]C[6])(C[5,5]C[3x5]C[5]H)(C[3]C[3,5,6]HH)(H)	C[3,5,6](C[5,5,6]C[3x5]C[5,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[6]O[6]O)	C[3](C[3,5,6]C[5,5,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5,5]H)(H)2	C[3,5](C[3,5,6]C[5,5,6]C[3]C[6])(C[5,5]C[3x5]C[5]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,5,6](C[5,5,6]C[3x5]C[5,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[6]O[6]O){1|C<3>,3|C<4>,3|H<1>}	C[3](C[3,5,6]C[5,5,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5,5]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	59.4544	0.000	1	59.4544	0.000	1	59.4544	0.000	1	60.0088	0.210	10	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H)	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[5]C[6]C)(C[3]C[3,5]HH)(C[6]C[6]HH)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,4|H<1>}	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[5]C[6]C)(C[3]C[3,5]HH)(C[6]C[6]HH){1|C<4>,1|O<1>,6|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)(H)2{1|C<3>,3|C<4>,4|H<1>}	60.2836	0.000	1	60.2836	0.000	1	60.2836	0.000	1	60.3465	0.067	11	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H)	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO){1|C<3>,1|C<4>,1|O<2>,6|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)(H)2{1|O<2>,3|H<1>,4|C<4>}	60.3612	0.161	4	60.3528	0.074	10	60.3528	0.074	10	60.3465	0.067	11	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H)	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO){2|C<4>,7|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)(H)2{1|O<2>,3|H<1>,4|C<4>}	60.3471	0.343	6	60.3528	0.074	10	60.3528	0.074	10	60.3465	0.067	11	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[5]-4:C-4:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(CCCH)	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6]C[6]HH)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C)(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(CCCH){1|C<3>,2|C<4>,4|H<1>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,6|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]C)(H)2{1|C<3>,3|C<4>,4|H<1>}	59.6060	0.000	1	59.6060	0.000	1	59.6060	0.000	1	59.6060	0.000	1	60.0113	0.624	26	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,3x5]	4:4:3:1:	4:4:3:3:	4:4:4:3:	C[3,3x5]-4:C[3,5]-4:C[5,6a]-3:H-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](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[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[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[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>}	59.3970	0.000	1	59.3970	0.000	1	59.3970	0.000	1	59.3970	0.000	1	58.8226	0.660	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,3x5]	4:4:3:3:	4:4:3:1:	4:4:4:3:	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:C[3,5]-4:C[3x5]-4:C[5]-3:	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[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[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[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>}	58.2482	0.000	1	58.2482	0.000	1	58.2482	0.000	1	58.2482	0.000	1	58.8226	0.660	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:3:1:	4:4:3:4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:N[5]-3:C[5]-4:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]CH)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]CH){1|C<4>,1|O<1>,2|C<3>}	59.6182	0.000	1	59.6182	0.000	1	59.2639	0.094	3	59.2639	0.094	3	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:3:1:	4:4:3:4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:N[5]-3:C[5]-4:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]HH)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|N<3>,1|O<1>,1|S<4>,2|C<3>,3|H<1>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]HH){1|C<4>,1|O<1>,2|C<3>}	59.0867	0.000	2	59.0867	0.000	2	59.2639	0.094	3	59.2639	0.094	3	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:3:3:	4:4:4:3:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-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](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[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[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[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>}	60.5301	0.000	1	60.5301	0.000	1	60.5301	0.000	1	59.9567	0.445	10	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:3:3:	4:4:4:3:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-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](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[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[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[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>}	58.5546	0.000	1	58.5546	0.000	1	58.5546	0.000	1	59.9567	0.445	10	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:3:3:	4:4:4:3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-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](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[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[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[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>}	59.6377	0.000	1	59.8556	0.095	2	60.0328	0.321	6	59.9567	0.445	10	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:3:3:	4:4:4:3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-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](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[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[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[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>}	60.0734	0.000	1	59.8556	0.095	2	60.0328	0.321	6	59.9567	0.445	10	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:3:3:	4:4:4:3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-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](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[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[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[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>}	59.0983	0.000	1	59.0983	0.000	1	60.0328	0.321	6	59.9567	0.445	10	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:3:3:	4:4:4:3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-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](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[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[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[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>}	60.3433	0.000	1	60.3433	0.000	1	60.0328	0.321	6	59.9567	0.445	10	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:3:3:	4:4:4:3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-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](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[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[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[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>}	60.5097	0.000	1	60.5097	0.000	1	60.0328	0.321	6	59.9567	0.445	10	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:3:3:	4:4:4:3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-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](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[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[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[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>}	60.5341	0.000	1	60.5341	0.000	1	60.0328	0.321	6	59.9567	0.445	10	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:3:3:	4:4:4:3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:P-3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:P-3:	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2)	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,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]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2){2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2){4|C<3>}	60.1276	0.000	1	60.1276	0.000	1	60.1276	0.000	1	59.9567	0.445	10	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:3:3:	4:4:4:3:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C[6a]-3:	C[3,5]-4:P[5,5]-4:C[3,5]-4:C[6a]-3:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H)	C[3,5](C[3,5,5]C[3,5]P[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C[6a])(P[5,5]C[5,6a]C[5]Se)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H){1|Se<1>,7|C<3>}	C[3,5](C[3,5,5]C[3,5]P[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2){1|Se<1>,4|H<1>,7|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C[6a])(P[5,5]C[5,6a]C[5]Se)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2){3|H<1>,7|C<3>}	60.1579	0.000	1	60.1579	0.000	1	60.1579	0.000	1	59.9567	0.445	10	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[3x5]-4:H-1:	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H)	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]CH)(H)	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H)	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H){1|O<2>,2|H<1>,3|C<4>}	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]CH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	57.8957	0.098	2	57.8957	0.010	2	57.8957	0.010	2	57.8957	0.010	2	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:1:	4:4:4:4:	4:4:4:1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:C[5,5]-4: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]O)(H)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]HO)(CH3)	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(H)	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]O)(H){1|C<4>,1|O<2>,4|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]H)(C[5]C[5]HO)(CH3){1|C<4>,1|O<1>,1|O<2>,2|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]2H)(H){1|O<1>,2|O<2>,4|H<1>}	58.1309	0.346	2	58.1309	0.120	2	58.1309	0.120	2	58.1309	0.120	2	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:3:	4:4:3:1:	4:4:4:3:	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:C[5,5]-4:C[3,5]-4: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)	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[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){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[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>}	58.4800	0.000	1	58.4800	0.000	1	58.4800	0.000	1	58.5649	0.665	9	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:3:	4:4:3:1:	4:4:4:3:	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[3,5]-4:C[5,5]-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)	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[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){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[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>}	58.5981	0.000	1	58.7816	0.067	2	58.9066	0.265	6	58.5649	0.665	9	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:3:	4:4:3:1:	4:4:4:3:	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[3,5]-4:C[5,5]-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)	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[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){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[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>}	58.9650	0.000	1	58.7816	0.067	2	58.9066	0.265	6	58.5649	0.665	9	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:3:	4:4:3:1:	4:4:4:3:	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[3,5]-4:C[5,5]-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)	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[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){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[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>}	58.0477	0.000	1	58.0477	0.000	1	58.9066	0.265	6	58.5649	0.665	9	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:3:	4:4:3:1:	4:4:4:3:	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[3,5]-4:C[5,5]-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)	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[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){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[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>}	59.3720	0.000	1	59.3720	0.000	1	58.9066	0.265	6	58.5649	0.665	9	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:3:	4:4:3:1:	4:4:4:3:	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[3,5]-4:C[5,5]-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)	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[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){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[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>}	59.0494	0.000	1	59.0494	0.000	1	58.9066	0.265	6	58.5649	0.665	9	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:3:	4:4:3:1:	4:4:4:3:	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[3,5]-4:C[5,5]-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)	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[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){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[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>}	59.4071	0.000	1	59.4071	0.000	1	58.9066	0.265	6	58.5649	0.665	9	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:3:	4:4:3:1:	4:4:4:3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:P-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:P-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]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2)	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2){2|H<1>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2){4|C<3>}	58.4067	0.000	1	58.4067	0.000	1	58.4067	0.000	1	58.5649	0.665	9	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:3:	4:4:3:1:	4:4:4:3:	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:C[5,5]-4:C[3,5]-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]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[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){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[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>}	56.7581	0.000	1	56.7581	0.000	1	56.7581	0.000	1	58.5649	0.665	9	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:3:	4:4:4:1:	4:4:4:3:	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[3,5]-4:C[5,5]-4:C[6]-3:	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[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[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[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>}	58.9991	0.182	4	58.9991	0.033	4	58.9991	0.033	4	58.9991	0.033	4	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:4:	4:4:3:4:	4:4:4:4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-4:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)2(C[5,5]C[5,6a]2C)(CCHH)	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)2(C[5,5]C[5,6a]2C)(CCHH){4|C<3>}	58.8433	0.592	2	58.8433	0.351	2	58.8433	0.351	2	58.8433	0.351	2	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:4:	4:4:4:3:	4:4:4:4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-4:	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](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[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[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[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>}	59.8311	0.000	1	59.8311	0.000	1	60.1052	0.150	2	60.1052	0.150	2	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:3:4:	4:4:4:3:	4:4:4:4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-4:	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](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[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[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[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>}	60.3794	0.000	1	60.3794	0.000	1	60.1052	0.150	2	60.1052	0.150	2	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[3x5]-4:H-1:	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]CH)(H)	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H)	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H)	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]CH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H){1|O<2>,2|H<1>,3|C<4>}	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	60.4689	0.011	2	60.4689	0.000	2	60.4689	0.000	2	60.4689	0.000	2	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:3:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C[6a]-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]H)(C[5]N[5]HH)(H)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]HH)(H)	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[5,5]N[5]O[5]C)(C[6a]C[6a]2)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]HH)(H){1|C<4>,1|O<2>,1|S<4>,2|C<3>,2|H<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]H)(C[5]O[5]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[5,5]N[5]O[5]C)(C[6a]C[6a]2){1|S<4>,2|C<3>,6|H<1>}	59.8598	0.000	1	59.8598	0.000	1	59.8637	0.000	2	59.8637	0.000	2	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:3:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C[6a]-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]H)(C[5]O[5]HH)(H)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]HH)(H)	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[5,5]N[5]O[5]C)(C[6a]C[6a]2)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<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]H)(C[5]N[5]HH)(H){1|C<4>,1|O<2>,1|S<4>,2|C<3>,2|H<1>}	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[5,5]N[5]O[5]C)(C[6a]C[6a]2){1|S<4>,2|C<3>,6|H<1>}	59.8677	0.000	1	59.8677	0.000	1	59.8637	0.000	2	59.8637	0.000	2	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:4:3:	4:4:3:4:	4:4:4:4:	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:C[3,5]-4:C[5,5]-4: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[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[3,5,5](C[3,5]C[3,5]C[5]C)2(C[5,5]C[5]P[5]C)(CH3)	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[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>}	58.7722	0.000	1	58.7722	0.000	1	58.8359	0.008	2	58.8359	0.008	2	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:4:3:	4:4:3:4:	4:4:4:4:	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:C[3,5]-4:C[5,5]-4: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]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[3,5,5](C[3,5]C[3,5]C[5]C)2(C[5,5]C[5]P[5]C)(CH3)	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[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>}	58.8996	0.000	1	58.8996	0.000	1	58.8359	0.008	2	58.8359	0.008	2	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5,5]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4: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]H)(C[5]C[5]HO)(CH3)	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]O)(H)	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(H)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]HO)(CH3){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	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]O)(H){1|C<4>,1|O<2>,4|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]2H)(H){1|O<1>,2|O<2>,4|H<1>}	60.4201	0.043	2	60.4201	0.002	2	60.4201	0.002	2	60.4201	0.002	2	59.2754	0.841	42	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	3:4:4:3:	4:4:4:4:	4:4:3:1:	C[5,6a]-3:C[3,5]-4:C[3,5]-4:C[5]-3:	C[3,5]-4:C[3,5]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]N[5]O)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	58.2712	0.000	1	58.2712	0.000	1	58.2712	0.000	1	58.2712	0.000	1	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:3:4:1:	4:3:4:3:	4:4:4:1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]N)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|N<2>,1|N<3>,3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]N){1|C<4>,3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|N<2>,1|N<3>,4|C<3>}	60.4086	0.000	1	60.4086	0.000	1	60.0097	0.477	3	60.0097	0.477	3	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:3:4:1:	4:3:4:3:	4:4:4:1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]O)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]O){1|S<4>,3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|N<3>,1|O<1>,4|C<3>}	59.8102	0.846	2	59.8102	0.715	2	60.0097	0.477	3	60.0097	0.477	3	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:3:4:1:	4:3:4:4:	4:4:4:1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|C<4>,4|C<3>,5|H<1>}	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH){4|C<3>,5|H<1>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|C<4>,2|H<1>,4|C<3>}	59.2114	0.000	1	59.2114	0.000	1	59.2114	0.000	1	59.2114	0.000	1	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:3:4:3:	4:3:4:1:	4:4:4:1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]N)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]N){1|C<4>,3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|N<2>,1|N<3>,3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|N<2>,1|N<3>,4|C<3>}	58.1632	0.000	1	58.1632	0.000	1	57.5771	0.525	3	57.5771	0.525	3	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:3:4:3:	4:3:4:1:	4:4:4:1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]O)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]O){1|S<4>,3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|N<3>,1|O<1>,4|C<3>}	57.2840	0.731	2	57.2840	0.534	2	57.5771	0.525	3	57.5771	0.525	3	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:3:4:4:	4:3:4:1:	4:4:4:1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-4:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH){4|C<3>,5|H<1>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|C<4>,4|C<3>,5|H<1>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|C<4>,2|H<1>,4|C<3>}	59.7299	0.000	1	59.7299	0.000	1	59.7299	0.000	1	59.7299	0.000	1	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:3:1:	3:4:4:3:	4:4:4:4:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[5,6a]-3:C[3,5]-4:C[3,5]-4:C[5]-3:	C[3,5]-4:C[3,5]-4:C[5]-4:C-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]N[5]O)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	61.2020	0.000	1	61.2020	0.000	1	61.2020	0.000	1	61.2020	0.000	1	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:2:	4:4:3:4:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,6]-4:O[5]-2:	C[3,5]-4:C[3,5]-4:C[5]-3:C-4:	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,6]O[5,6]C[6]H)(O[5]C[5,6])	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]H)(CC3)	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,6]O[5,6]C[6]H)(O[5]C[5,6]){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]H)(CC3){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	59.6239	0.056	2	59.6239	0.003	2	59.6239	0.003	2	59.6239	0.003	2	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:3:4:	4:4:4:2:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:C[3,5]-4:C[5,6]-4:O[5]-2:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]H)(CC3)	C[3,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,6]O[5,6]C[6]H)(O[5]C[5,6])	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]H)(CC3){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,6]O[5,6]C[6]H)(O[5]C[5,6]){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	60.4208	0.041	2	60.4208	0.002	2	60.4208	0.002	2	60.4208	0.002	2	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:4:1:	4:3:4:1:	4:3:4:3:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]N)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|N<2>,1|N<3>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|N<2>,1|N<3>,3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]N){1|C<4>,3|H<1>,4|C<3>}	61.4282	0.000	1	61.4282	0.000	1	62.4133	0.734	3	62.4133	0.734	3	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:4:1:	4:3:4:1:	4:3:4:3:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]O)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|N<3>,1|O<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]N[5]O){1|S<4>,3|H<1>,4|C<3>}	62.9058	0.115	2	62.9058	0.013	2	62.4133	0.734	3	62.4133	0.734	3	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:4:1:	4:3:4:1:	4:3:4:4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|C<4>,2|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|C<4>,4|C<3>,5|H<1>}	C[3,5](C[3,5]C[5,6a]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH){4|C<3>,5|H<1>}	61.0587	0.000	1	61.0587	0.000	1	61.0587	0.000	1	61.0587	0.000	1	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:4:3:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:C[5]-3:	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3,5]C[5]H)2(C[5]C[5,6]HH)(C[5]C[5,6]O)	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,5]C[5]H)2(C[5]C[5,6]HH)(C[5]C[5,6]O){4|C<4>,5|H<1>}	60.7980	0.144	2	60.7980	0.021	2	60.7980	0.021	2	60.7980	0.021	2	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:4:2:	4:4:3:4:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[5,6]-4:O[5]-2:	C[3,5]-4:C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,6]O[5,6]C[6]H)(O[5]C[5,6])	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]H)(CC3)	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,6]O[5,6]C[6]H)(O[5]C[5,6]){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]H)(CC3){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	59.9553	0.097	2	59.9553	0.009	2	59.9553	0.009	2	59.9553	0.009	2	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[5]-4:C[5]-3:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3,5]C[5]H)2(C[5]C[5,6]HH)(C[5]C[5,6]O)	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3,5]C[5]H)2(C[5]C[5,6]HH)(C[5]C[5,6]O){4|C<4>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,6|H<1>}	58.4040	0.000	1	58.4040	0.000	1	58.4040	0.000	1	58.4040	0.000	1	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:4:4:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[5]-4:C-4:	C[5,6a]-3:C[3,5]-4:C[3,5]-4:C[5]-3:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]N[5]O)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	60.5268	0.000	1	60.5268	0.000	1	60.5268	0.000	1	60.5268	0.000	1	60.0000	2.156	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:4:3:	C[3,5]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-3:	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]HH)(H)	C[3,6](C[3,5]C[3,5]C[5]H)2(C[6]C[6]HH)(C[6]C[6]O)	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]HH)(H){1|C<3>,2|H<1>,2|O<1>,3|C<4>}	C[3,6](C[3,5]C[3,5]C[5]H)2(C[6]C[6]HH)(C[6]C[6]O){1|O<1>,2|C<4>,6|H<1>}	59.4875	0.000	1	59.4875	0.000	1	59.4875	0.000	1	59.4875	0.000	1	58.9743	1.407	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,6]	4:4:3:3:	4:4:3:3:	4:4:4:4:	C[3,5]-4:C[3,6]-4:N[5]-3:C[5]-3:	C[3,5]-4:C[3,6]-4:N[5]-3:C[5]-3:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-4:	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Co)(C[5]C[5]H)	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Co)(C[5]C[5]H)	C[3,6](C[3,5]C[3,5]C[5]N[5])2(C[6]C[6]HH)2	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Co)(C[5]C[5]H){2|C<3>,3|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Co)(C[5]C[5]H){2|C<3>,3|C<4>,6|H<1>}	C[3,6](C[3,5]C[3,5]C[5]N[5])2(C[6]C[6]HH)2{1|Co<5>,1|C<4>,4|C<3>,6|H<1>}	58.7549	1.091	4	58.7549	1.191	4	58.6438	0.673	8	58.6438	0.673	8	58.9743	1.407	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,6]	4:4:3:3:	4:4:3:3:	4:4:4:4:	C[3,5]-4:C[3,6]-4:N[5]-3:C[5]-3:	C[3,5]-4:C[3,6]-4:N[5]-3:C[5]-3:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-4:	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Fe)(C[5]C[5]H)	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Fe)(C[5]C[5]H)	C[3,6](C[3,5]C[3,5]C[5]N[5])2(C[6]C[6]HH)2	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Fe)(C[5]C[5]H){2|C<3>,3|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Fe)(C[5]C[5]H){2|C<3>,3|C<4>,6|H<1>}	C[3,6](C[3,5]C[3,5]C[5]N[5])2(C[6]C[6]HH)2{1|Fe<5>,1|C<4>,4|C<3>,6|H<1>}	58.5327	0.588	4	58.5327	0.346	4	58.6438	0.673	8	58.6438	0.673	8	58.9743	1.407	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,6]	4:4:4:1:	4:3:4:1:	4:3:4:3:	C[3,6]-4:C[3,5]-4:C[5]-4:H-1:	C[3,6]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[6,6a]-3:C[3,5]-4:C[6]-3:	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[3,5]C[5,6a]C[3,6]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]C[5]H)(H)	C[3,6](C[3,5]C[5,6a]C[3,5]H)(C[6,6a]C[6,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[6]O[6]N)	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[3,5]C[5,6a]C[3,6]H)(C[5]C[5,6a]HH)(H){1|N<2>,1|O<2>,4|C<3>}	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]C[5]H)(H){1|N<2>,1|O<2>,3|H<1>,4|C<3>}	C[3,6](C[3,5]C[5,6a]C[3,5]H)(C[6,6a]C[6,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[6]O[6]N){1|C<4>,3|H<1>,4|C<3>}	58.5850	0.928	2	58.5850	0.861	2	58.5850	0.861	2	58.5850	0.861	2	58.9743	1.407	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,6]	4:4:4:1:	4:4:3:1:	4:4:4:3:	C[3,5]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-3:	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H)	C[3,6](C[3,5]C[3,5]C[5]H)2(C[6]C[6]HH)(C[6]C[6]O)	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]HH)(H){1|C<3>,2|H<1>,2|O<1>,3|C<4>}	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C[3,6](C[3,5]C[3,5]C[5]H)2(C[6]C[6]HH)(C[6]C[6]O){1|O<1>,2|C<4>,6|H<1>}	61.8839	0.000	1	61.8839	0.000	1	61.8839	0.000	1	61.8839	0.000	1	58.9743	1.407	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	3:4:4:1:	4:4:3:1:	4:4:3:1:	N[5,5]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-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)	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[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){1|C<4>,1|H<1>,1|O<2>,2|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[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>}	62.1858	0.000	1	62.1858	0.000	1	62.1858	0.000	1	62.1858	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-3:C[3,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,4|C<4>}	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,3|C<4>}	59.7005	0.000	1	59.7005	0.000	1	59.7005	0.000	1	59.7005	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	3:4:4:1:	4:4:4:1:	4:4:4:1:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	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)	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)	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){1|H<1>,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>}	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>}	59.9230	0.000	1	59.9230	0.000	1	59.9230	0.000	1	59.9230	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	3:4:4:1:	4:4:4:2:	4:4:3:2:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-2:	C[3,5]-4:C[3,5]-4:C-3:C-2:	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[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[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){2|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[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>}	59.9321	0.000	1	59.9321	0.000	1	59.9321	0.000	1	59.9321	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	3:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	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)	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)	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){1|H<1>,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>}	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>}	59.8333	0.000	1	59.8333	0.000	1	59.8333	0.000	1	59.8333	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	3:4:4:3:	4:4:3:3:	4:4:4:3:	C[5,6a]-3:C[3,5]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[5]-3:C[5]-3:	C[3,5]-4:C[3,5]-4:C-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)	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[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){1|H<1>,2|O<1>,5|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[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>}	59.1160	0.000	1	59.1160	0.000	1	59.1160	0.000	1	59.1160	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	3:4:4:4:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3,5]-4:C[3,5]-4:C[3]-4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH){3|C<3>,7|H<1>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,2|C<4>,3|C<3>}	59.9058	0.000	1	59.9058	0.000	1	59.9058	0.000	1	59.9058	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	3:4:4:4:	4:4:3:1:	4:4:3:2:	C[5,6a]-3:C[3,5]-4:C[3]-4:C-4:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]N[5]H)(C[3]C[3,5]CC)(CC[6a]HH)	C[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[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){1|H<1>,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[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>}	60.1021	0.000	1	60.1021	0.000	1	60.1021	0.000	1	60.1021	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:3:4:1:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[5,6a]-3:C[3]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	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[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[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){3|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[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>}	61.3167	0.000	1	61.3167	0.000	1	61.3167	0.000	1	61.3167	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:3:4:3:	4:3:4:3:	4:4:3:1:	C[3,5]-4:C[5,6a]-3:C[3]-4:C[5]-3:	C[3,5]-4:C[5,6a]-3:C[3]-4:C[5]-3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	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[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[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){1|C<4>,1|H<1>,1|N<3>,1|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[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>}	58.0067	0.223	2	58.0067	0.050	2	58.0067	0.050	2	58.0067	0.050	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:2:1:	3:4:4:1:	4:4:3:3:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[5,6a]-3:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3: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)	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[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){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[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>}	61.9023	0.000	1	61.9023	0.000	1	61.9023	0.000	1	61.9023	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:2:1:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4: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)(O[5]C[5])(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[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){1|C<4>,1|H<1>,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[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>}	61.8487	0.000	1	61.8487	0.000	1	61.8487	0.000	1	61.8487	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H)	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H){1|C<4>,1|O<2>,2|H<1>}	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2{1|H<1>,2|C<4>}	61.3504	0.000	1	61.3504	0.000	1	61.3504	0.000	1	61.3504	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H)	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(SC[6a]OO)	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H){1|C<4>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|O<2>}	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2{1|H<1>,2|C<4>}	60.9246	0.161	2	60.9246	0.026	2	60.9144	0.013	3	60.9144	0.013	3	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H)	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(SC[6a]OO)	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H){1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(SC[6a]OO){1|H<1>,1|O<2>}	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2{1|C<4>,1|H<1>,1|N<3>}	60.8941	0.000	1	60.8941	0.000	1	60.9144	0.013	3	60.9144	0.013	3	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:F-1:F-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO)	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HH)(H)	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){1|N<3>,3|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>}	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>}	58.6004	0.134	2	58.6004	0.018	2	58.6004	0.018	2	58.6004	0.018	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	N[5,5]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-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)	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[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){1|C<3>,1|C<4>,1|H<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[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>}	58.8480	0.000	1	58.8480	0.000	1	58.8480	0.000	1	58.8480	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	3:4:4:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	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)	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)	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){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>}	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>}	60.0195	0.000	1	60.0195	0.000	1	60.0195	0.000	1	60.0195	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	3:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[6a]-3:C[3,5]-4:C[3,5]-4:C[3]-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H)	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH){3|C<3>,7|H<1>}	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,2|C<4>,3|C<3>}	59.1564	0.000	1	59.1564	0.000	1	59.1564	0.000	1	59.1564	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	3:4:4:4:	4:4:3:2:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:C-4:	C[3,5]-4:C[3,5]-4:C-3:C-2:	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[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[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){2|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[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>}	63.0542	0.000	1	63.0542	0.000	1	63.0542	0.000	1	63.0542	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:2:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H)	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){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){1|C<4>,1|H<1>,1|O<1>}	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>}	59.7930	0.000	1	59.7930	0.000	1	59.7930	0.000	1	59.7930	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:3:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|N<3>,2|O<1>}	59.9570	0.144	2	59.9570	0.021	2	59.9570	0.021	2	59.9570	0.021	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(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[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){1|C<4>,1|H<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[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>}	60.7556	0.000	1	60.7556	0.000	1	60.7556	0.000	1	61.2128	0.177	3	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4: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)(N[5]C[5]C)(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[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){2|H<1>}	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[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>}	61.2994	0.000	1	61.2994	0.000	1	61.4413	0.040	2	61.2128	0.177	3	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4: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)(N[5]C[5]S)(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[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){1|C<4>,1|H<1>,1|O<1>}	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[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>}	61.5833	0.000	1	61.5833	0.000	1	61.4413	0.040	2	61.2128	0.177	3	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CH3)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CH3){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	60.3947	0.447	4	60.3947	0.199	4	60.3947	0.199	4	60.3947	0.199	4	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H){1|H<1>,3|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,3|C<4>}	59.1494	0.000	1	59.1494	0.000	1	58.6708	0.303	3	59.1136	0.703	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|O<1>,2|C<4>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	58.0692	0.000	1	58.0692	0.000	1	58.6708	0.303	3	59.1136	0.703	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H){1|C<3>,1|O<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	58.7939	0.000	1	58.7939	0.000	1	58.6708	0.303	3	59.1136	0.703	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	59.4852	0.000	1	59.4852	0.000	1	59.4852	0.000	1	59.1136	0.703	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	59.6903	0.270	2	59.6903	0.073	2	59.1934	0.831	12	59.1136	0.703	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	60.0173	0.000	1	60.2254	0.087	2	59.1934	0.831	12	59.1136	0.703	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	60.4335	0.000	1	60.2254	0.087	2	59.1934	0.831	12	59.1136	0.703	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	59.5425	0.249	3	59.6021	0.056	4	59.1934	0.831	12	59.1136	0.703	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	59.7807	0.000	1	59.6021	0.056	4	59.1934	0.831	12	59.1136	0.703	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|O<1>,2|C<4>}	57.9770	0.019	2	57.9858	0.000	3	59.1934	0.831	12	59.1136	0.703	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<1>,4|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|O<1>,2|C<4>}	58.0035	0.000	1	57.9858	0.000	3	59.1934	0.831	12	59.1136	0.703	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|O<1>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,3|C<4>}	58.1234	0.000	1	58.1234	0.000	1	59.1934	0.831	12	59.1136	0.703	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4: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]C[5]C)(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[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){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)(C[5]C[5]CC)(H){1|C<4>,1|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H){2|C<3>,2|C<4>}	60.1012	0.000	1	60.1012	0.000	1	60.1012	0.000	1	59.7617	0.430	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H)	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H){2|C<3>,2|C<4>,2|H<1>}	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H){1|C<1>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|C<1>,2|C<3>,2|C<4>,3|H<1>}	60.8272	0.000	1	60.8272	0.000	1	60.8272	0.000	1	59.7617	0.430	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	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[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[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){1|C<4>,2|H<1>}	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[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>}	60.4325	0.309	2	60.4325	0.095	2	60.4325	0.095	2	59.7617	0.430	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-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]O)(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)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<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]H)(C[5]N[5]HH)(H){1|C<4>,1|O<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	59.6214	0.000	1	59.3935	0.104	2	59.3040	0.074	6	59.7617	0.430	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-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]O)(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)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|O<2>,2|C<3>,2|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)(H){1|O<1>,1|O<2>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	59.1655	0.000	1	59.3935	0.104	2	59.3040	0.074	6	59.7617	0.430	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-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)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(H){2|C<3>,2|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	59.2592	0.284	4	59.2592	0.081	4	59.3040	0.074	6	59.7617	0.430	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|C<3>,2|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2{1|C<3>,1|O<1>,2|C<4>}	58.2557	0.000	1	58.4590	0.083	2	58.4590	0.083	2	58.4590	0.083	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H){1|O<1>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2{1|O<1>,3|C<4>}	58.6622	0.000	1	58.4590	0.083	2	58.4590	0.083	2	58.4590	0.083	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H)	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|O<2>,3|C<3>,5|H<1>}	C[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,2|H<1>,3|C<3>}	58.5755	0.000	1	58.5755	0.000	1	58.5755	0.000	1	58.5755	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:3:	4:4:3:1:	C[3]-4:C[3,5]-4:C[5]-3:H-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](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]O)(H)	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[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[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>}	60.1397	0.580	2	60.1397	0.337	2	60.1397	0.337	2	60.1397	0.337	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H){4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO){1|O<1>,2|H<1>}	C[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|O<1>,2|H<1>}	58.4141	0.000	1	58.4141	0.000	1	58.4141	0.000	1	58.4141	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C-4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H)	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH)	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H)	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH){1|C<3>,1|O<2>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	59.5330	0.361	2	59.5330	0.131	2	59.5330	0.131	2	59.5330	0.131	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:2:	3:4:4:3:	4:4:3:1:	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[3,5]-4:C[6a]-3:H-1:	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)	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)	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>}	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>}	58.8845	0.000	1	58.8845	0.000	1	58.8845	0.000	1	58.8845	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:2:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3]-4:C[6a]-3:O[5]-2:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(O[5]N[5])	C[3,5](C[3,5]C[6a]C[3]O[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[6a]O[5])(CH3)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(O[5]N[5]){1|C<4>,3|H<1>,5|C<3>}	C[3,5](C[3,5]C[6a]C[3]O[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2){1|C<4>,2|H<1>,6|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[6a]O[5])(CH3)(H){1|H<1>,1|N<3>,5|C<3>}	59.9642	0.000	1	59.9642	0.000	1	59.9642	0.000	1	59.9642	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:3:	3:4:4:3:	4:4:4:3:	C[3,5]-4:C[3]-4:C[5]-3:C[5]-3:	C[5,6a]-3:C[3,5]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3,5]-4:C-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	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[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{1|N<3>,1|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[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>}	58.1028	0.000	1	58.1028	0.000	1	58.1028	0.000	1	58.1028	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:3:	4:4:3:3:	4:4:3:1:	C[3]-4:C[3,5]-4:C[5]-3:C[5]-3:	C[3]-4:C[3,5]-4:C[5]-3:C[5]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2	C[3](C[3,5]C[3,5]C[5]2)2(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2{2|O<1>,6|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2{2|O<1>,6|C<3>}	C[3](C[3,5]C[3,5]C[5]2)2(C[6a]C[6a]2)(H){2|H<1>,4|O<1>,6|C<3>}	58.5194	0.005	2	58.5194	0.000	2	58.5194	0.000	2	58.5194	0.000	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:3:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(N[5]C[5]2)	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(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[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	58.1252	0.108	2	58.2854	0.097	5	58.2854	0.097	5	58.2854	0.097	5	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:3:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(N[5]C[5]2)	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(N[5]C[5]2){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	58.3923	0.381	3	58.2854	0.097	5	58.2854	0.097	5	58.2854	0.097	5	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:3:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4: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]C[5]O)(N[5]C[5]2)	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[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){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|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[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>}	58.6048	0.000	2	58.6048	0.000	2	58.6048	0.000	2	58.6048	0.000	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:3:	4:4:4:1:	4:4:4:1:	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[3,5]-4:C-4:H-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[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(H)	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[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>}	58.8426	0.000	1	58.8426	0.000	1	58.8426	0.000	1	58.8426	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:3:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:C[6a]-3:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,5]C[5,6a]2N[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5])(C[6a]C[6a]2){10|C<3>,2|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,5]C[5,6a]2N[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){10|C<3>,1|N<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,9|C<3>}	60.1838	0.338	2	60.1838	0.114	2	60.1838	0.114	2	60.1838	0.114	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:3:	4:4:4:4:	4:4:1:1:	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[3,5]-4:H-1:H-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[3](C[3,5]C[3,5]C[5]C)2(H)2	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[3](C[3,5]C[3,5]C[5]C)2(H)2{1|N<3>,1|O<1>,2|H<1>}	58.5507	0.000	1	58.5507	0.000	1	58.5507	0.000	1	58.5507	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:4:	4:4:3:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3]-4:C[3,5]-4:C[6a]-3:C[5]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(CH3)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[6a]C[6a]2)(C[5]N[5]O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,4|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(C[6a]C[6a]2)(H){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	59.7670	0.014	2	59.7670	0.000	2	59.7670	0.000	2	59.7670	0.000	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:4:	4:4:3:4:	4:4:1:1:	C[3,5]-4:C[3]-4:N[5]-3:C-4:	C[3,5]-4:C[3]-4:N[5]-3:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]N[5]C)(C[3]C[3,5]HH)(N[5]C[5]N)(CH3)	C[3,5](C[3,5]C[3]N[5]C)(C[3]C[3,5]HH)(N[5]C[5]N)(CH3)	C[3](C[3,5]C[3,5]N[5]C)2(H)2	C[3,5](C[3,5]C[3]N[5]C)(C[3]C[3,5]HH)(N[5]C[5]N)(CH3){1|N<3>,1|O<1>}	C[3,5](C[3,5]C[3]N[5]C)(C[3]C[3,5]HH)(N[5]C[5]N)(CH3){1|N<3>,1|O<1>}	C[3](C[3,5]C[3,5]N[5]C)2(H)2{1|C<3>,2|N<3>}	59.9459	0.076	2	59.9459	0.006	2	59.9459	0.006	2	59.9459	0.006	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(CH3)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]CC)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(CH3){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]CC)(H){1|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<4>,3|C<3>}	58.8760	0.000	1	58.8760	0.000	1	58.8760	0.000	1	59.0855	0.088	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3)	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[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	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){1|C<4>,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)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	59.2950	0.000	1	59.2950	0.000	1	59.2950	0.000	1	59.0855	0.088	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:4:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4: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[6a]C[6a]2)(C[5]N[5]HH)	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[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){1|S<4>,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[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>}	59.0043	0.000	1	59.0043	0.000	1	59.0043	0.000	1	59.0043	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:4:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)(C[5]N[5]HH)	C[3,5](C[5,5]C[5,6a]C[5]N[5])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)(C[5]N[5]HH){1|C<4>,3|H<1>,8|C<3>}	C[3,5](C[5,5]C[5,6a]C[5]N[5])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,5|H<1>,8|C<3>}	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H){1|N<4>,4|H<1>,8|C<3>}	60.6523	0.000	1	60.6523	0.000	1	60.6523	0.000	1	60.6523	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]N)(SC[6a]OO)	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CH3)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]N)(SC[6a]OO){4|H<1>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CH3){1|N<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|N<2>,2|H<1>}	57.5799	0.000	1	57.5799	0.000	1	57.7325	0.047	2	58.4272	0.841	4	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CHHO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CHHO){1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|H<1>}	57.8851	0.000	1	57.8851	0.000	1	57.7325	0.047	2	58.4272	0.841	4	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[5,5]-4:C[3,5]-4:C[3]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO)	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(CH3)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO){3|C<3>}	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|H<1>,3|C<3>}	58.5991	0.000	1	58.5991	0.000	1	58.5991	0.000	1	58.4272	0.841	4	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]C[5]HH)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(CC3)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]C[5]HH){1|O<1>,3|C<3>,3|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(CC3){1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(H)2{3|H<1>,4|C<3>}	59.6447	0.000	1	59.6447	0.000	1	59.6447	0.000	1	58.4272	0.841	4	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[5,6]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,4|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,3|C<4>}	59.8809	0.000	1	59.8809	0.000	1	59.8809	0.000	1	59.8809	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	3:4:4:1:	4:4:4:1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	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)	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)	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){4|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>}	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>}	61.0817	0.000	1	61.0817	0.000	1	61.0817	0.000	1	61.0817	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	3:4:4:3:	4:4:1:1:	C[3,5]-4:C[5]-4:C[3]-4:H-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](C[3,5]C[5,5a]C[3]C)(C[5]N[5,5a]HH)(C[3]C[3,5]HH)(H)	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[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[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>}	61.0864	0.000	1	61.0864	0.000	1	61.0864	0.000	1	61.0864	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:3:4:3:	4:4:1:1:	C[3,5]-4:C[5]-4:C[3]-4:H-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](C[3,5]C[3]C[5]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(H)	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[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[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>}	60.3962	0.000	1	60.3962	0.000	1	60.3962	0.000	1	60.3962	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,3|H<1>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2{1|H<1>,2|C<4>}	60.8563	0.000	1	60.8563	0.000	1	60.8563	0.000	1	60.8563	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:2:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C[3,5]-4:C[3,5]-4:F-1:F-1:	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO)	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){1|H<1>,1|N<3>}	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>}	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>}	59.3585	0.354	2	59.3585	0.126	2	59.0562	0.337	3	59.0562	0.337	3	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:2:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C[3,5]-4:C[3,5]-4:F-1:F-1:	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO)	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){1|H<1>,1|N<3>}	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>}	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>}	58.4517	0.000	1	58.4517	0.000	1	59.0562	0.337	3	59.0562	0.337	3	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:2:4:	4:4:3:3:	C[3,5]-4:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	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[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[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){1|C<4>,4|C<3>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[3,5])(CH3){1|H<1>,2|C<3>,2|C<4>}	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>}	61.4410	0.070	2	61.4410	0.005	2	61.4410	0.005	2	61.4410	0.005	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,3|C<4>}	60.7614	0.000	1	60.7614	0.000	1	60.7495	0.135	3	60.1300	0.360	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|O<1>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	60.3756	0.000	1	60.3756	0.000	1	60.7495	0.135	3	60.1300	0.360	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H){1|C<3>,1|O<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	61.1114	0.000	1	61.1114	0.000	1	60.7495	0.135	3	60.1300	0.360	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3,5]-4:C[5,6]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	60.0749	0.000	1	60.0749	0.000	1	60.0749	0.000	1	60.1300	0.360	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	59.4190	0.355	2	59.4190	0.126	2	59.9797	0.336	12	60.1300	0.360	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	59.6616	0.000	1	59.5136	0.044	2	59.9797	0.336	12	60.1300	0.360	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	59.3656	0.000	1	59.5136	0.044	2	59.9797	0.336	12	60.1300	0.360	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|O<1>,2|C<4>}	60.5928	0.133	2	60.5376	0.018	3	59.9797	0.336	12	60.1300	0.360	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<1>,4|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|O<1>,2|C<4>}	60.4271	0.000	1	60.5376	0.018	3	59.9797	0.336	12	60.1300	0.360	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	59.8639	0.121	3	59.7931	0.030	4	59.9797	0.336	12	60.1300	0.360	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	59.5806	0.000	1	59.7931	0.030	4	59.9797	0.336	12	60.1300	0.360	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|O<1>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,3|C<4>}	61.1058	0.000	1	61.1058	0.000	1	59.9797	0.336	12	60.1300	0.360	16	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	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[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[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){2|C<3>,2|H<1>}	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[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>}	61.0800	0.015	2	61.0800	0.000	2	61.0800	0.000	2	61.1527	0.091	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4: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]C[5]CC)(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[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){1|C<4>,1|H<1>}	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[3](C[3,5]C[3,5]C[5]H)2(CCC)(H){2|C<3>,2|C<4>}	60.5479	0.000	1	60.5479	0.000	1	60.5479	0.000	1	61.1527	0.091	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-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)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(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)(H){1|C<4>,1|O<1>,2|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	60.8562	0.000	1	61.0178	0.052	2	61.2777	0.052	6	61.1527	0.091	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-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)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(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)(H){1|O<1>,1|O<2>,2|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|O<2>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	61.1795	0.000	1	61.0178	0.052	2	61.2777	0.052	6	61.1527	0.091	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(H){2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	61.4077	0.034	4	61.4077	0.001	4	61.2777	0.052	6	61.1527	0.091	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H){1|O<1>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2{1|O<1>,3|C<4>}	61.0687	0.000	1	61.0687	0.000	1	61.0687	0.000	1	61.0687	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-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](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	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[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[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>}	60.5365	0.257	2	60.5365	0.066	2	60.5365	0.066	2	60.6500	0.065	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(N[5]C[5]2)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(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[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	60.8461	0.044	2	60.7672	0.071	5	60.7672	0.071	5	60.6500	0.065	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(N[5]C[5]2)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(N[5]C[5]2){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	60.7147	0.360	3	60.7672	0.071	5	60.7672	0.071	5	60.6500	0.065	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]N)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|N<2>,1|S<4>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]N){1|S<4>,2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|N<3>,2|C<3>,2|H<1>}	60.3839	0.000	1	60.3839	0.000	1	60.4704	0.015	2	60.6500	0.065	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|O<1>,1|S<4>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]O){1|Cl<1>,1|S<4>,2|C<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	60.5570	0.000	1	60.5570	0.000	1	60.4704	0.015	2	60.6500	0.065	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3,5]-4:C[3,5]-4:C-3: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)	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[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){1|C<3>,1|C<4>,1|O<1>,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[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>}	61.2348	0.000	2	61.2348	0.000	2	61.2348	0.000	2	61.2348	0.000	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]CC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(CH3)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]CC)(H){1|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(CH3){2|C<3>,2|H<1>}	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>,3|C<3>}	60.8556	0.000	1	60.8556	0.000	1	60.8556	0.000	1	60.2590	0.249	4	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]CO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]CC)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]CO)(H){2|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]CC){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<4>,1|O<2>,2|C<3>,3|C<4>}	59.7295	0.000	1	59.7295	0.000	1	59.8611	0.035	2	60.2590	0.249	4	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){2|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]HH){2|C<3>,6|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<4>,2|C<3>,4|H<1>}	59.9927	0.000	1	59.9927	0.000	1	59.8611	0.035	2	60.2590	0.249	4	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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){1|C<4>,1|O<1>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	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|H<1>,1|N<3>,1|O<1>}	60.4581	0.000	1	60.4581	0.000	1	60.4581	0.000	1	60.2590	0.249	4	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:4:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3,5]-4:C-3: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)	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[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){1|S<4>,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]N[5]HH){1|S<4>,2|C<3>,4|H<1>}	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>}	61.6096	0.000	1	61.6096	0.000	1	61.6096	0.000	1	61.6096	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:3:4:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]O[5]HO)(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]O[5]HH)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]O[5]HO)(H){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]O[5]HH){1|O<2>,2|C<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(H){2|C<3>,2|O<2>,3|H<1>}	60.3809	0.000	1	60.3809	0.000	1	60.3809	0.000	1	60.3809	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|N<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(H){4|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<3>,3|H<1>}	59.5696	0.000	1	59.5696	0.000	1	59.7324	0.044	6	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(H){4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|N<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<3>,3|H<1>}	60.0654	0.000	1	60.0654	0.000	1	59.7324	0.044	6	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,2|H<1>,2|O<2>}	59.5810	0.096	2	59.5810	0.009	2	59.7324	0.044	6	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H){1|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|H<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|N<3>,3|H<1>}	59.9000	0.000	1	59.9000	0.000	1	59.7324	0.044	6	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|H<1>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H){1|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|N<3>,3|H<1>}	59.6976	0.000	1	59.6976	0.000	1	59.7324	0.044	6	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|N<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]HH)(H){1|O<2>,2|C<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	59.8826	0.000	1	59.8826	0.000	1	59.8826	0.000	1	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H){1|C<2>,2|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<2>,1|H<1>,1|O<2>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	59.9252	0.000	1	59.9252	0.000	1	60.3255	0.320	2	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H){1|C<3>,2|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	60.7258	0.000	1	60.7258	0.000	1	60.3255	0.320	2	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H){1|H<1>,5|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,2|C<4>,2|O<2>}	59.3559	0.000	1	59.3843	0.002	2	59.3843	0.002	2	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H){1|H<1>,5|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|H<1>,2|O<2>,4|C<4>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,2|C<4>,2|O<2>}	59.4128	0.000	1	59.3843	0.002	2	59.3843	0.002	2	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1: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]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H){1|O<2>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|N<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	59.7825	0.000	1	59.7825	0.000	1	59.7825	0.000	1	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:Br-1:Br-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)	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)	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){2|C<4>,2|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>}	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>}	58.9911	0.000	1	58.9911	0.000	1	58.9911	0.000	1	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:Br-1:Br-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)	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)	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){1|C<3>,2|C<4>,4|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>}	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>}	59.1433	0.000	1	59.1433	0.000	1	59.1433	0.000	1	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,3|H<1>,4|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<2>,5|C<4>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,1|O<2>,3|C<4>}	59.5801	0.364	5	59.5801	0.132	5	59.5801	0.132	5	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<2>,1|H<1>,1|O<2>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H){1|C<2>,2|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	59.6025	0.000	1	59.6025	0.000	1	59.2603	0.234	2	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H){1|C<3>,2|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	58.9181	0.000	1	58.9181	0.000	1	59.2603	0.234	2	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H){1|H<1>,5|C<4>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,2|C<4>,2|O<2>}	59.1513	0.000	1	59.1513	0.000	1	59.1513	0.000	1	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<2>,5|C<4>}	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,3|H<1>,4|C<4>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,1|O<2>,3|C<4>}	59.9350	0.364	5	59.9350	0.132	5	59.9350	0.132	5	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,1|O<2>,3|C<4>}	60.1223	0.000	1	60.1223	0.000	1	59.6427	0.460	2	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,1|O<2>,3|C<4>}	59.1630	0.000	1	59.1630	0.000	1	59.6427	0.460	2	59.6602	0.183	29	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4: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]C[5]CN)(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[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){1|F<1>,3|H<1>}	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[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>}	60.3401	0.000	1	60.3401	0.000	1	60.3401	0.000	1	60.5273	0.202	5	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4: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]O[5]CC)(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[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){1|C<3>,1|H<1>}	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[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>}	61.1978	0.000	1	61.1978	0.000	1	61.1978	0.000	1	60.5273	0.202	5	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]CC)(H)	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){1|C<4>,3|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[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>}	60.3418	0.000	1	60.3418	0.000	1	60.3418	0.000	1	60.5273	0.202	5	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-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)(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)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(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)(H){1|C<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]H)(C[5]N[5]HH)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,6|H<1>}	60.3785	0.495	2	60.3785	0.245	2	60.3785	0.245	2	60.5273	0.202	5	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	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){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[3](C[3,5]C[3,5]C[5]H)2(COO)2{1|C<4>,4|H<1>}	60.5887	0.208	2	60.5887	0.043	2	60.5887	0.043	2	60.5737	0.088	6	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	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[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[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){2|H<1>,5|C<3>}	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[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>}	60.3220	0.103	2	60.3220	0.011	2	60.5661	0.132	4	60.5737	0.088	6	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	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[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[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){2|H<1>,3|C<3>}	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[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>}	60.8103	0.385	2	60.8103	0.148	2	60.5661	0.132	4	60.5737	0.088	6	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CH3)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3,5]C[5]H)2(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	59.6006	0.394	8	59.6006	0.155	8	59.6006	0.155	8	59.6895	0.198	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H){1|C<3>,2|C<4>,2|H<1>}	59.6119	0.000	1	59.6119	0.000	1	59.6119	0.000	1	59.6895	0.198	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H)	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H){1|C<3>,2|C<4>,2|H<1>}	60.4789	0.000	1	60.4789	0.000	1	60.4789	0.000	1	59.6895	0.198	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HN)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CH3)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|N<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HN)(H){4|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(CH3)2{1|C<4>,1|N<3>,3|H<1>}	60.1159	0.000	1	60.1159	0.000	1	59.9592	0.114	4	59.9592	0.114	4	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HN)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CH3)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HN)(H){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){1|N<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(CH3)2{1|C<4>,1|N<3>,3|H<1>}	59.4526	0.000	1	59.4526	0.000	1	59.9592	0.114	4	59.9592	0.114	4	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CCHH)(CH3)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3,5]C[5]H)2(CCHH)(CH3){1|C<4>,2|H<1>,2|O<2>}	60.1341	0.021	2	60.1341	0.000	2	59.9592	0.114	4	59.9592	0.114	4	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	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](C[3,5]C[5,5]C[3]O)(C[3]C[3,5]HH)(C[5]C[5,5]HH)(H)	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	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>}	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>}	59.0267	0.090	2	59.0267	0.008	2	59.0267	0.008	2	59.0267	0.008	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:2:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	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](C[3,5]C[3]C[5]O)(C[3]C[3,5]CH)(C[5]C[5]HH)(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[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){1|C<3>,1|O<2>,2|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[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>}	60.9528	0.000	1	60.9528	0.000	1	60.9528	0.000	1	60.9528	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:2:	4:4:4:4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-2:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]N[5]HH)(CC)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]N[5]HH)(CC){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)2{1|N<3>,4|H<1>}	61.2730	0.000	1	61.2730	0.000	1	61.2730	0.000	1	61.2730	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H){1|C<4>,1|H<1>,3|C<3>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|C<4>,3|C<3>,5|H<1>}	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{2|C<3>,2|C<4>,3|H<1>}	59.9905	0.000	1	59.9905	0.000	1	59.9905	0.000	1	60.0048	2.749	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-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](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HN)(H)	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[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[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>}	60.4429	0.000	1	60.4429	0.000	1	59.4920	6.573	4	60.0048	2.749	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-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](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]CC)(H)	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[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[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>}	55.6649	0.000	1	55.6649	0.000	1	59.4920	6.573	4	60.0048	2.749	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-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](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	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[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[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>}	61.0544	0.000	1	61.0544	0.000	1	59.4920	6.573	4	60.0048	2.749	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-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](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	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[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[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>}	60.8057	0.000	1	60.8057	0.000	1	59.4920	6.573	4	60.0048	2.749	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:N-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(NOO)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(NOO){2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{2|C<4>,3|H<1>}	60.8436	0.000	1	60.8436	0.000	1	60.8436	0.000	1	60.0048	2.749	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-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](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	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[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[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>}	60.3293	0.000	1	60.3293	0.000	1	60.3293	0.000	1	60.0048	2.749	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:N-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(NOO)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|H<1>,3|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]HH)(NOO){2|H<1>,4|C<3>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{1|C<3>,1|C<4>,3|H<1>}	60.4924	0.000	1	60.4924	0.000	1	60.4924	0.000	1	60.0048	2.749	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-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](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[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[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[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>}	60.4197	0.000	1	60.4197	0.000	1	60.4197	0.000	1	60.0048	2.749	9	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:H-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](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(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[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){1|S<4>,2|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[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>}	62.1620	0.000	1	62.1620	0.000	1	62.1620	0.000	1	61.2091	0.685	3	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C-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)	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[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){1|C<4>,1|N<3>,2|C<3>,2|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[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>}	60.7932	0.000	1	60.7932	0.000	1	60.7932	0.000	1	61.2091	0.685	3	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:3:1:	C[3]-4:C[3,5]-4:C[5]-4:H-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](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(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)	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[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[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>}	60.6721	0.000	1	60.6721	0.000	1	60.6721	0.000	1	61.2091	0.685	3	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[3,5]HH)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H){4|C<3>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[3,5]HH)(C[6a]C[6a]2){2|C<4>,2|H<1>,3|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H){2|C<4>,2|H<1>,3|C<3>}	60.4660	0.000	1	60.4660	0.000	1	60.4660	0.000	1	60.6277	0.052	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-4:H-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](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	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[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[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>}	60.7893	0.000	1	60.7893	0.000	1	60.7893	0.000	1	60.6277	0.052	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5,5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]3)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]3)(H){1|C<4>,1|O<1>,1|S<2>,6|H<1>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|O<1>,2|C<4>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2{1|C<3>,2|C<4>,2|H<1>}	59.5559	0.000	1	59.5559	0.000	1	59.5559	0.000	1	60.2349	1.542	11	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5,5]C[5]2O[5])(C[3]C[3,5]HH)(CH3)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<4>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5,5]C[5]2O[5])(C[3]C[3,5]HH)(CH3){2|C<3>,6|H<1>}	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|O<2>,2|C<4>,2|H<1>}	62.4522	1.796	2	62.4522	3.226	2	62.4522	3.226	2	60.2349	1.542	11	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(CH3)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(CH3){2|C<3>,4|H<1>}	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>,2|C<4>,2|H<1>}	59.6967	0.000	1	59.6967	0.000	1	59.6967	0.000	1	60.2349	1.542	11	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]HH)(CH3)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)(H)2	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]HH)(CH3){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	59.9401	0.057	2	59.9401	0.003	2	59.9401	0.003	2	60.2349	1.542	11	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(H){2|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	59.8468	0.000	1	59.8468	0.000	1	59.8468	0.000	1	60.2349	1.542	11	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]O[6]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]HH)(CCCH)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[5,6]C[5,6]O[6]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]HH)(CCCH){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	59.6677	0.156	2	59.6677	0.024	2	59.6749	0.011	4	60.2349	1.542	11	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5]C[6]O[6])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[5,6]C[5]C[6]O[6])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<3>,1|C<4>,6|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	59.6821	0.085	2	59.6821	0.007	2	59.6749	0.011	4	60.2349	1.542	11	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:C[3,5]-4:N-3:H-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HN)(C[5]S[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HN)(C[5]S[5]HH)(H){1|C<3>,1|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO){1|C<3>,1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H){1|C<3>,1|S<2>,3|H<1>}	61.0562	0.000	1	61.0562	0.000	1	61.0562	0.000	1	60.8358	0.031	5	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|S<4>,3|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,7|H<1>}	60.8673	0.000	1	60.8673	0.000	1	60.7807	0.021	4	60.8358	0.031	5	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|S<4>,3|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,7|H<1>}	60.6423	0.000	1	60.6423	0.000	1	60.7807	0.021	4	60.8358	0.031	5	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	60.8066	0.188	2	60.8066	0.035	2	60.7807	0.021	4	60.8358	0.031	5	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:1:	4:4:4:4:	4:4:4:3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:C[6]-4:C-3:	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[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[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){1|O<2>,3|C<4>,3|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[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>}	60.6445	1.078	2	60.6445	1.162	2	60.6445	1.162	2	60.6445	1.162	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:2:	3:4:4:1:	4:4:3:2:	C[3,5]-4:C[5]-4:C[3]-4:C-2:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	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[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[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){4|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[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>}	60.5342	0.000	1	60.5342	0.000	1	60.5342	0.000	1	60.5342	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:2:	4:4:4:1:	4:4:1:1:	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:C[3,5]-4:H-1:H-1:	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)	C[3](C[3,5]C[3,5]C[5,5]O)(C[3,5]C[3,5]C[5]H)(H)2	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>}	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>}	61.0513	0.119	2	61.0513	0.014	2	61.0513	0.014	2	61.0513	0.014	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:2:	4:4:4:1:	4:4:3:1:	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[3,5]-4:C-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)	C[3,5](C[3,5]C[3]C[5]O)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	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){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>}	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>}	60.7407	0.000	1	60.7407	0.000	1	60.7407	0.000	1	60.7407	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:2:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3]-4:C[5]-4:C-2:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]N[5]HH)(CC)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]N[5]HH)(CC){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]N[5]HH)(H){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)2{1|N<3>,4|H<1>}	58.6359	0.000	1	58.6359	0.000	1	58.6359	0.000	1	58.6359	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:2:	4:4:4:4:	4:4:1:1:	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[3,5]-4:H-1:H-1:	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)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]2O)(H)2	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>}	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>}	61.1186	0.052	2	61.1186	0.003	2	61.1186	0.003	2	61.1186	0.003	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:C[5]-3:	C[5,6a]-3:C[3]-4:C[3,5]-4:C[5]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	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]HH)(C[5]C[5]O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(C[6a]C[6a]2)(H)	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]HH)(C[5]C[5]O){1|N<3>,2|O<1>,5|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]N[5]O){1|N<3>,1|O<1>,4|H<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]2)(C[6a]C[6a]2)(H){1|Br<1>,2|N<3>,2|O<1>,3|H<1>,5|C<3>}	58.0576	0.000	1	58.0576	0.000	1	58.0576	0.000	1	58.0576	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:3:4:1:	4:4:3:1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,6a]-3:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	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[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[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){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[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>}	59.5595	0.000	1	59.5595	0.000	1	59.5595	0.000	1	59.5595	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H)	C[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|O<2>,3|C<3>,5|H<1>}	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,2|H<1>,3|C<3>}	60.3253	0.000	1	60.3253	0.000	1	60.3253	0.000	1	60.3253	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:3:2:	4:4:4:1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3]-4:C[6a]-3:O[5]-2:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5](C[3,5]C[6a]C[3]O[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(O[5]N[5])	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[6a]O[5])(CH3)(H)	C[3,5](C[3,5]C[6a]C[3]O[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2){1|C<4>,2|H<1>,6|C<3>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(O[5]N[5]){1|C<4>,3|H<1>,5|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[6a]O[5])(CH3)(H){1|H<1>,1|N<3>,5|C<3>}	60.5198	0.000	1	60.5198	0.000	1	60.5198	0.000	1	60.5198	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:3:3:	4:4:3:1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3]-4:C[5]-3:C[6a]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,5]C[5,6a]2N[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,5]C[5,6a]2N[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){10|C<3>,1|N<2>,2|H<1>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5])(C[6a]C[6a]2){10|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,9|C<3>}	60.2681	0.102	2	60.2681	0.010	2	60.2681	0.010	2	60.2681	0.010	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:3:4:	4:4:3:1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[5,5]C[5,6a]C[5]N[5])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[5,5]C[5,6a]C[5]N[5])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,5|H<1>,8|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)(C[5]N[5]HH){1|C<4>,3|H<1>,8|C<3>}	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H){1|N<4>,4|H<1>,8|C<3>}	59.6962	0.000	1	59.6962	0.000	1	59.6962	0.000	1	59.6962	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|C<4>,3|C<3>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H){1|C<4>,1|H<1>,3|C<3>}	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{2|C<3>,2|C<4>,3|H<1>}	59.0898	0.000	1	59.0898	0.000	1	59.0898	0.000	1	58.7740	0.208	6	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	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[3,5]-4:H-1: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[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[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>}	57.9734	0.000	1	57.9734	0.000	1	58.4960	0.546	2	58.7740	0.208	6	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	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[3,5]-4:H-1:H-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[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[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>}	59.0185	0.000	1	59.0185	0.000	1	58.4960	0.546	2	58.7740	0.208	6	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	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:C[3,5]-4:H-1:H-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[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2	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[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>}	58.6152	0.000	1	58.6152	0.000	1	58.6152	0.000	1	58.7740	0.208	6	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:N-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(NOO)	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(NOO){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{2|C<4>,3|H<1>}	59.2333	0.000	1	59.2333	0.000	1	59.2333	0.000	1	58.7740	0.208	6	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	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:C[3,5]-4:H-1:H-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[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[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>}	58.7141	0.000	1	58.7141	0.000	1	58.7141	0.000	1	58.7740	0.208	6	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:3:1:	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[3,5]-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)(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[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){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[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>}	58.8371	0.000	1	58.8371	0.000	1	58.8371	0.000	1	59.3957	0.624	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-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)	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[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){1|C<4>,1|N<3>,3|C<3>,5|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[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>}	59.9543	0.000	1	59.9543	0.000	1	59.9543	0.000	1	59.3957	0.624	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:4:1:	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[3,5]-4:C-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)(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[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(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[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>}	59.0163	0.000	1	59.0163	0.000	1	59.0163	0.000	1	59.2334	0.094	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[3,5]HH)(C[6a]C[6a]2)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[3,5]HH)(C[6a]C[6a]2){2|C<4>,2|H<1>,3|C<3>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H){4|C<3>,5|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H){2|C<4>,2|H<1>,3|C<3>}	59.4504	0.000	1	59.4504	0.000	1	59.4504	0.000	1	59.2334	0.094	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	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[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[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){1|N<2>,2|C<4>,3|H<1>,7|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[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>}	59.3176	0.000	1	59.3176	0.000	1	59.9194	0.724	2	60.1121	0.279	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	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[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[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){2|C<4>,4|H<1>,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[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>}	60.5213	0.000	1	60.5213	0.000	1	59.9194	0.724	2	60.1121	0.279	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	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]C[6a]H)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){2|C<4>,2|O<1>,3|H<1>,8|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]C[6a]H)(C[6a]C[6a]2){2|C<4>,4|H<1>,8|C<3>}	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,3|H<1>,8|C<3>}	59.4471	0.000	1	59.4471	0.000	1	60.0752	0.789	2	60.1121	0.279	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	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]C[6a]H)(C[6a]C[6a]2)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(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]C[6a]H)(C[6a]C[6a]2){2|C<4>,4|H<1>,8|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){2|C<4>,2|O<1>,3|H<1>,8|C<3>}	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,3|H<1>,8|C<3>}	60.7032	0.000	1	60.7032	0.000	1	60.0752	0.789	2	60.1121	0.279	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	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[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[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){2|C<4>,4|H<1>,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[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>}	60.6197	0.000	1	60.6197	0.000	1	60.6197	0.000	1	60.1121	0.279	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	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]C[6a]H)(C[6a]C[6a]2)	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]C[6a]H)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(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]C[6a]H)(C[6a]C[6a]2){2|C<4>,4|H<1>,8|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]C[6a]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,2|C<4>,3|H<1>,8|C<3>}	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,3|H<1>,8|C<3>}	60.2146	0.000	1	60.3924	0.063	2	60.3924	0.063	2	60.1121	0.279	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	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]C[6a]H)(C[6a]C[6a]2)	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]C[6a]H)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(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]C[6a]H)(C[6a]C[6a]2){3|C<4>,4|H<1>,7|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]C[6a]H)(C[6a]C[6a]2){1|N<3>,1|O<2>,2|C<4>,4|H<1>,8|C<3>}	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|N<3>,2|C<4>,3|H<1>,7|C<3>}	60.5703	0.000	1	60.3924	0.063	2	60.3924	0.063	2	60.1121	0.279	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:3:	4:4:3:1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	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[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[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){1|N<3>,1|O<1>,2|C<4>,3|H<1>,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[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>}	60.1151	0.000	1	60.1151	0.000	1	60.1151	0.000	1	60.1121	0.279	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:3:	4:4:3:1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	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]C[6a]H)(C[6a]C[6a]2)	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]C[6a]H)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(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]C[6a]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,2|C<4>,3|H<1>,8|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]C[6a]H)(C[6a]C[6a]2){2|C<4>,4|H<1>,8|C<3>}	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,3|H<1>,8|C<3>}	60.1649	0.000	1	59.8062	0.257	2	59.8062	0.257	2	60.1121	0.279	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:3:	4:4:3:1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	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]C[6a]H)(C[6a]C[6a]2)	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]C[6a]H)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(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]C[6a]H)(C[6a]C[6a]2){1|N<3>,1|O<2>,2|C<4>,4|H<1>,8|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]C[6a]H)(C[6a]C[6a]2){3|C<4>,4|H<1>,7|C<3>}	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|N<3>,2|C<4>,3|H<1>,7|C<3>}	59.4475	0.000	1	59.8062	0.257	2	59.8062	0.257	2	60.1121	0.279	10	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:3:	4:4:4:4:	4:4:3:1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	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[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[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){2|C<4>,2|O<1>,3|H<1>,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[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>}	59.7354	0.000	1	59.7354	0.000	1	59.7354	0.000	1	59.7354	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	3:4:4:1:	4:4:4:1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	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)	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)	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){4|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>}	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>}	60.6807	0.000	1	60.6807	0.000	1	60.6807	0.000	1	60.6807	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(SC[6a]OO)	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H)	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2{1|H<1>,2|C<4>}	58.4350	0.296	2	58.4350	0.088	2	58.5845	0.111	3	58.5845	0.111	3	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(SC[6a]OO)	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H)	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(SC[6a]OO){1|H<1>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H){1|N<3>,1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2{1|C<4>,1|H<1>,1|N<3>}	58.8837	0.000	1	58.8837	0.000	1	58.5845	0.111	3	58.5845	0.111	3	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[5,6]-4:C[3,5]-4:C[3]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH)	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H)	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H)	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH){1|C<3>,1|O<2>,3|H<1>}	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	59.8797	0.353	2	59.8797	0.124	2	59.8797	0.124	2	59.8797	0.124	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:3:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	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](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	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[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[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>}	60.3607	0.000	1	60.3607	0.000	1	60.3607	0.000	1	60.3607	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:3:4:	4:4:1:1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(CC3)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]C[5]HH)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(CC3){1|O<1>,2|H<1>,4|C<3>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]C[5]HH){1|O<1>,3|C<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(H)2{3|H<1>,4|C<3>}	58.7398	0.000	1	58.7398	0.000	1	58.7398	0.000	1	59.4840	1.108	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:3:4:	4:4:1:1:	C[5,5]-4:C[3,5]-4:C[3]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(CH3)	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO){3|C<3>}	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|H<1>,3|C<3>}	60.2283	0.000	1	60.2283	0.000	1	60.2283	0.000	1	59.4840	1.108	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3]-4:C[5,5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]3)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|O<1>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]3)(H){1|C<4>,1|O<1>,1|S<2>,6|H<1>}	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<3>,2|C<4>,2|H<1>}	59.8747	0.000	1	59.8747	0.000	1	59.8747	0.000	1	59.7090	1.609	14	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:C-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](C[3,5]C[3]C[5]F)(C[3]C[3,5]HH)(C[5]O[5]CH)(CHHO)	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	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>}	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>}	58.9432	0.000	1	58.9432	0.000	1	58.9432	0.000	1	59.7090	1.609	14	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO)	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO){1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H){1|C<2>,1|H<1>,2|C<3>,2|O<2>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	59.6341	0.282	2	59.6341	0.080	2	59.8001	0.122	3	59.7090	1.609	14	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|C<3>,1|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(H){2|C<3>,4|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>,2|C<4>,2|H<1>}	60.1321	0.000	1	60.1321	0.000	1	59.8001	0.122	3	59.7090	1.609	14	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]HH)(CCCH)	C[3,5](C[5,6]C[5,6]O[6]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]HH)(CCCH){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[5,6]C[5,6]O[6]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	60.4361	0.086	2	60.4361	0.007	2	60.2792	0.037	4	59.7090	1.609	14	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	C[3,5](C[5,6]C[5]C[6]O[6])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|C<4>,1|O<2>,2|H<1>}	C[3,5](C[5,6]C[5]C[6]O[6])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<3>,1|C<4>,6|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	60.1222	0.077	2	60.1222	0.006	2	60.2792	0.037	4	59.7090	1.609	14	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[5,5]C[5]2O[5])(C[3]C[3,5]HH)(CH3)	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5,5]C[5]2O[5])(C[3]C[3,5]HH)(CH3){2|C<3>,6|H<1>}	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|O<2>,2|C<4>,2|H<1>}	57.5493	2.313	2	57.5493	5.351	2	57.5493	5.351	2	59.7090	1.609	14	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]HH)(CH3)	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)(H)2	C[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]HH)(CH3){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	59.9153	0.197	2	59.9153	0.039	2	59.9153	0.039	2	59.7090	1.609	14	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(CH3)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(CH3){2|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,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|C<3>,2|C<4>,2|H<1>}	61.6625	0.000	1	61.6625	0.000	1	61.6625	0.000	1	59.7090	1.609	14	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|S<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,7|H<1>}	59.7988	0.000	1	59.7988	0.000	1	59.8766	0.012	2	59.8766	0.012	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|S<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,7|H<1>}	59.9544	0.000	1	59.9544	0.000	1	59.8766	0.012	2	59.8766	0.012	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:3:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6]-4:C-3:	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[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[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){1|O<2>,2|C<4>,4|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[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>}	59.2818	0.365	2	59.2818	0.133	2	59.2818	0.133	2	59.2818	0.133	2	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:2:	4:4:1:1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	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](C[3,5]C[3,5]C[3]O)(C[5]C[3,5,6]HH)(C[3]C[3,5]HH)(CH3)	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	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>}	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>}	59.1669	0.000	1	59.1669	0.000	1	59.1669	0.000	1	59.1669	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	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[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[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){2|C<4>,2|H<1>,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[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>}	61.0751	0.000	1	61.0751	0.000	1	61.0751	0.000	1	61.0751	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	C[3](C[3,5]C[3,5]2C[5])(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH){1|N<3>,1|S<4>,2|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|S<4>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]2C[5])(C[3,5]C[3,5]C[5]C)(H)2{1|N<3>,3|C<4>,4|H<1>}	59.4313	0.067	2	59.4313	0.005	2	59.4313	0.005	2	59.8853	0.089	8	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]2C[5])(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|S<4>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH){1|N<3>,1|S<4>,2|C<4>,6|H<1>}	C[3](C[3,5]C[3,5]2C[5])(C[3,5]C[3,5]C[5]C)(H)2{1|N<3>,3|C<4>,4|H<1>}	60.1452	0.171	2	60.1452	0.029	2	60.1452	0.029	2	59.8853	0.089	8	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[5]HH)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	C[3](C[3,5]C[3,5]C[5]C)2(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[5]HH){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|S<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)2(H)2{1|N<3>,4|H<1>}	59.9554	0.000	2	59.9554	0.000	2	59.9822	0.001	4	59.8853	0.089	8	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1: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)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[5]HH)	C[3](C[3,5]C[3,5]C[5]C)2(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[5]HH){1|S<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)2(H)2{1|N<3>,4|H<1>}	60.0091	0.000	2	60.0091	0.000	2	59.9822	0.001	4	59.8853	0.089	8	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3]	4:4:4:4:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3]-4:N[5]-4:C-4:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(N[5]C[5]CH)(CH3)	C[3,5](C[3,5]C[3]N[5]C)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(CH3)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]N[5]C)(CH3)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(N[5]C[5]CH)(CH3){1|C<3>,3|H<1>}	C[3,5](C[3,5]C[3]N[5]C)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]N[5]C)(CH3)(H){1|C<3>,2|C<4>,2|H<1>}	60.6381	0.000	1	60.6381	0.000	1	60.6381	0.000	1	60.6381	0.000	1	59.9196	0.988	311	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5,6]	4:4:3:1:	4:4:3:3:	4:4:4:4:	C[3,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,5]-4:C[5]-4:C[6]-4:	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[5]C[5]O)(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)	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[5]C[5]O)(H){2|C<4>,3|C<3>,6|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<1>,2|C<3>,2|C<4>,7|H<1>}	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	58.3006	0.000	1	58.3006	0.000	1	58.3006	0.000	1	58.3006	0.000	1	58.9812	0.847	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5,6]	4:4:3:1:	4:4:4:1:	4:4:4:2:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:O-2:	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)	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)	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){1|H<1>,1|O<2>,4|C<4>}	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>}	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>}	58.3732	0.000	1	58.3732	0.000	1	58.3732	0.000	1	58.3732	0.000	1	58.9812	0.847	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5,6]	4:4:3:3:	4:4:3:1:	4:4:4:1:	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:C[3,6]-4:C[5,6]-4: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]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[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[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[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>}	58.2577	0.000	1	58.2577	0.000	1	58.2577	0.000	1	58.2577	0.000	1	58.9812	0.847	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5,6]	4:4:3:3:	4:4:4:1:	4:4:4:1:	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:C[3,6]-4:C[5,6]-4: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]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[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[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[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>}	58.4711	0.157	2	58.4711	0.025	2	58.4711	0.025	2	58.4711	0.025	2	58.9812	0.847	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5,6]	4:4:3:4:	4:4:4:1:	4:4:3:4:	C[3,5,6]-4:C[3,6]-4:C[5,6a]-3:C-4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:N[5]-3:C[6]-4:	C[3,5](C[3,5,6]C[3,6]C[6]N[5])(C[3,6]C[3,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CCHH)	C[3,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5,6a]C)(C[6]C[5,6]HH)(H)	C[3,5,6](C[3,5]C[5,6a]C[3,6]C)(C[3,6]C[3,5]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)	C[3,5](C[3,5,6]C[3,6]C[6]N[5])(C[3,6]C[3,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CCHH){2|C<4>,3|C<3>,5|H<1>}	C[3,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5,6a]C)(C[6]C[5,6]HH)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[3,5,6](C[3,5]C[5,6a]C[3,6]C)(C[3,6]C[3,5]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	59.0047	0.000	1	59.0047	0.000	1	59.0047	0.000	1	59.0047	0.000	1	58.9812	0.847	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5,6]	4:4:3:4:	4:4:4:1:	4:4:4:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4: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]C[5]O)(SC[6a]OO)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]HH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]C)(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]C[5]O)(SC[6a]OO){1|C<4>,2|C<3>,4|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]S)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]C)(H){1|C<3>,1|O<1>,5|H<1>}	58.2852	0.397	2	58.2852	0.158	2	58.2852	0.158	2	58.2852	0.158	2	58.9812	0.847	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5,6]	4:4:3:4:	4:4:4:1:	4:4:4:4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]CH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH){4|H<1>,5|C<4>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]CH)(H){1|C<3>,2|C<4>,6|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]C[5]HH)(C[6]C[6]CH){3|C<4>,4|H<1>}	59.3282	0.000	1	59.3282	0.000	1	59.3282	0.000	1	59.3282	0.000	1	58.9812	0.847	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5,6]	4:4:4:1:	4:4:4:1:	4:4:4:3:	C[3,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-3:	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HO)(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CC)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]C)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HO)(H){1|C<3>,4|C<4>,4|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CC)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]C){1|O<2>,3|C<4>,4|H<1>}	59.8498	0.000	1	59.8498	0.000	1	59.8498	0.000	1	59.8498	0.000	1	58.9812	0.847	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5,6]	4:4:4:4:	4:4:3:1:	4:4:4:3:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-3:	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HN)(CCHH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]C)(H)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HN)(CCHH){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|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]C[5]HO)(C[6]C[6]H){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	60.9854	0.000	1	60.9854	0.000	1	60.9854	0.000	1	60.9854	0.000	1	58.9812	0.847	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5,6]	4:4:4:4:	4:4:4:1:	4:4:3:3:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-3:C[6]-3:	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]P[5]HH)(CH3)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]B[6]HH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]P[5]C)(C[6]O[6]O)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]P[5]HH)(CH3){1|B<4>,1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]B[6]HH)(H){1|P<4>,2|H<1>,2|O<2>,3|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]P[5]C)(C[6]O[6]O){1|B<4>,2|C<4>,4|H<1>}	60.1619	0.000	1	60.1619	0.000	1	60.1619	0.000	1	60.1619	0.000	1	58.9812	0.847	12	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5]	4:3:4:1:	4:3:4:3:	4:4:4:1:	C[3,6]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[6,6a]-3:C[3,5]-4:C[6]-3:	C[3,6]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]C[5]H)(H)	C[3,6](C[3,5]C[5,6a]C[3,5]H)(C[6,6a]C[6,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[6]O[6]N)	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[3,5]C[5,6a]C[3,6]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]C[5]H)(H){1|N<2>,1|O<2>,3|H<1>,4|C<3>}	C[3,6](C[3,5]C[5,6a]C[3,5]H)(C[6,6a]C[6,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[6]O[6]N){1|C<4>,3|H<1>,4|C<3>}	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[3,5]C[5,6a]C[3,6]H)(C[5]C[5,6a]HH)(H){1|N<2>,1|O<2>,4|C<3>}	63.3579	1.412	2	63.3579	1.994	2	63.3579	1.994	2	63.3579	1.994	2	61.5378	5.148	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5]	4:4:3:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3,6]-4:C[5,6]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-4:	C[3,5]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H)	C[3,6](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6]C[6]HH)2	C[3,5](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5,6]HH)(H)	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H){5|C<4>,7|H<1>}	C[3,6](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6]C[6]HH)2{1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[3,5](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5,6]HH)(H){4|C<4>,4|H<1>}	59.4033	0.000	1	59.4033	0.000	1	59.4033	0.000	1	59.4033	0.000	1	61.5378	5.148	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[3,5]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-4:	C[3,5]-4:C[3,6]-4:C[5,6]-3:H-1:	C[3,5](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5,6]HH)(H)	C[3,6](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6]C[6]HH)2	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H)	C[3,5](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5,6]HH)(H){4|C<4>,4|H<1>}	C[3,6](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6]C[6]HH)2{1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H){5|C<4>,7|H<1>}	60.0321	0.000	1	60.0321	0.000	1	60.0321	0.000	1	60.0321	0.000	1	61.5378	5.148	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3,6]	C[3,6]	3:4:4:3:	4:4:4:1:	4:4:4:1:	C[5,6a]-3:C[3,6]-4:C[3,6]-4:C[5]-3:	C[3,5]-4:C[3,6]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[6]-4:H-1:	C[3,5](C[5,6a]C[5,6a]N[6a])(C[3,6]C[3,6]C[6]H)2(C[5]C[5]H)	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(H)	C[3,5](C[5,6a]C[5,6a]N[6a])(C[3,6]C[3,6]C[6]H)2(C[5]C[5]H){1|N<2>,4|C<3>,4|H<1>}	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(H){1|N<2>,3|C<3>,4|H<1>}	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(H){1|N<2>,3|C<3>,4|H<1>}	57.7550	0.110	2	57.7550	0.012	2	57.7550	0.012	2	57.7550	0.012	2	57.7550	0.012	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	3:4:4:1:	4:4:3:3:	4:4:2:1:	C[5,6a]-3:C[3]-4:C[3,5]-4:H-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[3,5](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[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[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[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>}	59.9525	0.000	1	59.9525	0.000	1	59.9525	0.000	1	59.9525	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	3:4:4:1:	4:4:4:1:	4:4:3:1:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	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[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H)	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)	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>}	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>}	60.9473	0.000	1	60.9473	0.000	1	60.9473	0.000	1	60.9473	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	3:4:4:3:	4:4:1:1:	4:4:4:1:	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:C[5]-4:C[3]-4:H-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[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[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[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>}	57.6292	0.000	1	57.6292	0.000	1	57.6292	0.000	1	57.6292	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	3:4:4:3:	4:4:3:1:	4:4:3:2:	C[5,6a]-3:C[3,5]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S[5]-2:	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)	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)	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){1|N<2>,1|O<1>,2|H<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>}	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>}	58.2406	0.000	1	58.2406	0.000	1	58.2406	0.000	1	58.2406	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	3:4:4:3:	4:4:3:1:	4:4:4:3:	C[5,6a]-3:C[3]-4:C[3,5]-4:C[5]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C[5]-3:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(C[6a]C[6a]2)(H)	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]HH)(C[5]C[5]O)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]N[5]O){1|N<3>,1|O<1>,4|H<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]2)(C[6a]C[6a]2)(H){1|Br<1>,2|N<3>,2|O<1>,3|H<1>,5|C<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]HH)(C[5]C[5]O){1|N<3>,2|O<1>,5|C<3>}	59.2738	0.000	1	59.2738	0.000	1	59.2738	0.000	1	59.2738	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:3:4:3:	4:4:1:1:	4:4:4:1:	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:C[5]-4:C[3]-4:H-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[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[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[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>}	58.4274	0.000	1	58.4274	0.000	1	58.4274	0.000	1	58.4274	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:2:1:	4:4:3:1:	4:4:4:1:	C[3,5]-4:C[3]-4:O[5]-2:H-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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H)	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[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[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>}	62.4742	0.000	1	62.4742	0.000	1	62.4742	0.000	1	62.4742	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:2:1:	4:4:3:3:	4:4:3:1:	C[3]-4:C[3,5]-4:O[5]-2:H-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[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H)	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[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[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>}	61.8608	0.000	1	61.8608	0.000	1	61.8608	0.000	1	61.8608	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:2:1:	4:4:3:3:	4:4:4:1:	C[3]-4:C[3,5]-4:O[5]-2:H-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[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H)	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[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[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>}	61.3719	0.000	1	61.3719	0.000	1	61.3719	0.000	1	61.3719	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:2:3:	3:4:4:3:	4:4:4:3:	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[5,6]-4:C[3]-4:C[3,5]-4: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)	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[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[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>}	61.4311	0.000	1	61.4311	0.000	1	61.4311	0.000	1	61.4311	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:2:4:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[3]-4:O[5]-2:C-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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO)	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)	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>}	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>}	58.7284	0.000	1	58.7284	0.000	1	58.7284	0.000	1	58.7284	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:2:4:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	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[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[3,5])(CH3)	C[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[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[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>}	60.3935	0.118	2	60.3935	0.014	2	60.3935	0.014	2	60.3935	0.014	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:1:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:H-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[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H)	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[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[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>}	60.2466	0.000	1	60.2466	0.000	1	60.2466	0.000	1	60.2466	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:1:	4:4:3:1:	4:4:3:4:	C[3,5]-4:C[3]-4:C[5]-3:H-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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	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[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[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>}	60.9461	0.000	1	60.9461	0.000	1	60.9461	0.000	1	60.0838	1.487	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:1:	4:4:3:1:	4:4:3:4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[6a]-3:C[5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[6a]C[6a]2)(C[5]N[5]HH)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H){2|H<1>,5|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[6a]C[6a]2)(C[5]N[5]HH){1|O<1>,2|H<1>,5|C<3>}	59.2215	0.000	1	59.2215	0.000	1	59.2215	0.000	1	60.0838	1.487	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:1:	4:4:3:3:	4:4:2:1:	C[3]-4:C[3,5]-4:C[5]-3:H-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[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]H)(H)	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[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[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>}	60.1698	0.000	1	60.1698	0.000	1	60.1698	0.000	1	60.1698	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:2:	4:4:3:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-3:C-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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CN)	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[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[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>}	57.8118	0.000	1	57.8118	0.000	1	57.8118	0.000	1	57.8118	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:1:1:	4:4:4:1:	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[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	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[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>}	58.1014	0.563	2	58.1014	0.317	2	58.2040	0.232	5	58.3484	0.221	9	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:1:1:	4:4:4:1:	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[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	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[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>}	58.5012	0.510	2	58.5012	0.261	2	58.2040	0.232	5	58.3484	0.221	9	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:1:1:	4:4:4:1:	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[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]O[5]HH)(H)	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[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>}	57.8146	0.000	1	57.8146	0.000	1	58.2040	0.232	5	58.3484	0.221	9	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]N)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]N){1|S<4>,2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|N<2>,1|S<4>,2|C<3>}	58.5825	0.000	1	58.5825	0.000	1	58.5256	0.303	3	58.3484	0.221	9	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]O){1|Cl<1>,1|S<4>,2|C<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<3>,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]HH)(C[5]N[5]HH)(H){1|O<1>,1|S<4>,2|C<3>}	59.0453	0.000	1	59.0453	0.000	1	58.5256	0.303	3	58.3484	0.221	9	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]O[5]O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]O[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]O[5]O){2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	57.9491	0.000	1	57.9491	0.000	1	58.5256	0.303	3	58.3484	0.221	9	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:1:1:	4:4:4:1:	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[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]S[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	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[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>}	58.5384	0.000	1	58.5384	0.000	1	58.5384	0.000	1	58.3484	0.221	9	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:3:1:	4:4:3:4:	C[3]-4:C[3,5]-4:C[6a]-3:C[5]-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[6a]C[6a]2)(C[5]N[5]O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(CH3)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(C[6a]C[6a]2)(H){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,4|C<3>}	59.7691	0.101	2	59.7691	0.010	2	59.7691	0.010	2	59.7691	0.010	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:3:1:	4:4:4:1:	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:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	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[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>}	58.2202	0.000	1	58.2202	0.000	1	59.1728	1.815	2	58.3229	0.623	10	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:3:1:	4:4:4:1:	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:C[3]-4:C[5]-4: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)	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[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[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>}	60.1255	0.000	1	60.1255	0.000	1	59.1728	1.815	2	58.3229	0.623	10	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:3:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-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[3,5](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[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[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[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>}	58.7824	0.000	1	58.7824	0.000	1	58.7824	0.000	1	58.3229	0.623	10	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:3:1:	4:4:4:1:	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]-4:C[3,5]-4:C[5]-4:H-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[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[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[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>}	57.6179	0.074	2	57.6179	0.005	2	57.7668	0.055	5	58.3229	0.623	10	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:3:1:	4:4:4:1:	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]-4:C[3,5]-4:C[5]-4:H-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[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[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[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>}	57.8660	0.264	3	57.8660	0.070	3	57.7668	0.055	5	58.3229	0.623	10	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[5]-3:N-3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-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)(NOO)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]N)(C[5]O[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(NOO){2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]N)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	58.6334	0.426	2	58.6334	0.181	2	58.6334	0.181	2	58.3229	0.623	10	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:4:1:	4:4:4:1:	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:C[3]-4:C[5]-4: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)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(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[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[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>}	58.5950	0.000	1	58.5950	0.000	1	58.5950	0.000	1	58.5950	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:3:	4:4:4:4:	4:4:4:1:	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:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]O[5]CH)(H)	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[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>}	58.6989	0.000	1	58.6989	0.000	1	58.6989	0.000	1	58.6989	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:4:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:Br-1:	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]O[5]O)(CH3)	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]C)(H)2	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){1|C<3>,1|H<1>}	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>}	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>}	58.3014	0.000	1	58.3014	0.000	1	58.3014	0.000	1	58.4290	1.349	7	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:4:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:Br-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)	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]S)(H)2	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){4|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>}	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>}	57.5691	0.450	2	57.5691	0.203	2	57.5691	0.203	2	58.4290	1.349	7	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:4:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	57.7305	0.157	2	57.7305	0.025	2	57.7305	0.025	2	58.4290	1.349	7	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:4:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]CC)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]CO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]CC){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<4>,1|O<2>,2|C<3>,3|C<4>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]CO)(H){2|C<3>,2|C<4>,2|H<1>}	60.3082	0.000	1	60.3082	0.000	1	60.0515	0.132	2	58.4290	1.349	7	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:4:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]HH){2|C<3>,6|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<4>,2|C<3>,4|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){2|C<3>,4|H<1>}	59.7947	0.000	1	59.7947	0.000	1	60.0515	0.132	2	58.4290	1.349	7	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:4:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(CCHH)	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[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[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>}	60.4032	0.000	1	60.4032	0.000	1	60.4032	0.000	1	60.4976	0.018	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:4:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3,5]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[6a]C[6a]2)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[6a]C[6a]2)(C[5]N[5]HH){1|O<1>,2|H<1>,5|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H){2|H<1>,5|C<3>}	60.5920	0.000	1	60.5920	0.000	1	60.5920	0.000	1	60.4976	0.018	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:4:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	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[3,5](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[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[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[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>}	59.9964	0.000	1	59.9964	0.000	1	59.9964	0.000	1	59.9964	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:4:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-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]O[5]HH)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]O[5]HO)(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]O[5]HH){1|O<2>,2|C<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(H){2|C<3>,2|O<2>,3|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]O[5]HO)(H){2|C<3>,2|H<1>}	59.1434	0.000	1	59.1434	0.000	1	59.1434	0.000	1	59.1434	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:4:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-3:P-4:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(PC[6a]2O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]P)(CH3)2	C[3,5](C[3,5]C[3]C[5]P)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(PC[6a]2O){4|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]P)(CH3)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]P)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	57.6563	0.000	1	57.6563	0.000	1	57.6563	0.000	1	58.1593	0.506	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:3:4:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(SC[6a]OO)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(CH3)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(CH3)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	58.6623	0.000	1	58.6623	0.000	1	58.6623	0.000	1	58.1593	0.506	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:1:1:	4:4:3:3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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){1|S<2>}	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[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>}	60.0579	0.379	2	60.0579	0.144	2	60.5578	0.822	3	60.6226	0.838	5	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:1:1:	4:4:3:3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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){1|O<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[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>}	61.5575	0.000	1	61.5575	0.000	1	60.5578	0.822	3	60.6226	0.838	5	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:1:1:	4:4:3:3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]O[5]O)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]O[5]O){2|C<3>,4|H<1>}	61.6354	0.000	1	61.6354	0.000	1	61.6354	0.000	1	60.6226	0.838	5	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:1:1:	4:4:3:3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:S[5]-3:C-3:	C[3,5](C[3,5]C[3]S[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]S[5]C)(H)2	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){1|O<1>,2|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[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>}	59.8043	0.000	1	59.8043	0.000	1	59.8043	0.000	1	60.6226	0.838	5	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:1:1:	4:4:3:4:	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]-4:C[5]-3:S-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	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)	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>}	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>}	61.1483	0.844	2	61.1483	0.712	2	61.1483	0.712	2	61.2506	0.539	5	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:1:1:	4:4:3:4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	60.9262	0.696	2	60.9262	0.485	2	60.9262	0.485	2	61.2506	0.539	5	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:1:1:	4:4:3:4:	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]-4:C[5]-3:C-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	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]O[5]O)(CH3)	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>}	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>}	62.1041	0.000	1	62.1041	0.000	1	62.1041	0.000	1	61.2506	0.539	5	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:1:1:	4:4:4:4:	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]-4:C[5]-4:C-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	C[3,5](C[3,5]C[3]C[5]F)(C[3]C[3,5]HH)(C[5]O[5]CH)(CHHO)	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>}	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>}	61.5395	0.000	1	61.5395	0.000	1	61.5395	0.000	1	60.5820	0.690	3	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO)	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H){1|C<2>,1|H<1>,2|C<3>,2|O<2>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO){1|N<3>,1|O<2>,2|H<1>}	60.1032	0.068	2	60.1032	0.005	2	60.1032	0.005	2	60.5820	0.690	3	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:2:1:	C[3,5]-4:C[5]-4:C[3]-4:H-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[3,5](C[3,5]C[3]O[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(H)	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[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[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>}	59.7601	0.000	1	59.7601	0.000	1	59.7601	0.000	1	59.7601	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[5,6]-4:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H)	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H){1|C<1>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|C<1>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H){2|C<3>,2|C<4>,2|H<1>}	59.6651	0.000	1	59.6651	0.000	1	59.6651	0.000	1	59.6651	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:3:2:	C[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	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[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[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>}	62.7765	0.000	1	62.7765	0.000	1	62.7765	0.000	1	62.7765	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:3:3:	C[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	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[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[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>}	61.3265	0.000	1	61.3265	0.000	1	60.8622	0.431	2	61.9679	0.564	10	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:3:3:	C[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	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[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[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>}	60.3979	0.000	1	60.3979	0.000	1	60.8622	0.431	2	61.9679	0.564	10	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:3:3:	C[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	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[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[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>}	61.5052	0.000	1	61.5052	0.000	1	61.5052	0.000	1	61.9679	0.564	10	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:3:3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-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)	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[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){1|O<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|O<1>,1|O<2>,3|C<3>,3|H<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){1|H<1>,3|C<3>}	62.5680	0.246	3	62.5680	0.061	3	62.2721	0.200	5	61.9679	0.564	10	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:3:3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3: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)	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[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){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|N<2>,3|C<3>,4|H<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){2|H<1>,4|C<3>}	61.8283	0.147	2	61.8283	0.022	2	62.2721	0.200	5	61.9679	0.564	10	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:3:3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:N-3:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]N)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(NOO)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]N)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,4|H<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)(NOO){2|C<3>,2|H<1>}	62.5446	0.238	2	62.5446	0.057	2	62.5446	0.057	2	61.9679	0.564	10	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]FH)(H)	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[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[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>}	60.9529	0.000	1	60.9529	0.000	1	60.9529	0.000	1	60.9529	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:4:3:	C[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	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[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[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>}	61.5838	0.000	1	61.5838	0.000	1	61.5838	0.000	1	61.4107	0.060	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:4:3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-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)	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[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){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[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>}	61.2376	0.000	1	61.2376	0.000	1	61.2376	0.000	1	61.4107	0.060	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,3|C<3>,5|H<1>}	60.9333	0.000	1	61.0335	0.020	2	61.0335	0.020	2	61.0335	0.020	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,4|C<3>,4|H<1>}	61.1337	0.000	1	61.0335	0.020	2	61.0335	0.020	2	61.0335	0.020	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:3:	4:4:2:1:	C[3]-4:C[3,5]-4:C[5]-4:H-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[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]HH)(H)	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[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[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>}	61.4884	0.000	1	61.4884	0.000	1	61.4884	0.000	1	61.4884	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:3:	4:4:3:4:	C[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	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[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[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>}	61.0604	0.000	1	61.0604	0.000	1	61.0604	0.000	1	61.0604	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:3:3:	4:4:4:4:	C[3]-4:C[3,5]-4:C[5]-4:H-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[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H)	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[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[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>}	61.6014	0.067	2	61.6014	0.004	2	61.6014	0.004	2	61.6014	0.004	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(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[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[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[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>}	59.9273	0.000	1	59.9273	0.000	1	60.5224	0.708	2	60.5224	0.708	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(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[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[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[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>}	61.1174	0.000	1	61.1174	0.000	1	60.5224	0.708	2	60.5224	0.708	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(CH3)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	60.2823	0.402	2	60.2823	0.162	2	60.2328	0.060	4	60.2328	0.060	4	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CO)(CH3)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,2|C<3>,3|O<2>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CO)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	60.1834	0.089	2	60.1834	0.008	2	60.2328	0.060	4	60.2328	0.060	4	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2{1|C<3>,1|O<1>,2|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|C<3>,2|C<4>}	61.0178	0.000	1	61.0178	0.000	1	61.0178	0.000	1	61.0178	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:3:3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]O[5]CH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2	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){1|O<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[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>}	62.3061	0.000	1	62.3061	0.000	1	62.3061	0.000	1	62.3061	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:3:4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:C[3]-4:C[5]-3:P-4:	C[3,5](C[3,5]C[3]C[5]P)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]P)(CH3)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(PC[6a]2O)	C[3,5](C[3,5]C[3]C[5]P)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]P)(CH3)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(PC[6a]2O){4|H<1>}	61.7330	0.000	1	61.7330	0.000	1	61.7330	0.000	1	61.6377	0.018	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:3:4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(CH3)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(SC[6a]OO)	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(CH3)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	61.5424	0.000	1	61.5424	0.000	1	61.5424	0.000	1	61.6377	0.018	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:3:	3:4:4:3:	4:4:2:3:	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:C[3]-4:O[5]-2: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)	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[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[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>}	60.8978	0.000	1	60.8978	0.000	1	60.8978	0.000	1	60.8978	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:3:	4:4:1:1:	4:4:4:1:	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]-4:C[5]-4: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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HN)(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[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>}	58.4445	0.000	1	58.4445	0.000	1	61.0944	14.044	2	60.5387	7.948	3	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:3:	4:4:1:1:	4:4:4:1:	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]-4:C[5]-4: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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]CC)(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[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>}	63.7443	0.000	1	63.7443	0.000	1	61.0944	14.044	2	60.5387	7.948	3	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:3:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[5]-4:C[3]-4:N-3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4: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]HH)(NOO)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(NOO){2|H<1>,4|C<3>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{1|C<3>,1|C<4>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|H<1>,3|C<3>}	59.4272	0.000	1	59.4272	0.000	1	59.4272	0.000	1	60.5387	7.948	3	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:3:	4:4:3:1:	4:4:3:1:	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]-4:C[3,5]-4:C[5]-3:H-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[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[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[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>}	59.1461	0.310	2	59.1461	0.096	2	59.1461	0.096	2	59.1461	0.096	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:3:	4:4:3:1:	4:4:4:1:	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[3]-4:C[5]-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)	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[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[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>}	59.4832	0.000	1	59.4832	0.000	1	59.4832	0.000	1	59.0748	0.864	3	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:3:	4:4:3:1:	4:4:4:1:	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]-4:C[3,5]-4:C[5]-4:H-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[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[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[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>}	58.0110	0.000	1	58.0110	0.000	1	58.8706	1.478	2	59.0748	0.864	3	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:3:	4:4:3:1:	4:4:4:1:	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]-4:C[3,5]-4:C[5]-4: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[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[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[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>}	59.7302	0.000	1	59.7302	0.000	1	58.8706	1.478	2	59.0748	0.864	3	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:1:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO){1|O<1>,2|H<1>}	C[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|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H){4|H<1>}	60.9547	0.000	1	60.9547	0.000	1	60.9547	0.000	1	60.9547	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:1:1:	4:4:3:4:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CH3)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]N)(SC[6a]OO)	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CH3){1|N<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|N<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]N)(SC[6a]OO){4|H<1>}	60.0711	0.000	1	60.0711	0.000	1	60.1516	0.013	2	60.1516	0.013	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:1:1:	4:4:3:4:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CHHO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CHHO){1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	60.2320	0.000	1	60.2320	0.000	1	60.1516	0.013	2	60.1516	0.013	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:C[3,5]-4:N-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HN)(C[5]S[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO){1|C<3>,1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H){1|C<3>,1|S<2>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HN)(C[5]S[5]HH)(H){1|C<3>,1|H<1>}	59.1196	0.000	1	59.1196	0.000	1	59.1196	0.000	1	59.3918	0.037	5	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	59.5002	0.068	2	59.4599	0.019	4	59.4599	0.019	4	59.3918	0.037	5	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,3|C<3>,5|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	59.5688	0.000	1	59.4599	0.019	4	59.4599	0.019	4	59.3918	0.037	5	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,4|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	59.2703	0.000	1	59.4599	0.019	4	59.4599	0.019	4	59.3918	0.037	5	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:3:3:	4:4:4:1:	C[3]-4:C[3,5]-4:C[5]-4:C-4:	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[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CCHH)	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[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[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>}	60.3062	0.001	2	60.3062	0.000	2	60.3062	0.000	2	60.3062	0.000	2	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(CH3)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	59.9930	0.243	2	59.9930	0.059	2	59.9483	0.032	4	59.9483	0.032	4	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CO)(CH3)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CO)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,2|C<3>,3|O<2>}	59.9036	0.171	2	59.9036	0.029	2	59.9483	0.032	4	59.9483	0.032	4	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:N[5]-4:C-4:	C[3,5](C[3,5]C[3]N[5]C)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(CH3)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]N[5]C)(CH3)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(N[5]C[5]CH)(CH3)	C[3,5](C[3,5]C[3]N[5]C)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]N[5]C)(CH3)(H){1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(N[5]C[5]CH)(CH3){1|C<3>,3|H<1>}	59.5716	0.000	1	59.5716	0.000	1	59.5716	0.000	1	59.5716	0.000	1	59.9964	2.110	123	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3,6]	3:4:4:3:	4:4:3:1:	4:4:3:3:	C[5,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	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[3,5](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[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[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[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>}	58.8398	0.000	1	58.8398	0.000	1	58.8398	0.000	1	58.8398	0.000	1	58.8398	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:3:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]HH)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]HH)2{2|C<3>,2|H<1>,2|N<2>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2{4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2{4|C<3>}	58.4650	0.000	1	58.4749	0.076	6	58.4749	0.076	6	58.4749	0.076	6	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:3:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]HH)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]HH)2{2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2{4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2{4|C<3>}	58.4769	0.308	5	58.4749	0.076	6	58.4749	0.076	6	58.4749	0.076	6	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:3:4:4:	4:4:2:2:	4:4:2:2:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:O-2:O-2:	C[3,5]-4:C[3]-4:C-2:C-2:	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CC)(C[3]C[3]OO)	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	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>}	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>}	59.6303	0.166	2	59.6303	0.028	2	59.6303	0.028	2	59.6303	0.028	2	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:3:4:4:	4:4:3:2:	4:4:3:2:	C[5]-3:C[5]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:C-3:C-2:	C[3,5]-4:C[3]-4:C-3:C-2:	C[3,5](C[5]C[5,6a]O)2(C[3]C[3]CC)2	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[3,5](C[5]C[5,6a]O)2(C[3]C[3]CC)2{2|C<3>}	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>}	58.9928	0.229	2	58.9928	0.052	2	58.9928	0.052	2	58.9928	0.052	2	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:3:4:4:	4:4:4:1:	4:4:1:1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH){2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H){4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2{4|C<3>}	57.9701	0.000	1	57.9701	0.000	1	58.4240	0.412	2	58.4240	0.412	2	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:3:4:4:	4:4:4:1:	4:4:1:1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH){2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H){4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2{4|C<3>}	58.8779	0.000	1	58.8779	0.000	1	58.4240	0.412	2	58.4240	0.412	2	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:3:4:	4:4:3:1:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[5]-3:C[3]-4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:Br-1:Br-1:	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)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H)	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){1|H<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>}	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>}	57.9743	0.007	2	57.9743	0.000	2	57.9743	0.000	2	57.9743	0.000	2	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:1:1:	4:4:1:1:	C[5,6]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6]C[5,6]C[6])(C[3]C[3]HH)2(C[5]C[5]O)	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6]C[5,6]C[6])(C[3]C[3]HH)2(C[5]C[5]O){3|C<4>,3|H<1>}	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|O<1>,2|C<4>}	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|O<1>,2|C<4>}	58.3265	0.000	1	58.3265	0.000	1	58.3265	0.000	1	57.9205	0.118	6	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]N)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]N){2|C<3>,2|H<1>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|N<3>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|N<3>,2|C<3>}	57.4361	0.000	1	57.4361	0.000	1	57.8704	0.125	4	57.9205	0.118	6	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O){1|H<1>,3|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)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]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	58.1084	0.000	1	58.1561	0.005	2	57.8704	0.125	4	57.9205	0.118	6	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O){2|C<3>,2|H<1>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)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]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	58.2037	0.000	1	58.1561	0.005	2	57.8704	0.125	4	57.9205	0.118	6	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[6a,6a]C[5,6a])(C[3]C[3]HH)2(C[5]C[5]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[6a,6a]C[5,6a])(C[3]C[3]HH)2(C[5]C[5]H){1|C<4>,3|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,3|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,3|C<3>}	57.7334	0.000	1	57.7334	0.000	1	57.8704	0.125	4	57.9205	0.118	6	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:1:1:	4:4:1:1:	C[5]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O){3|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<1>,1|O<2>,2|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<1>,1|O<2>,2|C<3>}	57.7151	0.000	1	57.7151	0.000	1	57.7151	0.000	1	57.9205	0.118	6	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	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[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[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[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>}	58.0295	0.145	3	58.0295	0.021	3	58.0382	0.018	6	57.9678	0.039	12	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	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[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[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[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>}	58.2034	0.000	1	58.0469	0.023	3	58.0382	0.018	6	57.9678	0.039	12	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	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[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[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[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>}	57.9687	0.092	2	58.0469	0.023	3	58.0382	0.018	6	57.9678	0.039	12	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:Br-1:Br-1:	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)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H)	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){1|C<4>,1|H<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>}	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>}	57.9256	0.000	1	57.9256	0.000	1	57.9256	0.000	1	57.9678	0.039	12	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]N)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]N){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,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]H)(H)2{1|N<2>,1|N<3>,4|C<3>}	57.4889	0.000	1	57.4889	0.000	1	57.8918	0.070	5	57.9678	0.039	12	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){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]H)(H)2{1|N<3>,1|O<1>,4|C<3>}	58.0610	0.103	3	57.9926	0.026	4	57.8918	0.070	5	57.9678	0.039	12	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O){1|H<1>,5|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|Cl<1>,1|H<1>,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]C[6a]H)(H)2{1|N<3>,1|O<1>,4|C<3>}	57.7872	0.000	1	57.9926	0.026	4	57.8918	0.070	5	57.9678	0.039	12	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:3:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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){1|H<1>,5|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[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>}	57.7204	0.098	2	57.7204	0.010	2	57.6501	0.057	7	57.6501	0.057	7	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:3:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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){1|C<4>,1|H<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[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>}	57.4827	0.306	2	57.5606	0.065	3	57.6501	0.057	7	57.6501	0.057	7	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:3:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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){2|H<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[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>}	57.7163	0.000	1	57.5606	0.065	3	57.6501	0.057	7	57.6501	0.057	7	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:3:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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){1|C<4>,1|H<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[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>}	57.9946	0.000	1	57.7140	0.157	2	57.6501	0.057	7	57.6501	0.057	7	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:3:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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){2|H<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[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>}	57.4334	0.000	1	57.7140	0.157	2	57.6501	0.057	7	57.6501	0.057	7	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:3:3:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-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]N[5]O)	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[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[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>}	58.9308	0.150	2	58.9308	0.023	2	58.5837	0.373	3	58.5837	0.373	3	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:3:3:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-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]N[5]O)	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[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[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>}	57.8897	0.000	1	57.8897	0.000	1	58.5837	0.373	3	58.5837	0.373	3	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:4:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(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){1|H<1>,1|S<4>,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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H){1|N<3>,1|O<1>,4|C<3>}	56.7704	0.000	1	57.2007	0.370	2	57.2007	0.370	2	57.2007	0.370	2	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:4:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(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){1|H<1>,5|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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H){1|N<3>,1|O<1>,4|C<3>}	57.6311	0.000	1	57.2007	0.370	2	57.2007	0.370	2	57.2007	0.370	2	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:3:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O)	C[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[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[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>}	58.4559	0.000	1	58.2951	0.052	2	58.2951	0.052	2	58.2174	0.044	3	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:3:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]O)	C[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[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[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>}	58.1342	0.000	1	58.2951	0.052	2	58.2951	0.052	2	58.2174	0.044	3	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:3:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:C-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](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[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[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[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>}	58.0621	0.000	1	58.0621	0.000	1	58.0621	0.000	1	58.2174	0.044	3	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:3:	4:4:3:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:C-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5](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[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[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[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>}	59.1505	0.000	1	59.1505	0.000	1	59.1505	0.000	1	59.1505	0.000	1	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:3:4:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:C-4:	C[3,5]-4:C[3]-4:H-1:H-1:	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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CFHH)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2	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|H<1>,1|S<4>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CFHH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	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>}	56.8496	0.000	1	56.8496	0.000	1	56.8496	0.000	1	56.8496	0.000	1	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:4:1:	4:4:3:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CF3)(H)	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){1|C<4>,1|H<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[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>}	58.5682	0.000	1	58.5682	0.000	1	59.5866	0.881	3	59.5866	0.881	3	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:4:1:	4:4:3:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CH3)(H)	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){2|C<3>,2|H<1>}	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[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>}	60.0958	0.455	2	60.0958	0.207	2	59.5866	0.881	3	59.5866	0.881	3	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:3:	4:4:4:1:	4:4:3:3:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C-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)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CCCH)(H)	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){1|Br<1>,1|C<2>,2|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[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>}	58.0222	0.000	1	58.0222	0.000	1	58.0222	0.000	1	58.0222	0.000	1	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:4:	4:4:1:1:	4:4:1:1:	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[3,5]-4:C[3]-4:H-1:H-1:	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[3](C[3,5]C[3,5]C[4,5]C[3])(C[3]C[3,5]HH)(H)2	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[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>}	59.8521	0.185	2	59.8521	0.034	2	59.8521	0.034	2	59.8093	0.150	5	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]C[5]HO)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]C[5]HO){2|H<1>,3|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	59.4819	0.156	2	59.4819	0.024	2	59.4819	0.024	2	59.8093	0.150	5	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	3:4:4:4:	4:4:1:1:	4:4:1:1:	N[5,6a]-3:C[5]-4:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](N[5,6a]C[5,6a]N[6a])(C[5]C[6a]2O[5])(C[3]C[3]HH)2	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](N[5,6a]C[5,6a]N[6a])(C[5]C[6a]2O[5])(C[3]C[3]HH)2{6|C<3>}	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|O<2>,3|C<3>}	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|O<2>,3|C<3>}	60.3783	0.000	1	60.3783	0.000	1	60.3783	0.000	1	59.8093	0.150	5	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:3:3:4:	4:4:3:1:	4:4:3:1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C-3:H-1:	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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){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[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>}	58.0393	0.000	1	58.0393	0.000	1	58.0393	0.000	1	58.0224	0.376	3	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:3:3:4:	4:4:3:1:	4:4:3:1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:N-3:H-1:	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]HN)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HN)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]HN){4|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HN)(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(H){2|O<1>,4|C<3>}	57.4008	0.000	1	57.4008	0.000	1	57.4008	0.000	1	58.0224	0.376	3	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:3:3:4:	4:4:3:1:	4:4:3:1:	C[3]-4:C[5]-3:N[5]-3:C[3]-4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	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[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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){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[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>}	58.6270	0.000	1	58.6270	0.000	1	58.6270	0.000	1	58.0224	0.376	3	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:3:3:4:	4:4:3:1:	4:4:4:3:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C-4:N-3:	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CN)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CN)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CH3)(NOO)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CN){4|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CN)(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CH3)(NOO){2|O<1>,4|C<3>}	57.9337	0.000	1	57.9337	0.000	1	57.9337	0.000	1	57.9337	0.000	1	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5]C[6a]O[5]H)(C[5]C[6a]N[5])(C[3]C[3]HH)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[6a]O[5]H)(C[5]C[6a]N[5])(C[3]C[3]HH)2{4|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<2>,1|O<2>,2|C<3>}	58.9519	0.000	1	58.9519	0.000	1	58.9519	0.000	1	58.9519	0.000	1	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:3:2:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:C[5]-3:N[5]-2:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5])	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(H)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5]){1|C<4>,3|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|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(H){1|N<3>,1|O<1>,3|C<3>}	58.5071	0.000	1	58.5071	0.000	1	58.5071	0.000	1	58.5071	0.000	1	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:3:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3]C[3]HH)2(C[5]C[5]H)(C[5]C[5]O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]H)(C[5]C[5]O){1|C<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	58.4926	0.000	1	58.4926	0.000	1	57.6626	1.378	2	57.6626	1.378	2	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:3:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3]C[3]HH)2(C[5]O[5]O)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]O[5]O)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|O<1>,2|O<2>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|O<1>,2|O<2>}	56.8325	0.000	1	56.8325	0.000	1	57.6626	1.378	2	57.6626	1.378	2	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:2:2:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C-2:C-2:	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)2	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O){3|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)2{1|N<2>,1|N<3>,1|O<1>,3|C<3>}	59.2188	0.000	1	59.2188	0.000	1	59.2188	0.000	1	59.2188	0.000	1	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O)	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[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[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>}	57.5420	0.000	1	57.5420	0.000	1	57.5420	0.000	1	57.5420	0.000	1	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:3:4:	4:4:3:1:	4:4:2:1:	C[3]-4:C[5]-4:C[5]-3:C[3]-4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C-2:H-1:	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[3]C[3]CH)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[3]C[3]CH){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){1|O<1>,4|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H){1|O<1>,2|H<1>,4|C<3>}	59.6077	0.000	1	59.6077	0.000	1	59.6077	0.000	1	59.6077	0.000	1	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3,5]C[3]2C[5])(C[3]C[3]HH)2(O[5]C[5])	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3]2C[5])(C[3]C[3]HH)2(O[5]C[5]){1|C<3>,1|O<1>,5|H<1>}	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|C<3>,3|C<4>}	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|C<3>,3|C<4>}	61.3273	0.000	1	61.3273	0.000	1	61.4459	0.011	3	60.3070	2.341	14	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3,5]C[3]2O[5])(C[3]C[3]HH)2(O[5]C[5,6])	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3]2O[5])(C[3]C[3]HH)2(O[5]C[5,6]){1|C<3>,1|N<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|O<2>,3|C<4>}	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|O<2>,3|C<4>}	61.5053	0.032	2	61.5053	0.001	2	61.4459	0.011	3	60.3070	2.341	14	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5])	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2	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]){1|N<3>,1|O<2>,2|H<1>}	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>}	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>}	57.9312	0.000	1	57.9833	1.336	3	57.9833	1.336	3	60.3070	2.341	14	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5])	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2	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]){1|N<3>,3|H<1>}	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>}	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>}	58.0094	1.634	2	57.9833	1.336	3	57.9833	1.336	3	60.3070	2.341	14	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(O[5]C[5])	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(O[5]C[5]){1|H<1>,3|C<3>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{2|C<4>,2|H<1>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{2|C<4>,2|H<1>}	61.5340	0.000	1	61.5340	0.000	1	61.5340	0.000	1	60.3070	2.341	14	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:F-1:F-1:	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])	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]FF)(H)2	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]){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	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>}	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>}	58.5818	0.000	1	58.5818	0.000	1	58.5818	0.000	1	60.3070	2.341	14	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,6]C[5,5,6]C[6]H)(C[3]C[3]HH)2(O[5]N[5,5])	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6]C[5,5,6]C[6]H)(C[3]C[3]HH)2(O[5]N[5,5]){1|O<2>,2|C<4>,3|H<1>}	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	60.9295	0.362	4	60.9295	0.131	4	60.9295	0.131	4	60.3070	2.341	14	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5]C[5,5]CH)(C[3]C[3]HH)2(O[5]N[5,5])	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[5,5]CH)(C[3]C[3]HH)2(O[5]N[5,5]){1|H<1>,2|C<4>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	61.0881	0.041	2	61.0881	0.002	2	61.0881	0.002	2	60.3070	2.341	14	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:2:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[3]-4:O-2:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	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])	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	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>}	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>}	60.1339	0.264	2	60.1339	0.070	2	60.1339	0.070	2	60.1339	0.070	2	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:2:	4:4:3:3:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]HH)(O[5]C[5])	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[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[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>}	61.2323	0.000	1	61.2323	0.000	1	61.2323	0.000	1	61.2323	0.000	1	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H){2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	59.5619	0.000	1	59.5619	0.000	1	59.5619	0.000	1	58.8781	1.831	8	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3]C[3]HH)2(C[5]C[5]CO)(C[5]N[5]O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]CO)(C[5]N[5]O){1|C<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|N<3>,1|O<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|N<3>,1|O<1>,1|O<2>,2|C<4>}	58.9473	0.000	1	58.9473	0.000	1	59.2617	0.198	2	58.8781	1.831	8	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]C[5]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]C[5]H){1|C<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	59.5760	0.000	1	59.5760	0.000	1	59.2617	0.198	2	58.8781	1.831	8	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:N[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:Cl-1:Cl-1:	C[3,5](C[3]C[3]Cl2)(C[3]C[3]HH)(C[5]N[5]HH)(N[5]C[5]C)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]Cl2)(H)2	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(Cl)2	C[3,5](C[3]C[3]Cl2)(C[3]C[3]HH)(C[5]N[5]HH)(N[5]C[5]C){1|C<3>,1|O<1>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]Cl2)(H)2{1|N<3>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(Cl)2{1|N<3>,2|C<3>,2|H<1>}	55.8400	0.000	1	55.8400	0.000	1	55.8400	0.000	1	58.8781	1.831	8	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:N[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(N[5]C[5]C)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(N[5]C[5]C){1|O<1>,2|C<3>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	60.4615	0.000	1	60.4615	0.000	1	60.4615	0.000	1	58.8781	1.831	8	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3]C[3]HH)2(C[5]C[5]H)	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3]C[3]HH)2(C[5]C[5]H){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	58.9882	0.000	1	58.9882	0.000	1	58.9882	0.000	1	58.8781	1.831	8	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,5]C[5,5]C[6a]O[5])(C[3]C[3]HH)2(C[5]N[5]O)	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,5]C[5,5]C[6a]O[5])(C[3]C[3]HH)2(C[5]N[5]O){1|H<1>,5|C<3>}	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>}	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>}	58.5980	0.000	1	58.5980	0.000	1	58.5980	0.000	1	58.8781	1.831	8	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5]C[6a]2O[5])(C[3]C[3]HH)2(C[5]C[5]C)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[6a]2O[5])(C[3]C[3]HH)2(C[5]C[5]C){1|C<4>,4|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<2>,4|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<2>,4|C<3>}	59.0521	0.000	1	59.0521	0.000	1	59.0521	0.000	1	58.8781	1.831	8	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:3:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]CH)(C[5]O[5]O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]CH)(C[5]O[5]O){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	58.9358	0.000	1	58.9358	0.000	1	59.1598	0.031	4	59.4950	0.585	5	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:3:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:H-1:H-1:	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]HH)(C[5]O[5]O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]HH)(C[5]O[5]O){2|C<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	59.2345	0.115	3	59.2345	0.013	3	59.1598	0.031	4	59.4950	0.585	5	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:3:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:N[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]O[5]HH)(N[5]C[5]C)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(H)2	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]O[5]HH)(N[5]C[5]C){1|O<1>,2|C<3>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	60.8358	0.000	1	60.8358	0.000	1	60.8358	0.000	1	59.4950	0.585	5	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3,5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3,5]C[3]2O[5])(C[5]C[6a]C[5]H)(C[3]C[3]HH)2	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3]2O[5])(C[5]C[6a]C[5]H)(C[3]C[3]HH)2{1|O<1>,2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	60.2262	0.000	1	60.2262	0.000	1	60.2262	0.000	1	59.6510	0.751	9	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3,5]-4:P[5]-4:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1: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	C[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)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{2|C<3>,2|C<4>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)2{1|W<6>,2|C<4>,3|C<3>}	C[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)2{1|W<6>,2|C<4>,3|C<3>}	58.9801	0.498	2	58.9801	0.248	2	58.9801	0.248	2	59.6510	0.751	9	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3]C[3]HH)2(C[5]C[5]CH)(C[5]C[5]HH)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]CH)(C[5]C[5]HH){2|C<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	60.6241	0.000	1	60.6241	0.000	1	60.6549	0.002	2	59.6510	0.751	9	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]N[5]HH)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]N[5]HH){1|C<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<4>,1|N<3>,1|N<4>,3|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<4>,1|N<3>,1|N<4>,3|H<1>}	60.6858	0.000	1	60.6858	0.000	1	60.6549	0.002	2	59.6510	0.751	9	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4,5]-4:C[3]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:F-1:F-1:	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)	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]FF)(H)2	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){1|C<4>,1|O<2>,6|H<1>}	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>}	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>}	58.1798	0.000	1	58.1798	0.000	1	58.1798	0.000	1	59.6510	0.751	9	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[4,5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[4,5]C[4]2O[5])(C[5]C[6a]C[5]O)(C[3]C[3]HH)2	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[4,5]C[4]2O[5])(C[5]C[6a]C[5]O)(C[3]C[3]HH)2{1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{2|C<3>,2|C<4>,2|O<2>}	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{2|C<3>,2|C<4>,2|O<2>}	59.9690	0.000	1	59.9690	0.000	1	59.9690	0.000	1	59.6510	0.751	9	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[3]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5,5]C[5,5]C[5]H)(C[3]C[3]HH)2(C[5]C[5]HH)	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,5]C[5,5]C[5]H)(C[3]C[3]HH)2(C[5]C[5]HH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	59.9537	0.000	1	59.9537	0.000	1	59.9537	0.000	1	59.6510	0.751	9	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[5]C[5,6a]HN)2(C[3]C[3]HH)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[5,6a]HN)2(C[3]C[3]HH)2{2|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|C<3>,2|H<1>,2|N<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|C<3>,2|H<1>,2|N<3>}	59.2603	0.000	1	59.2603	0.000	1	59.2603	0.000	1	59.6510	0.751	9	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3,5]-4:C[3]-4:C[6]-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5](C[3]C[3]C[6]H)(C[3]C[3]HH)(C[5]C[5]HH)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6]H)(H)2	C[3,5](C[3]C[3]C[6]H)(C[3]C[3]HH)(C[5]C[5]HH)2{2|C<3>,4|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H){1|C<3>,1|S<4>,4|C<4>,4|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6]H)(H)2{2|C<3>,2|C<4>,4|H<1>}	60.2141	0.000	1	60.2141	0.000	1	60.2141	0.000	1	60.2141	0.000	1	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,5]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3,5]-4:C[3]-4:C-4:C-4:	C[3,5]-4:C[3]-4:Cl-1:Cl-1:	C[3,5](C[3]C[3]Cl2)(C[3]C[3]CC)(C[5]C[5]CH)(C[5]C[5]HH)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]Cl2)(CCHH)(CH3)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(Cl)2	C[3,5](C[3]C[3]Cl2)(C[3]C[3]CC)(C[5]C[5]CH)(C[5]C[5]HH){1|C<3>,1|O<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	59.2237	0.000	1	59.2237	0.000	1	59.2237	0.000	1	59.2237	0.000	1	58.8724	1.494	110	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,3]	C[3,3]	4:4:4:4:	4:4:4:3:	4:4:4:3:	C[3,3]-4:C[3,3]-4:C[3x6]-4:C[3x6]-4:	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[3,6,6](C[3,3]C[3,6,6]C[3,3]C)2(C[3x6]C[6,6]2H)2	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[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[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>}	59.8561	0.000	1	59.8561	0.000	1	59.8561	0.000	1	59.8561	0.000	1	59.8561	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,3x6]	C[3]	4:4:4:3:	4:4:4:4:	4:4:1:1:	C[3,3x6]-4:C[6,6]-4:C[3]-4:C[6]-3:	C[3,6,6]-4:C[4x6]-4:C[3x6]-4:C[3]-4:	C[3,3x6]-4:C[3,6,6]-4:Br-1:H-1:	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)	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)	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){2|O<2>,5|C<4>,6|H<1>}	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>}	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>}	57.2161	0.000	1	57.2161	0.000	1	57.2161	0.000	1	57.2161	0.000	1	57.2161	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:1:	4:4:4:1:	4:4:4:4:	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[5,5,6,6]-4:C[3,6,6]-4:H-1:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[3,6,6]-4:Si-4:	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)	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)	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){1|Si<4>,1|C<4>,2|C<3>,2|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>}	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>}	58.7930	0.000	1	58.7930	0.000	1	58.7930	0.000	1	58.7930	0.000	1	58.8518	1.829	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:2:	4:4:4:3:	4:4:4:3:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:C-2:	C[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[5,6]-3:	C[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[6]-3:	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])(C[3,5,6,6]C[3,5,6,6]C[5,6]2)(C[6,6]C[6,6]O)(CN)	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[5,6]C[5,6]C[5])	C[3,5,6,6](C[3,5,6,6]C[3,6,6]C[5,6]2)(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]H)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])(C[3,5,6,6]C[3,5,6,6]C[5,6]2)(C[6,6]C[6,6]O)(CN){2|C<3>,2|C<4>,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[5,6]C[5,6]C[5]){1|O<1>,1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[3,5,6,6](C[3,5,6,6]C[3,6,6]C[5,6]2)(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]H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	57.6392	0.304	2	57.6392	0.092	2	57.6392	0.092	2	57.6392	0.092	2	58.8518	1.829	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:3:	4:4:4:4:	4:4:4:3:	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[3,5,6,6]-4:C[3,6,6]-4:C[5,6]-4:C[6]-3:	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[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[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[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>}	59.3205	0.000	1	59.3205	0.000	1	59.3205	0.000	1	59.3205	0.000	1	58.8518	1.829	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6,6]	C[3,5,6,6]	6:4:4:1:	4:4:4:4:	4:4:4:1:	C[5x3,5x5,22x6]-6:C[3,5,6,6]-4:C[3,5,6,6]-4:H-1:	C[5,5,6,6]-4:C[3,6,6]-4:C[3,5,6,6]-4:C-4:	C[5,5,6,6]-4:C[3,6,6]-4:C[3,5,6,6]-4:H-1:	C[3,6,6](C[5x3,5x5,22x6]B[5x3,5x5,20x6]4C[5x3,5x5,22x6])(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(H)	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(CH3)	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]C)(H)	C[3,6,6](C[5x3,5x5,22x6]B[5x3,5x5,20x6]4C[5x3,5x5,22x6])(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(H){1|C<4>,2|C<6>,5|B<6>,6|H<1>}	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(CH3){2|C<6>,2|H<1>,8|B<6>}	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]C)(H){2|C<6>,2|H<1>,8|B<6>}	60.8670	0.000	1	60.8670	0.000	1	60.8670	0.000	1	60.8670	0.000	1	58.8518	1.829	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6,6]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:3:3:	C[3,5,6,6]-4:C[3,5]-4:C[3x6]-4:H-1:	C[3,5]-4:C[3x6]-4:C[3,6,6]-4:C[5]-4:	C[3,5,6,6]-4:C[3,6,6]-4:C[6a]-3:C[5]-3:	C[3,6,6](C[3,5,6,6]C[3,5]C[3x6]C[5])(C[3,5]C[3,5,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(H)	C[3,5,6,6](C[3,5]C[3,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3,5]C[3x6]H)(C[5]N[5]HH)	C[3,5](C[3,5,6,6]C[3,6,6]C[3x6]C[5])(C[3,6,6]C[3,5,6,6]C[3x6]H)(C[6a]C[6a]2)(C[5]N[5]O)	C[3,6,6](C[3,5,6,6]C[3,5]C[3x6]C[5])(C[3,5]C[3,5,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(H){1|O<1>,2|N<3>,4|C<3>,4|H<1>}	C[3,5,6,6](C[3,5]C[3,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3,5]C[3x6]H)(C[5]N[5]HH){1|N<3>,1|O<1>,1|S<4>,2|H<1>,4|C<3>}	C[3,5](C[3,5,6,6]C[3,6,6]C[3x6]C[5])(C[3,6,6]C[3,5,6,6]C[3x6]H)(C[6a]C[6a]2)(C[5]N[5]O){1|S<4>,2|N<3>,4|C<3>,6|H<1>}	60.1141	0.000	1	60.1141	0.000	1	60.1141	0.000	1	60.1141	0.000	1	60.1141	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6,6]	C[3]	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[3,5,6,6]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[5,6]-4:N[5,6]-3:	C[3,5,6,6]-4:C[3,6,6]-4:Cl-1:H-1:	C[3,6,6](C[3,5,6,6]C[5,6]N[5,6]C[3])(C[3]C[3,5,6,6]ClH)(C[6]C[6]HH)2	C[3,5,6,6](C[3,6,6]C[3]C[6]2)(C[3]C[3,6,6]ClH)(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])	C[3](C[3,5,6,6]C[3,6,6]C[5,6]N[5,6])(C[3,6,6]C[3,5,6,6]C[6]2)(Cl)(H)	C[3,6,6](C[3,5,6,6]C[5,6]N[5,6]C[3])(C[3]C[3,5,6,6]ClH)(C[6]C[6]HH)2{1|C<3>,4|C<4>,4|H<1>}	C[3,5,6,6](C[3,6,6]C[3]C[6]2)(C[3]C[3,6,6]ClH)(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6]){10|H<1>,1|O<1>,2|C<4>}	C[3](C[3,5,6,6]C[3,6,6]C[5,6]N[5,6])(C[3,6,6]C[3,5,6,6]C[6]2)(Cl)(H){1|C<3>,4|H<1>,6|C<4>}	59.0955	0.000	1	59.0955	0.000	1	59.0955	0.000	1	59.0955	0.000	1	59.0955	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6]	C[3,5,6]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3,5,6]-4:C[3,5,6]-4:C[5a,6,6]-3:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6,6]-4:H-1:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H)	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H)	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H){1|H<1>,2|C<4>,4|C<3>}	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H){2|C<4>,3|C<3>,3|H<1>}	58.7858	0.000	1	58.7858	0.000	1	58.7858	0.000	1	58.7858	0.000	1	59.1975	1.225	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6]	C[3,5,6]	4:4:3:1:	4:4:4:1:	4:4:4:4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6,6a]-3:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C-4:	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[6,6,6a]C[6,6,6a]C[6a])(H)	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]C)(C[5,6]C[5,6,6]N[5]H)(H)	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(CH3)	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[6,6,6a]C[6,6,6a]C[6a])(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]C)(C[5,6]C[5,6,6]N[5]H)(H){2|C<3>,2|C<4>,3|H<1>}	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(CH3){1|N<3>,2|C<3>,2|H<1>}	58.7475	0.000	1	58.7475	0.000	1	58.7475	0.000	1	58.7475	0.000	1	59.1975	1.225	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6]	C[3,5,6]	4:4:3:1:	4:4:4:3:	4:4:3:1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-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[3,6,6](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[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[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[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>}	60.6996	0.000	1	60.6996	0.000	1	60.6542	0.004	2	60.6542	0.004	2	59.1975	1.225	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6]	C[3,5,6]	4:4:3:1:	4:4:4:3:	4:4:3:1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-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[3,6,6](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[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[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[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>}	60.6089	0.000	1	60.6089	0.000	1	60.6542	0.004	2	60.6542	0.004	2	59.1975	1.225	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6]	C[3,5,6]	4:4:3:1:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4: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]C)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6a]H)(CH3)	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]CH)(H)	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]C)(H){1|C<3>,2|C<4>,3|H<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[6a]H)(CH3){1|H<1>,3|C<3>,3|C<4>}	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]CH)(H){1|H<1>,2|C<3>,2|C<4>}	58.9416	0.000	1	58.9416	0.000	1	58.9416	0.000	1	58.9416	0.000	1	59.1975	1.225	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6]	C[3,5,6]	4:4:3:4:	4:4:4:3:	4:4:3:1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:C-4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6,6]-4:C[6a]-3:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]O)(CH3)	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]C)(C[5,6,6]C[5,6,6]C[6]2)(C[6a]C[6a]2)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	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]C)(C[5,6,6]C[5,6,6]C[6]2)(C[6a]C[6a]2){2|C<4>,2|O<1>,4|C<3>,4|H<1>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H){1|O<1>,2|C<4>,4|C<3>}	58.8894	0.000	1	58.8894	0.000	1	58.8894	0.000	1	58.8894	0.000	1	59.1975	1.225	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6]	C[3,5,6]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-4:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4: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[3x6]HH)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3)	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[5,3x6]HH)(H)	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[3x6]HH)(H){1|O<2>,2|C<4>,4|H<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[5,3x6]HH)(CH3){2|C<4>,4|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[5,3x6]HH)(H){2|C<4>,4|H<1>}	60.0924	0.000	1	60.3186	0.102	2	60.3186	0.102	2	60.3186	0.102	2	59.1975	1.225	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6]	C[3,5,6]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-4:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4: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[3x6]HH)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3)	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[5,3x6]HH)(H)	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[3x6]HH)(H){2|C<4>,5|H<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[5,3x6]HH)(CH3){2|C<4>,4|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[5,3x6]HH)(H){2|C<4>,4|H<1>}	60.5449	0.000	1	60.3186	0.102	2	60.3186	0.102	2	60.3186	0.102	2	59.1975	1.225	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6]	C[3,5,6]	4:4:4:3:	4:4:4:3:	4:4:4:1:	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[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-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[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[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[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>}	58.2223	0.000	1	58.2223	0.000	1	58.2223	0.000	1	57.9542	0.108	3	59.1975	1.225	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,5,6]	C[3,5,6]	4:4:4:3:	4:4:4:3:	4:4:4:1:	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[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-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[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[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[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>}	57.8202	0.329	2	57.8202	0.108	2	57.8202	0.108	2	57.9542	0.108	3	59.1975	1.225	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:3:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[6,6]-3:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|O<2>,5|H<1>,6|C<4>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){2|C<3>,4|C<4>,6|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,5|H<1>}	58.9006	0.000	1	58.9006	0.000	1	58.7768	0.031	2	58.7768	0.031	2	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:3:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[6,6]-3:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HO)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HO){6|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){1|O<2>,2|C<3>,4|C<4>,5|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,1|O<2>,4|H<1>,5|C<4>}	58.6531	0.000	1	58.6531	0.000	1	58.7768	0.031	2	58.7768	0.031	2	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(H)2	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(H)2{2|C<3>,2|C<4>,2|H<1>}	59.9277	0.187	6	59.9277	0.035	6	59.9277	0.035	6	59.9854	0.217	10	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[5,5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<3>,3|C<4>,3|H<1>}	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2{2|H<1>,4|C<4>}	60.5371	0.416	2	60.5371	0.173	2	60.5371	0.173	2	59.9854	0.217	10	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<3>,3|C<4>,3|H<1>}	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2{2|H<1>,4|C<4>}	59.6070	0.829	2	59.6070	0.687	2	59.6070	0.687	2	59.9854	0.217	10	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3,6,6]-4:C[3]-4:C[3x6]-4:H-1:	C[3,6,6]-4:C[3]-4:C[3x6]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C-3: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)	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[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){1|C<3>,1|C<4>,4|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[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>}	60.7923	0.832	4	60.7923	0.693	4	60.7923	0.693	4	60.7923	0.693	4	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:2:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C-3:C-2:	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[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[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){1|C<4>,1|H<1>,1|N<3>,2|C<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[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN){2|C<3>,2|H<1>,2|N<3>}	61.0825	0.000	1	60.9909	0.017	2	60.9909	0.017	2	60.9909	0.017	2	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:2:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C-3:C-2:	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[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[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){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]C[3]H)(C[3]C[3,6,6]CC)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	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>}	60.8994	0.000	1	60.9909	0.017	2	60.9909	0.017	2	60.9909	0.017	2	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C-4:H-1:	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H)	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CClHH)(H)	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H){2|H<1>,3|C<3>}	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H){2|H<1>,3|C<3>}	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CClHH)(H){2|H<1>,4|C<3>}	60.2525	0.509	2	60.2525	0.259	2	60.2525	0.259	2	60.2525	0.259	2	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[4,6,6]-4:C[3]-4:C-4:	C[3,6,6]-4:C[3,6,6]-4:C-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)	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[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){2|C<4>,2|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[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>}	61.4196	0.169	4	61.4196	0.029	4	61.4196	0.029	4	61.4196	0.029	4	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:3:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-3:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]H)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]H){1|C<3>,4|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,5|C<4>,6|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,5|H<1>}	58.9188	0.000	1	58.9188	0.000	1	58.9188	0.000	1	58.2103	0.502	3	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:3:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)	C[3,6,6](C[3,6,6]C[3]C[6]2)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(C[6]C[6]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[3]C[6]2)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)(H)2{1|O<1>,2|C<3>,3|C<4>,5|H<1>}	58.2104	0.000	1	58.2104	0.000	1	58.2104	0.000	1	58.2103	0.502	3	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:3:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-3:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]O)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]O){1|O<2>,4|H<1>,8|C<4>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|O<1>,5|C<4>,6|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|O<1>,3|H<1>,7|C<4>}	57.5018	0.000	1	57.5018	0.000	1	57.5018	0.000	1	58.2103	0.502	3	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:3:4:4:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-3:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){2|C<3>,4|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|O<2>,5|H<1>,6|C<4>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,5|H<1>}	60.3378	0.000	1	60.3378	0.000	1	60.0961	0.117	2	60.0961	0.117	2	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:3:4:4:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-3:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HO)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){1|O<2>,2|C<3>,4|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HO){6|C<4>,6|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,1|O<2>,4|H<1>,5|C<4>}	59.8543	0.000	1	59.8543	0.000	1	60.0961	0.117	2	60.0961	0.117	2	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3,6,6]-4:C[4,6,6]-4:C[3]-4:C-4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C-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)	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[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){3|C<4>,4|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[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>}	60.3737	0.193	4	60.3737	0.037	4	60.3737	0.037	4	60.3737	0.037	4	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-3:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,5|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]H){1|C<3>,4|C<4>,7|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,5|H<1>}	60.7626	0.000	1	60.7626	0.000	1	60.7626	0.000	1	60.6046	0.101	3	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[3]C[6]2)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)(H)2	C[3,6,6](C[3,6,6]C[3]C[6]2)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(C[6]C[6]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)(H)2{1|O<1>,2|C<3>,3|C<4>,5|H<1>}	60.8132	0.000	1	60.8132	0.000	1	60.8132	0.000	1	60.6046	0.101	3	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-3:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]O)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|O<1>,5|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]O){1|O<2>,4|H<1>,8|C<4>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|O<1>,3|H<1>,7|C<4>}	60.2379	0.000	1	60.2379	0.000	1	60.2379	0.000	1	60.6046	0.101	3	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){1|C<3>,4|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,5|C<4>,7|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,6|H<1>}	60.7467	0.000	1	59.9971	0.620	17	59.9880	0.585	18	59.5804	0.611	38	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){1|C<3>,5|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	59.5132	0.209	4	59.9971	0.620	17	59.9880	0.585	18	59.5804	0.611	38	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,5|C<4>,7|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	59.7725	0.000	1	59.9971	0.620	17	59.9880	0.585	18	59.5804	0.611	38	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	60.1254	0.898	11	59.9971	0.620	17	59.9880	0.585	18	59.5804	0.611	38	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	59.8322	0.000	1	59.8322	0.000	1	59.9880	0.585	18	59.5804	0.611	38	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,5|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){1|C<3>,4|C<4>,7|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,6|H<1>}	58.5088	0.000	1	59.1333	0.366	17	59.1710	0.370	18	59.5804	0.611	38	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,5|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	59.4426	0.000	1	59.1333	0.366	17	59.1710	0.370	18	59.5804	0.611	38	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){1|C<3>,5|C<4>,7|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	59.3267	0.216	4	59.1333	0.366	17	59.1710	0.370	18	59.5804	0.611	38	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	59.0917	0.711	11	59.1333	0.366	17	59.1710	0.370	18	59.5804	0.611	38	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	59.8115	0.000	1	59.8115	0.000	1	59.1710	0.370	18	59.5804	0.611	38	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	59.1716	0.000	1	59.1716	0.000	1	59.5971	0.362	2	59.5804	0.611	38	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	60.0227	0.000	1	60.0227	0.000	1	59.5971	0.362	2	59.5804	0.611	38	59.8774	0.835	74	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:3:3:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6,6]-3:C[6a]-3:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6,6]C[6,6]O)(C[6a]C[6a]2)	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6,6]C[6,6]O)(C[6a]C[6a]2){4|C<3>,5|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	60.4788	0.000	1	60.4788	0.000	1	60.4788	0.000	1	60.4788	0.000	1	62.1887	3.755	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[6,6]-4:C[3,6]-4:C[3,6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(H){2|H<1>,5|C<3>}	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	64.2765	0.452	5	64.2765	0.204	5	64.2765	0.204	5	64.2765	0.204	5	62.1887	3.755	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:4:1:	4:4:3:1:	4:4:3:3:	C[3,6]-4:C[3,6]-4:C[6,6]-4:H-1:	C[3,6]-4:C[3,6,6]-4:C[6,6a]-3:H-1:	C[3,6]-4:C[3,6,6]-4:C[6a]-3:C[6]-3:	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[6,6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(H)	C[3,6](C[3,6]C[3,6,6]C[6,6a]H)(C[3,6,6]C[3,6]C[6,6]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[6,6]C[6,6]HH)(H){2|H<1>,5|C<3>}	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C[3,6](C[3,6]C[3,6,6]C[6,6a]H)(C[3,6,6]C[3,6]C[6,6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|S<4>,4|C<3>,4|H<1>}	62.9909	0.000	1	62.9909	0.000	1	62.9909	0.000	1	62.9909	0.000	1	62.1887	3.755	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[5,6,6]-4:C[3,6]-4:C[3,6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H)	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H)	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H)	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H){1|O<1>,3|O<2>,4|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H){1|H<1>,1|O<2>,4|C<4>}	60.7509	0.000	1	60.7509	0.000	1	60.7509	0.000	1	60.7509	0.000	1	62.1887	3.755	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:4:1:	4:4:4:1:	4:4:3:4:	C[3,6]-4:C[3,6]-4:C[6,6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:S-4:	C[3,6,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(C[6,6]C[6]2C)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]S)(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	C[3,6,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(C[6,6]C[6]2C)(H){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]S)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	59.9494	0.000	1	59.9494	0.000	1	59.9494	0.000	1	59.9494	0.000	1	62.1887	3.755	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:4:2:	4:4:3:3:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[6]-4:O[6]-2:	C[3,6,6]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,6,6]-4:C[6]-4:H-1:	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6a]2O[6])(O[6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6]O[6])(C[3,6]C[3,6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6]O[6])(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6a]2O[6])(O[6]C[6]){1|C<4>,5|H<1>,7|C<3>}	C[3,6](C[3,6,6]C[3,6]C[6]O[6])(C[3,6]C[3,6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<4>,4|C<3>,5|H<1>}	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6]O[6])(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	61.5477	0.000	1	61.5477	0.000	1	61.5477	0.000	1	61.5477	0.000	1	62.1887	3.755	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:4:3:	4:4:3:1:	4:4:3:1:	C[6,6]-4:C[3,6]-4:C[3,6]-4:C[6a]-3:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2){5|H<1>,6|C<3>}	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	63.6388	0.391	6	63.6388	0.153	6	63.6388	0.153	6	63.6388	0.153	6	62.1887	3.755	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:4:3:	4:4:3:4:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[6]-4:C[6]-3:	C[3,6,6]-4:C[3,6]-4:C[5a]-3:C[6]-4:	C[3,6]-4:C[3,6,6]-4:C[6]-4:H-1:	C[3,6,6](C[3,6]C[3,6]C[5a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]H)	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[5a]C[5a]N[5a])(C[6]N[6]HH)	C[3,6](C[3,6]C[3,6,6]C[5a]C[6])(C[3,6,6]C[3,6]C[6]2)(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[5a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]H){2|C<3>,2|N<3>,7|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[5a]C[5a]N[5a])(C[6]N[6]HH){1|C<4>,2|S<4>,4|C<3>,6|H<1>}	C[3,6](C[3,6]C[3,6,6]C[5a]C[6])(C[3,6,6]C[3,6]C[6]2)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|C<3>,2|N<3>,5|H<1>}	58.9928	0.107	2	58.9928	0.011	2	58.9928	0.011	2	58.9928	0.011	2	62.1887	3.755	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:4:4:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	61.7816	0.089	2	61.7816	0.008	2	61.7816	0.008	2	61.7816	0.008	2	62.1887	3.755	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:4:4:	4:4:3:4:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(CH3)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H)	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(CH3){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	62.3714	0.000	1	62.3714	0.000	1	62.3714	0.000	1	62.3714	0.000	1	62.1887	3.755	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6]-4:C[6]-4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6]C[6,6]HO)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6]C[6,6]HO)(C[6]C[6]HH){1|O<1>,3|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H){1|O<2>,4|C<4>,6|H<1>}	60.2518	0.000	1	60.2518	0.000	1	60.2518	0.000	1	60.2518	0.000	1	62.1887	3.755	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]C[5]H)(C[6]C[6]CC){6|C<4>,7|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){1|O<2>,4|H<1>,6|C<4>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){5|H<1>,6|C<4>}	58.5982	0.000	1	58.5982	0.000	1	58.5982	0.000	1	58.5982	0.000	1	62.1887	3.755	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:4:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:C-4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[5,6]HH)(CH3)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H)	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[5,6]HH)(CH3){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H){1|C<3>,3|C<4>,6|H<1>}	60.8265	0.000	1	60.8265	0.000	1	60.8265	0.000	1	60.8265	0.000	1	62.1887	3.755	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[6,6]-4:C[3,6]-4:C[3]-4:C[6,6]-3:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2)	C[3,6](C[3,6,6]C[6,6]2C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[6,6]2C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)(H)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	59.2900	0.000	1	59.2900	0.000	1	59.2900	0.000	1	59.2900	0.000	1	59.3453	0.016	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6,6]-4:C[5,6,6]-4:C[3,6]-4:C[3]-4:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[5,6,6]C[5,6]2H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	C[3,6](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6,6]C[5,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[5,6,6]C[5,6]2H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){1|O<1>,1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C[3,6](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,6,6]C[5,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2{1|O<2>,2|C<3>,3|C<4>,3|H<1>}	59.3784	0.000	1	59.3784	0.000	1	59.3784	0.000	1	59.3784	0.000	1	59.3453	0.016	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[5,6]-4:C[3]-4:C-4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6,6](C[3,6]C[5,6]C[3]C)(C[6,6]C[5,6]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[5,6]C[5,6]C[5]H)(C[3]C[3,6,6]HH)(CCHH)	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]C)(H)2	C[3,6,6](C[3,6]C[5,6]C[3]C)(C[6,6]C[5,6]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH){1|C<3>,4|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[5,6]C[5,6]C[5]H)(C[3]C[3,6,6]HH)(CCHH){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]C)(H)2{1|C<3>,4|C<4>,4|H<1>}	59.2104	0.000	1	59.2104	0.000	1	59.2104	0.000	1	59.3565	0.043	2	59.3453	0.016	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[6,6]-4:C[3,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]CH)(CCHH)	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C)(H)2	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH){1|C<3>,4|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]CH)(CCHH){3|C<4>,5|H<1>}	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C)(H)2{1|C<3>,4|C<4>,4|H<1>}	59.5026	0.000	1	59.5026	0.000	1	59.5026	0.000	1	59.3565	0.043	2	59.3453	0.016	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3]	C[3,6,6]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C[6a]-3:H-1:	C[3,6,6]-4:C[3]-4:C[4,6,6]-4:C-4:	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H)	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)(C[6a]C[5,6a]C[6a])(H)	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3)	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H){2|C<3>,2|C<4>,2|H<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)(C[6a]C[5,6a]C[6a])(H){2|C<3>,4|C<4>,4|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3){2|C<3>,3|C<4>,4|H<1>}	60.7423	0.000	1	60.7423	0.000	1	60.7423	0.000	1	60.7423	0.000	1	60.0947	0.839	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3]	C[3,6,6]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3,6,6]-4:C[3]-4:C[4,6,6]-4:C-4:	C[3,6,6]-4:C[3,6,6]-4:C[6a]-3:H-1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:H-1:	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3)	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)(C[6a]C[5,6a]C[6a])(H)	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H)	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3){2|C<3>,3|C<4>,4|H<1>}	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)(C[6a]C[5,6a]C[6a])(H){2|C<3>,4|C<4>,4|H<1>}	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	59.4471	0.000	1	59.4471	0.000	1	59.4471	0.000	1	59.4471	0.000	1	60.0947	0.839	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3]	C[3,6]	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[3,6]-4:C[3]-4:C[6,6]-4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2C)	C[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6](C[3,6,6]C[5,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]CO)(H)	C[3,6,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2C){1|O<1>,1|O<2>,4|H<1>,6|C<4>}	C[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2{1|C<3>,1|H<1>,1|O<2>,6|C<4>}	C[3,6](C[3,6,6]C[5,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]CO)(H){1|C<3>,3|H<1>,4|C<4>}	59.5349	0.000	1	59.5349	0.000	1	59.5349	0.000	1	59.5349	0.000	1	59.5349	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6,6]	C[3]	C[3]	4:4:4:4:	4:4:2:2:	4:4:2:2:	C[3x6]-4:C[3x6]-4:C[3]-4:C[3]-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[3,6,6](C[3x6]C[6,6]2H)2(C[3]C[3]CC)(C[3]C[3]OO)	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	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>}	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>}	61.0182	0.000	1	61.0182	0.000	1	61.0182	0.000	1	61.0182	0.000	1	61.0182	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,4,6]	C[3,4,6]	4:4:4:2:	4:4:4:3:	4:4:4:1:	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[3,4,6]-4:C[4,6,6]-4: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)	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)	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>}	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>}	61.3380	0.000	1	61.3380	0.000	1	61.3380	0.000	1	61.3380	0.000	1	61.3380	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,4,6]	C[3,4]	4:4:4:2:	4:4:4:1:	4:4:4:4:	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[3,4,6]-4:C[3,6]-4:C[4]-4:C-4:	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)	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)	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>}	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>}	61.8972	0.000	1	61.8972	0.000	1	61.8972	0.000	1	61.8972	0.000	1	61.8972	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,4,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,4,6]-4:C[3]-4:C[6]-4:H-1:	C[4,6]-4:C[4,6]-4:C[3,6]-4:C[3]-4:	C[3,4,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H)	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){2|C<3>,3|C<4>,4|H<1>}	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2{1|C<3>,2|H<1>,2|O<2>,3|C<4>}	59.4946	0.020	2	59.4946	0.000	2	59.4946	0.000	2	59.4946	0.000	2	59.4946	0.000	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6,6]	C[3,5,6]	4:4:3:1:	4:4:4:4:	4:4:4:4:	C[3,5,6,6]-4:C[3,5,6]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[6,6]-4:C[5]-4:	C[3,5,6,6]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,6](C[3,5,6,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]O[6]O)(H)	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[6,6]C[6,6]HH)(C[5]C[5]CH)	C[3,5,6](C[3,5,6,6]C[3,6]C[6,6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[5]HO)(C[6]C[6]CC)	C[3,6](C[3,5,6,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]O[6]O)(H){1|O<2>,4|H<1>,6|C<4>}	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[6,6]C[6,6]HH)(C[5]C[5]CH){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C[3,5,6](C[3,5,6,6]C[3,6]C[6,6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[5]HO)(C[6]C[6]CC){1|O<1>,2|O<2>,3|C<4>,5|H<1>}	58.3421	0.000	1	58.3421	0.000	1	58.3421	0.000	1	58.3421	0.000	1	58.3421	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5,6,6]	4:4:4:1:	4:4:3:4:	4:4:4:3:	C[3,5,6,6]-4:C[3,5,6]-4:C[6]-4:H-1:	C[3,5,6,6]-4:C[3,6]-4:C[5]-3:C[6]-4:	C[3,5,6]-4:C[3,6]-4:C[3x6]-4:C[5]-3:	C[3,6](C[3,5,6,6]C[3,5,6]C[3x6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]C[6,6]HH)(H)	C[3,5,6](C[3,5,6,6]C[3,6]C[3x6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[6a]C[5])(C[6]C[6,6]HH)	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[3x6]C[6,6]2H)(C[5]C[5]C[6])	C[3,6](C[3,5,6,6]C[3,5,6]C[3x6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]C[6,6]HH)(H){2|C<3>,4|H<1>,5|C<4>}	C[3,5,6](C[3,5,6,6]C[3,6]C[3x6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[6a]C[5])(C[6]C[6,6]HH){2|C<3>,4|H<1>,6|C<4>}	C[3,5,6,6](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[3x6]C[6,6]2H)(C[5]C[5]C[6]){1|C<3>,5|C<4>,9|H<1>}	57.0308	0.000	1	57.0308	0.000	1	57.0308	0.000	1	57.0308	0.000	1	57.0308	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5,6]	4:4:3:3:	4:4:4:1:	4:4:4:1:	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[3,5,6]-4:C[5,5,6]-4:C[3,6]-4:H-1:	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)	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)	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>}	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>}	60.7080	0.034	2	60.7080	0.001	2	60.7080	0.001	2	60.7080	0.001	2	60.7080	0.001	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:2:1:	4:4:4:1:	4:4:3:1:	C[3,5,6]-4:C[3,5]-4:O[6]-2:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-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]H)(O[6]C[6,6])(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(O[6]C[6,6])(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H){1|H<1>,2|C<4>}	60.7987	0.000	1	60.7987	0.000	1	60.7987	0.000	1	60.7987	0.000	1	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:2:1:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:O[5]-2:H-1:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(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)(O[5]C[5])(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(H){1|C<3>,1|C<4>,1|O<1>,2|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)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	59.2503	0.000	1	59.2503	0.000	1	59.2503	0.000	1	59.2503	0.000	1	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:3:3:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-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)	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[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){1|Br<1>,1|C<3>,1|C<4>,1|O<1>,1|O<2>}	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[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>}	59.9329	0.000	1	59.9329	0.000	1	59.9329	0.000	1	59.9329	0.000	1	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:3:4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:Si-4:	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)	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)	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){1|O<1>,2|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>}	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>}	58.6778	0.042	2	58.6778	0.002	2	58.6778	0.002	2	58.6778	0.002	2	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:4:3:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4: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)	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[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){1|N<3>,2|C<3>,3|H<1>}	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[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>}	59.9395	0.000	1	59.9395	0.000	1	59.9395	0.000	1	59.9395	0.000	1	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:4:4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]C)(H)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HN)(CCHH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|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]C[5]HO)(C[6]C[6]H){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HN)(CCHH){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	60.1103	0.000	1	60.1103	0.000	1	60.1103	0.000	1	60.1103	0.000	1	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:3:1:	4:4:4:4:	4:4:2:1:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:C[3,6]-4:O[5]-2:H-1:	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(CH3)	C[3,5](C[3,5,6]C[3,6]C[5,6]C)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5,6]C)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	58.9149	0.000	1	58.9149	0.000	1	58.9149	0.000	1	58.9149	0.000	1	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:3:3:	4:3:4:4:	4:4:3:1:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[5,6a]-3:C[3,5]-4:C[6]-4:	C[3,5,6]-4:C[3,6]-4:N[5]-3:H-1:	C[3,6](C[3,5,6]C[5,6a]C[3,5]C[6])(C[3,5]C[3,5,6]N[5]H)(C[6a]C[6a]2)(C[6]O[6]O)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]N[5]H)(C[6]C[6]HH)	C[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6a]C[6])(N[5]C[5,6a]C)(H)	C[3,6](C[3,5,6]C[5,6a]C[3,5]C[6])(C[3,5]C[3,5,6]N[5]H)(C[6a]C[6a]2)(C[6]O[6]O){1|C<4>,4|H<1>,5|C<3>}	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]N[5]H)(C[6]C[6]HH){1|O<1>,1|O<2>,3|H<1>,5|C<3>}	C[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6a]C[6])(N[5]C[5,6a]C)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	58.4158	0.326	2	58.4158	0.106	2	58.4158	0.106	2	58.4158	0.106	2	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:3:3:	4:4:4:3:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,5]-4:C[5]-4:C[6]-3:	C[3,6]-4:C[3,5,6]-4:C[5]-4:H-1:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]O[6]O)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]H)	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[5]C[5]HH)(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]O[6]O){1|C<4>,3|C<3>,7|H<1>}	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]H){1|O<1>,1|O<2>,3|C<3>,4|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[5]C[5]HH)(H){1|O<1>,1|O<2>,3|C<3>,5|H<1>}	59.3774	0.000	1	59.3774	0.000	1	59.3774	0.000	1	59.3774	0.000	1	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:3:3:	4:4:4:4:	4:4:3:1:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,5]-4:C[5]-4:C[6]-4:	C[3,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)	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[5]C[5]O)(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<1>,2|C<3>,2|C<4>,7|H<1>}	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|O<1>,3|C<3>,4|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[5]C[5]O)(H){2|C<4>,3|C<3>,6|H<1>}	60.0893	0.000	1	60.0893	0.000	1	60.0893	0.000	1	60.0893	0.000	1	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:3:3:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,5]-4:C[5]-4:C[6]-4:	C[3,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[3,5]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,5]C[3,6]H)(C[5]C[3,5]HH)(C[6]C[6]HH)	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)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[3,5]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<3>,3|C<4>,7|H<1>}	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,5]C[3,6]H)(C[5]C[3,5]HH)(C[6]C[6]HH){1|O<2>,2|C<4>,3|C<3>,3|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>}	59.7946	0.087	2	59.7946	0.008	2	59.7946	0.008	2	59.7946	0.008	2	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[5,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(H)	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(H)	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H)	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H){1|O<2>,2|H<1>,3|C<4>}	59.9501	0.346	2	59.9501	0.120	2	59.9501	0.120	2	59.9501	0.120	2	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-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]HH)(H)	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[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){1|C<4>,1|N<2>,1|N<3>,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[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>}	61.1182	0.108	2	61.1182	0.012	2	61.1182	0.012	2	61.1182	0.012	2	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:4:1:	4:4:4:2:	4:4:3:1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	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[3,6](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)	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)	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>}	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>}	58.8680	0.000	1	58.8680	0.000	1	58.8680	0.000	1	58.8680	0.000	1	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CC)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]C)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HO)(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CC)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]C){1|O<2>,3|C<4>,4|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HO)(H){1|C<3>,4|C<4>,4|H<1>}	60.8663	0.000	1	60.8663	0.000	1	60.8663	0.000	1	60.8663	0.000	1	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:4:1:	4:4:4:3:	4:4:4:3:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:C[6a]-3:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	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[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[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){1|C<4>,1|N<3>,1|O<2>,2|C<3>,4|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[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>}	59.9053	0.000	1	59.9053	0.000	1	59.9053	0.000	1	59.9053	0.000	1	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:3:4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]CH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]CH)(H){1|C<3>,2|C<4>,6|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]C[5]HH)(C[6]C[6]CH){3|C<4>,4|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(CCCH){4|H<1>,5|C<4>}	60.3945	0.000	1	60.3945	0.000	1	60.3945	0.000	1	60.8631	0.203	3	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:3:4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]CH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]CH)(H){1|O<1>,3|C<4>,5|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<1>,2|C<4>,5|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){4|C<4>,6|H<1>}	61.0973	0.277	2	61.0973	0.077	2	61.0973	0.077	2	60.8631	0.203	3	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]CO)(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H){1|O<2>,4|C<4>,5|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<2>,3|C<4>,5|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]CO)(H){4|C<4>,6|H<1>}	60.6605	0.487	4	60.6605	0.237	4	60.6605	0.237	4	60.6605	0.237	4	59.9713	0.787	28	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,6]	4:4:2:2:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,6]-4:O[6]-2:O[6]-2:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[5]-4:	C[3,5,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(O[6]C[6])2	C[3,5,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]O[6]2)(C[5,6]C[5]C[6]H)(C[5]C[5]HO)	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]O[6]2)(C[6]C[6]CH)(H)	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(O[6]C[6])2{1|C<2>,1|O<2>,2|C<3>,3|C<4>,7|H<1>}	C[3,5,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]O[6]2)(C[5,6]C[5]C[6]H)(C[5]C[5]HO){1|C<2>,1|C<3>,2|C<4>,6|H<1>}	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]O[6]2)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	61.4689	1.155	2	61.4689	1.333	2	61.4689	1.333	2	61.4689	1.333	2	60.8538	1.029	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3,6]	4:4:4:1:	4:4:4:4:	4:4:2:2:	C[3,5,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[5]-4:	C[3,5,6]-4:C[3,6]-4:O[6]-2:O[6]-2:	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]O[6]2)(C[6]C[6]CH)(H)	C[3,5,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]O[6]2)(C[5,6]C[5]C[6]H)(C[5]C[5]HO)	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(O[6]C[6])2	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]O[6]2)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C[3,5,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]O[6]2)(C[5,6]C[5]C[6]H)(C[5]C[5]HO){1|C<2>,1|C<3>,2|C<4>,6|H<1>}	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(O[6]C[6])2{1|C<2>,1|O<2>,2|C<3>,3|C<4>,7|H<1>}	60.2387	0.492	2	60.2387	0.242	2	60.2387	0.242	2	60.2387	0.242	2	60.8538	1.029	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3]	4:3:4:1:	3:4:4:3:	4:4:3:1:	C[3,5,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[5,6a]-3:C[3,6]-4:C[3]-4:C[5,6]-3:	C[3,5,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6](C[3,5,6]C[5,6a]C[5,6]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,5,6]C[6a]H)(H)	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[5,6]N[5]N[6])	C[3](C[3,5,6]C[5,6a]C[3,6]C[5,6])(C[3,6]C[3,5,6]C[6,6a]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,5,6]C[5,6a]C[5,6]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,5,6]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,6|C<3>}	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[5,6]N[5]N[6]){1|H<1>,1|S<4>,6|C<3>}	C[3](C[3,5,6]C[5,6a]C[3,6]C[5,6])(C[3,6]C[3,5,6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,6|C<3>}	60.6394	0.000	1	60.6394	0.000	1	60.6394	0.000	1	60.6394	0.000	1	60.7975	4.050	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3]	4:4:3:1:	3:4:4:3:	4:4:4:4:	C[3,5,6]-4:C[3]-4:C[6]-3:H-1:	C[5,6,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[3,5,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[3]C[3,5,6]CC)(C[6]C[6]O)(H)	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[5]N[5]O)	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H)(CH3)2	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[3]C[3,5,6]CC)(C[6]C[6]O)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>}	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H)(CH3)2{1|C<4>,1|N<3>,2|C<3>,2|O<1>}	62.3028	0.000	1	62.3028	0.000	1	62.3028	0.000	1	62.3028	0.000	1	60.7975	4.050	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3]	4:4:3:1:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[5,6]-4:C[3]-4:C[5]-4:	C[3,5,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H)	C[3,5,6](C[3,6]C[3]C[6]H)(C[5,6]C[5]C[6]C)(C[3]C[3,6]HH)(C[5]C[5]HH)	C[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(H)2	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H){1|C<3>,3|C<4>,4|H<1>}	C[3,5,6](C[3,6]C[3]C[6]H)(C[5,6]C[5]C[6]C)(C[3]C[3,6]HH)(C[5]C[5]HH){1|O<1>,2|C<4>,5|H<1>}	C[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(H)2{1|C<3>,1|O<1>,2|H<1>,4|C<4>}	58.1103	0.000	1	58.1103	0.000	1	58.1103	0.000	1	58.1103	0.000	1	60.7975	4.050	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3]	4:4:3:4:	4:4:3:4:	4:4:1:1:	C[3,5,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3x5,6,6]-4:C[3,6]-4:C[5,6a]-3:C[3]-4:	C[3,5,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,5,6]C[3x5,6,6]C[5,6a]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH)	C[3,5,6](C[3x5,6,6]C[5,6,6]N[5,5,6]O[5,5])(C[3,6]C[6a]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,6]HH)	C[3](C[3,5,6]C[3x5,6,6]C[5,6a]C[3,6])(C[3,6]C[3,5,6]C[6a]C[6])(H)2	C[3,6](C[3,5,6]C[3x5,6,6]C[5,6a]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<2>,4|C<3>,4|H<1>}	C[3,5,6](C[3x5,6,6]C[5,6,6]N[5,5,6]O[5,5])(C[3,6]C[6a]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,6]HH){3|C<4>,4|H<1>,5|C<3>}	C[3](C[3,5,6]C[3x5,6,6]C[5,6a]C[3,6])(C[3,6]C[3,5,6]C[6a]C[6])(H)2{1|N<3>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	59.7661	0.000	1	59.7661	0.000	1	59.7661	0.000	1	59.7661	0.000	1	60.7975	4.050	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5,6]	C[3]	4:4:4:1:	3:4:4:3:	4:4:4:4:	C[3,5,6]-4:C[5,6]-4:C[3]-4:H-1:	C[5,6,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[3,5,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]CC)(H)	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[5]N[5]O)	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[5,6]H)(CH3)2	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]CC)(H){1|N<3>,1|O<1>,2|C<4>,2|O<2>,3|C<3>}	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[5]N[5]O){1|O<2>,2|C<3>,3|C<4>}	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[5,6]H)(CH3)2{1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	63.1691	0.000	1	63.1691	0.000	1	63.1691	0.000	1	63.1691	0.000	1	60.7975	4.050	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5]	C[3,5,6]	4:4:4:1:	4:4:3:4:	4:4:3:4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5,6a]-3:C-4:	C[3,5]-4:C[3,6]-4:N[5]-3:C[6]-4:	C[3,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5,6a]C)(C[6]C[5,6]HH)(H)	C[3,5](C[3,5,6]C[3,6]C[6]N[5])(C[3,6]C[3,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CCHH)	C[3,5,6](C[3,5]C[5,6a]C[3,6]C)(C[3,6]C[3,5]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)	C[3,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5,6a]C)(C[6]C[5,6]HH)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[3,5](C[3,5,6]C[3,6]C[6]N[5])(C[3,6]C[3,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CCHH){2|C<4>,3|C<3>,5|H<1>}	C[3,5,6](C[3,5]C[5,6a]C[3,6]C)(C[3,6]C[3,5]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	60.7732	0.000	1	60.7732	0.000	1	60.7732	0.000	1	60.7732	0.000	1	60.4576	0.457	6	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5]	C[3,5,6]	4:4:4:1:	4:4:3:4:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[3,5]-4:C[3,6]-4:C[5,6]-4: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]S)(C[6]C[6]HH)(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]C[5]O)(SC[6a]OO)	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]C)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	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]C[5]O)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]C)(H){1|C<3>,1|O<1>,5|H<1>}	60.5329	1.191	2	60.5329	1.419	2	60.5329	1.419	2	60.5329	1.419	2	60.4576	0.457	6	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5]	C[3,5,6]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5,6]H)(C[6]C[6]CH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5,6]C[5]C[6]O[6])(H)	C[3,5,6](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5,6]H)(C[6]C[6]CH)(H){1|O<2>,4|C<4>,5|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5,6]C[5]C[6]O[6])(H){1|C<3>,5|C<4>,8|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<2>,3|C<4>,5|H<1>}	59.9571	0.000	1	59.9571	0.000	1	59.9571	0.000	1	59.9571	0.000	1	60.4576	0.457	6	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5]	C[3,5,6]	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-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[3,6](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[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[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[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>}	59.9730	0.000	1	59.9730	0.000	1	59.9730	0.000	1	59.9730	0.000	1	60.4576	0.457	6	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5]	C[3,5,6]	4:4:4:1:	4:4:4:4:	4:4:3:3:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-4:	C[3,5]-4:C[3,6]-4:C[5]-3:C[6]-3:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]B[6]HH)(H)	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]P[5]HH)(CH3)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]P[5]C)(C[6]O[6]O)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]B[6]HH)(H){1|P<4>,2|H<1>,2|O<2>,3|C<3>}	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]P[5]HH)(CH3){1|B<4>,1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]P[5]C)(C[6]O[6]O){1|B<4>,2|C<4>,4|H<1>}	60.9763	0.000	1	60.9763	0.000	1	60.9763	0.000	1	60.9763	0.000	1	60.4576	0.457	6	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5]	C[3,5]	4:3:4:3:	4:3:4:1:	4:4:4:1:	C[3,5]-4:C[6,6a]-3:C[3,5]-4:C[6]-3:	C[3,6]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,6]-4:C[3,5]-4:C[5]-4:H-1:	C[3,6](C[3,5]C[5,6a]C[3,5]H)(C[6,6a]C[6,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[6]O[6]N)	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]C[5]H)(H)	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[3,5]C[5,6a]C[3,6]H)(C[5]C[5,6a]HH)(H)	C[3,6](C[3,5]C[5,6a]C[3,5]H)(C[6,6a]C[6,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[6]O[6]N){1|C<4>,3|H<1>,4|C<3>}	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]C[5]H)(H){1|N<2>,1|O<2>,3|H<1>,4|C<3>}	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[3,5]C[5,6a]C[3,6]H)(C[5]C[5,6a]HH)(H){1|N<2>,1|O<2>,4|C<3>}	58.0571	0.484	2	58.0571	0.235	2	58.0571	0.235	2	58.0571	0.235	2	60.7696	5.200	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5]	C[3,5]	4:4:4:3:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-3:	C[3,5]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-3:H-1:	C[3,6](C[3,5]C[3,5]C[5]H)2(C[6]C[6]HH)(C[6]C[6]O)	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H)	C[3,6](C[3,5]C[3,5]C[5]H)2(C[6]C[6]HH)(C[6]C[6]O){1|O<1>,2|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]HH)(H){1|C<3>,2|H<1>,2|O<1>,3|C<4>}	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	58.6287	0.000	1	58.6287	0.000	1	58.6287	0.000	1	58.6287	0.000	1	60.7696	5.200	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5]	C[3,5]	4:4:4:4:	4:4:3:3:	4:4:3:3:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-4:	C[3,5]-4:C[3,6]-4:N[5]-3:C[5]-3:	C[3,5]-4:C[3,6]-4:N[5]-3:C[5]-3:	C[3,6](C[3,5]C[3,5]C[5]N[5])2(C[6]C[6]HH)2	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Co)(C[5]C[5]H)	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Co)(C[5]C[5]H)	C[3,6](C[3,5]C[3,5]C[5]N[5])2(C[6]C[6]HH)2{1|Co<5>,1|C<4>,4|C<3>,6|H<1>}	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Co)(C[5]C[5]H){2|C<3>,3|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Co)(C[5]C[5]H){2|C<3>,3|C<4>,6|H<1>}	62.4902	1.219	2	62.4902	1.485	2	62.7124	0.575	4	62.7124	0.575	4	60.7696	5.200	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5]	C[3,5]	4:4:4:4:	4:4:3:3:	4:4:3:3:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-4:	C[3,5]-4:C[3,6]-4:N[5]-3:C[5]-3:	C[3,5]-4:C[3,6]-4:N[5]-3:C[5]-3:	C[3,6](C[3,5]C[3,5]C[5]N[5])2(C[6]C[6]HH)2	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Fe)(C[5]C[5]H)	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Fe)(C[5]C[5]H)	C[3,6](C[3,5]C[3,5]C[5]N[5])2(C[6]C[6]HH)2{1|Fe<5>,1|C<4>,4|C<3>,6|H<1>}	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Fe)(C[5]C[5]H){2|C<3>,3|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,6]C[5]N[5])(C[3,6]C[3,5]C[6]2)(N[5]C[5]Fe)(C[5]C[5]H){2|C<3>,3|C<4>,6|H<1>}	62.9346	0.202	2	62.9346	0.041	2	62.7124	0.575	4	62.7124	0.575	4	60.7696	5.200	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-4:	C[3,5]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-3:H-1:	C[3,6](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6]C[6]HH)2	C[3,5](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5,6]HH)(H)	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H)	C[3,6](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6]C[6]HH)2{1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[3,5](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5,6]HH)(H){4|C<4>,4|H<1>}	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H){5|C<4>,7|H<1>}	60.5646	0.000	1	60.5646	0.000	1	60.5646	0.000	1	60.5646	0.000	1	60.7696	5.200	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,5]	C[3]	4:4:3:3:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C[6]-3:C[6]-3:	C[5,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3,6]-4:C-3:H-1:	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[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[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{1|N<3>,1|O<1>,2|C<4>,3|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[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>}	56.8185	0.000	1	56.8185	0.000	1	56.8185	0.000	1	56.8185	0.000	1	56.8185	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3,6]	4:4:3:1:	4:4:4:4:	4:4:3:4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H)	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(CH3)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(CH3){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	59.7976	0.000	1	59.7976	0.000	1	59.7976	0.000	1	59.7976	0.000	1	59.2005	0.856	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3,6]	4:4:3:1:	4:4:4:4:	4:4:4:4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:C-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H)	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[5,6]HH)(CH3)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H){1|C<3>,3|C<4>,6|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[5,6]HH)(CH3){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	59.4492	0.000	1	59.4492	0.000	1	59.4492	0.000	1	59.4492	0.000	1	59.2005	0.856	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3,6]	4:4:3:4:	4:4:4:4:	4:4:3:1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(CH3)	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(CH3){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	57.8310	0.000	1	57.8310	0.000	1	57.8310	0.000	1	57.8310	0.000	1	59.2005	0.856	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3,6]	4:4:4:4:	4:4:4:4:	4:4:3:1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[5,6]HH)(CH3)	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[5,6]HH)(CH3){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H){1|C<3>,3|C<4>,6|H<1>}	59.7242	0.000	1	59.7242	0.000	1	59.7242	0.000	1	59.7242	0.000	1	59.2005	0.856	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:C[6,6]-3:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6,6]C[6,6]2C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H)	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2)	C[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6](C[3,6,6]C[6,6]2C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	C[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)(H)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	60.3307	0.000	1	60.3307	0.000	1	60.3307	0.000	1	60.3307	0.000	1	59.9999	0.163	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[5,6]-4:C[3,6]-4:C[3]-4:C[6,6]-4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6,6]C[5,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]CO)(H)	C[3,6,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2C)	C[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6](C[3,6,6]C[5,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]CO)(H){1|C<3>,3|H<1>,4|C<4>}	C[3,6,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2C){1|O<1>,1|O<2>,4|H<1>,6|C<4>}	C[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2{1|C<3>,1|H<1>,1|O<2>,6|C<4>}	60.0119	0.000	1	60.0119	0.000	1	60.0119	0.000	1	60.1131	0.020	2	59.9999	0.163	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6]-4:C[5,6,6]-4:C[3,6]-4:C[3]-4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H)	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[5,6,6]C[5,6]2H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	C[3](C[3,6,6]C[5,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[5,6,6]C[5,6]2H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){1|O<1>,1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C[3](C[3,6,6]C[5,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2{1|O<2>,2|C<3>,3|C<4>,3|H<1>}	60.2143	0.000	1	60.2143	0.000	1	60.2143	0.000	1	60.1131	0.020	2	59.9999	0.163	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[3]-4:C[6]-4:C-4:	C[6,6]-4:C[3,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]CH)(CCHH)	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C)(H)2	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]CH)(CCHH){3|C<4>,5|H<1>}	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH){1|C<3>,4|C<4>,5|H<1>}	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C)(H)2{1|C<3>,4|C<4>,4|H<1>}	59.3073	0.000	1	59.3073	0.000	1	59.3073	0.000	1	59.7214	0.343	2	59.9999	0.163	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6,6]-4:C[5,6]-4:C[3]-4:C-4:	C[3,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[5,6]C[5,6]C[5]H)(C[3]C[3,6,6]HH)(CCHH)	C[3,6,6](C[3,6]C[5,6]C[3]C)(C[6,6]C[5,6]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]C)(H)2	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[5,6]C[5,6]C[5]H)(C[3]C[3,6,6]HH)(CCHH){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[3,6,6](C[3,6]C[5,6]C[3]C)(C[6,6]C[5,6]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH){1|C<3>,4|C<4>,5|H<1>}	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]C)(H)2{1|C<3>,4|C<4>,4|H<1>}	60.1355	0.000	1	60.1355	0.000	1	60.1355	0.000	1	59.7214	0.343	2	59.9999	0.163	5	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,5]	4:4:4:1:	4:4:4:1:	3:4:4:3:	C[3,5]-4:C[3,6]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[6]-4:H-1:	C[5,6a]-3:C[3,6]-4:C[3,6]-4:C[5]-3:	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(H)	C[3,5](C[5,6a]C[5,6a]N[6a])(C[3,6]C[3,6]C[6]H)2(C[5]C[5]H)	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(H){1|N<2>,3|C<3>,4|H<1>}	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(H){1|N<2>,3|C<3>,4|H<1>}	C[3,5](C[5,6a]C[5,6a]N[6a])(C[3,6]C[3,6]C[6]H)2(C[5]C[5]H){1|N<2>,4|C<3>,4|H<1>}	61.1225	0.112	4	61.1225	0.013	4	61.1225	0.013	4	61.1225	0.013	4	61.1225	0.013	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:3:1:	4:4:3:1:	4:4:3:3:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6,6]-3:C[6a]-3:	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6,6]C[6,6]O)(C[6a]C[6a]2)	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6,6]C[6,6]O)(C[6a]C[6a]2){4|C<3>,5|H<1>}	59.7606	0.361	2	59.7606	0.130	2	59.7606	0.130	2	59.7606	0.130	2	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:3:1:	4:4:3:1:	4:4:4:1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[6,6]-4:C[3,6]-4:C[3,6]-4:H-1:	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(H){2|H<1>,5|C<3>}	57.8618	0.318	10	57.8618	0.101	10	57.8618	0.101	10	57.8618	0.101	10	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:3:1:	4:4:3:1:	4:4:4:3:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[6,6]-4:C[3,6]-4:C[3,6]-4:C[6a]-3:	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2){5|H<1>,6|C<3>}	58.1806	0.299	12	58.1806	0.090	12	58.1806	0.090	12	58.1806	0.090	12	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:3:1:	4:4:3:1:	4:4:4:4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	59.8695	0.398	2	59.8695	0.158	2	59.1091	0.855	4	59.1091	0.855	4	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:3:1:	4:4:3:1:	4:4:4:4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	58.3488	0.308	2	58.3488	0.095	2	59.1091	0.855	4	59.1091	0.855	4	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:3:1:	4:4:3:3:	4:4:4:1:	C[3,6]-4:C[3,6,6]-4:C[6,6a]-3:H-1:	C[3,6]-4:C[3,6,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,6]-4:C[6,6]-4:H-1:	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(H)	C[3,6](C[3,6]C[3,6,6]C[6,6a]H)(C[3,6,6]C[3,6]C[6,6]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[6,6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C[3,6](C[3,6]C[3,6,6]C[6,6a]H)(C[3,6,6]C[3,6]C[6,6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|S<4>,4|C<3>,4|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[6,6]C[6,6]HH)(H){2|H<1>,5|C<3>}	59.1938	0.000	1	59.1938	0.000	1	59.1938	0.000	1	59.1938	0.000	1	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[5,6,6]-4:C[3,6]-4:C[3,6]-4:H-1:	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H)	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H)	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H)	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H){1|H<1>,1|O<2>,4|C<4>}	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H){1|O<1>,3|O<2>,4|C<4>,4|H<1>}	59.2359	0.000	1	59.2359	0.000	1	59.2359	0.000	1	59.2359	0.000	1	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:3:1:	4:4:4:1:	4:4:4:4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6]-4:C[6]-4:	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H)	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6]C[6,6]HO)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H){1|O<2>,4|C<4>,6|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6]C[6,6]HO)(C[6]C[6]HH){1|O<1>,3|C<4>,5|H<1>}	58.3328	0.000	1	58.3328	0.000	1	58.3328	0.000	1	58.3328	0.000	1	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:3:3:	4:4:3:1:	4:4:4:1:	C[3,6]-4:C[3,6,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,6,6]-4:C[6,6a]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6,6]-4:H-1:	C[3,6](C[3,6]C[3,6,6]C[6,6a]H)(C[3,6,6]C[3,6]C[6,6]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(H)	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[6,6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3,6,6]C[6,6a]H)(C[3,6,6]C[3,6]C[6,6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|S<4>,4|C<3>,4|H<1>}	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[6,6]C[6,6]HH)(H){2|H<1>,5|C<3>}	57.8153	0.000	1	57.8153	0.000	1	57.8153	0.000	1	57.8153	0.000	1	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:3:3:	4:4:4:1:	4:4:4:2:	C[3,6,6]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,6,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6]-4:O[6]-2:	C[3,6](C[3,6,6]C[3,6]C[6]O[6])(C[3,6]C[3,6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6]O[6])(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6a]2O[6])(O[6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6]O[6])(C[3,6]C[3,6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<4>,4|C<3>,5|H<1>}	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6]O[6])(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6a]2O[6])(O[6]C[6]){1|C<4>,5|H<1>,7|C<3>}	58.4833	0.000	1	58.4833	0.000	1	58.4833	0.000	1	58.4833	0.000	1	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:3:4:	4:4:4:1:	4:4:4:1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:S-4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6,6]-4:H-1:	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]S)(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(C[6,6]C[6]2C)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]S)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[3,6,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(C[6,6]C[6]2C)(H){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	59.6353	0.000	1	59.6353	0.000	1	59.6353	0.000	1	59.6353	0.000	1	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:3:4:	4:4:4:1:	4:4:4:3:	C[3,6,6]-4:C[3,6]-4:C[5a]-3:C[6]-4:	C[3,6]-4:C[3,6,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6]-4:C[6]-3:	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[5a]C[5a]N[5a])(C[6]N[6]HH)	C[3,6](C[3,6]C[3,6,6]C[5a]C[6])(C[3,6,6]C[3,6]C[6]2)(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[5a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]H)	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[5a]C[5a]N[5a])(C[6]N[6]HH){1|C<4>,2|S<4>,4|C<3>,6|H<1>}	C[3,6](C[3,6]C[3,6,6]C[5a]C[6])(C[3,6,6]C[3,6]C[6]2)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|C<3>,2|N<3>,5|H<1>}	C[3,6,6](C[3,6]C[3,6]C[5a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]H){2|C<3>,2|N<3>,7|H<1>}	60.1839	0.436	2	60.1839	0.190	2	60.1839	0.190	2	60.1839	0.190	2	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[5,6,6]-4:C[3,6]-4:C[3,6]-4:H-1:	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H)	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H)	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H)	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H){1|H<1>,1|O<2>,4|C<4>}	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H){1|O<1>,3|O<2>,4|C<4>,4|H<1>}	60.0132	0.000	1	60.0132	0.000	1	60.0132	0.000	1	60.0132	0.000	1	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6]-4:C[6]-4:	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6]C[6,6]HO)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H){1|O<2>,4|C<4>,6|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6]C[6,6]HO)(C[6]C[6]HH){1|O<1>,3|C<4>,5|H<1>}	61.4154	0.000	1	61.4154	0.000	1	61.4154	0.000	1	61.4154	0.000	1	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:4:1:	4:4:3:3:	4:4:4:2:	C[3,6]-4:C[3,6,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,6]-4:C[6]-4:O[6]-2:	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6]O[6])(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[6]O[6])(C[3,6]C[3,6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6a]2O[6])(O[6]C[6])	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6]O[6])(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C[3,6](C[3,6,6]C[3,6]C[6]O[6])(C[3,6]C[3,6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<4>,4|C<3>,5|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6a]2O[6])(O[6]C[6]){1|C<4>,5|H<1>,7|C<3>}	59.9690	0.000	1	59.9690	0.000	1	59.9690	0.000	1	59.9690	0.000	1	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:4:1:	4:4:3:4:	4:4:4:1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:S-4:	C[3,6]-4:C[3,6]-4:C[6,6]-4:H-1:	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]S)(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	C[3,6,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(C[6,6]C[6]2C)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]S)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(C[6,6]C[6]2C)(H){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	60.4154	0.000	1	60.4154	0.000	1	60.4154	0.000	1	60.4154	0.000	1	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:4:1:	4:4:3:4:	4:4:4:3:	C[3,6]-4:C[3,6,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[5a]-3:C[6]-4:	C[3,6]-4:C[3,6]-4:C[6]-4:C[6]-3:	C[3,6](C[3,6]C[3,6,6]C[5a]C[6])(C[3,6,6]C[3,6]C[6]2)(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[5a]C[5a]N[5a])(C[6]N[6]HH)	C[3,6,6](C[3,6]C[3,6]C[5a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]H)	C[3,6](C[3,6]C[3,6,6]C[5a]C[6])(C[3,6,6]C[3,6]C[6]2)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|C<3>,2|N<3>,5|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[5a]C[5a]N[5a])(C[6]N[6]HH){1|C<4>,2|S<4>,4|C<3>,6|H<1>}	C[3,6,6](C[3,6]C[3,6]C[5a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]H){2|C<3>,2|N<3>,7|H<1>}	60.8233	0.542	2	60.8233	0.294	2	60.8233	0.294	2	60.8233	0.294	2	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){1|O<2>,4|H<1>,6|C<4>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){5|H<1>,6|C<4>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]C[5]H)(C[6]C[6]CC){6|C<4>,7|H<1>}	59.9698	0.000	1	60.7009	1.069	2	60.7009	1.069	2	60.7009	1.069	2	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6,6]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){5|H<1>,6|C<4>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){1|O<2>,4|H<1>,6|C<4>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]C[5]H)(C[6]C[6]CC){6|C<4>,7|H<1>}	61.4320	0.000	1	60.7009	1.069	2	60.7009	1.069	2	60.7009	1.069	2	58.8788	1.288	44	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:1:	3:4:4:1:	4:4:3:1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H){6|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	60.2277	0.000	1	60.2277	0.000	1	60.2277	0.000	1	60.3560	0.039	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:1:	3:4:4:1:	4:4:3:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	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[6a]H)(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[6a]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)2(C[6a]C[6a]2)(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[6a]H)(H){1|H<1>,6|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[6a]H)(H){1|H<1>,6|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)2(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	60.4201	0.229	2	60.4201	0.053	2	60.4201	0.053	2	60.3560	0.039	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:1:	3:4:4:1:	4:4:4:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:Br-1:	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)	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)	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){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]BrC)(H){1|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]HH)(Br){4|C<3>}	59.9160	0.065	2	59.9160	0.004	2	59.9160	0.004	2	59.9160	0.004	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:1:	4:4:3:1:	4:4:3:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-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]CH)(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[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){1|F<1>,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[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>}	60.5845	0.046	2	60.5633	0.002	3	60.5633	0.002	3	60.5633	0.002	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:1:	4:4:3:1:	4:4:3:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-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]CH)(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[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){1|H<1>,1|O<2>,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[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>}	60.5210	0.000	1	60.5633	0.002	3	60.5633	0.002	3	60.5633	0.002	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:1:	4:4:3:3:	4:4:3:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	C[3,6]-4:C[3,6]-4:C-3:H-1:	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[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(NOO)	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){1|N<2>,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]H)(NOO){1|H<1>,2|C<3>}	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>}	60.4609	0.009	2	60.4609	0.000	2	60.4609	0.000	2	60.4609	0.000	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H){1|N<3>,2|H<1>,3|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	59.1615	0.000	1	59.1615	0.000	1	59.1615	0.000	1	59.1615	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:1:	4:4:4:1:	4:4:3:3:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-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)	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[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){1|C<4>,2|C<3>,3|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[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>}	60.6193	0.000	1	60.6193	0.000	1	60.2468	0.146	3	60.2468	0.146	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:1:	4:4:4:1:	4:4:3:3:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-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)	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[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){1|C<4>,2|C<3>,3|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[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>}	60.0606	0.291	2	60.0606	0.085	2	60.2468	0.146	3	60.2468	0.146	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:1:	4:4:4:3:	4:4:1:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	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](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N[6])(C[3]C[3,6]Cl2)(H)	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	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>}	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>}	59.9615	0.104	2	59.9615	0.011	2	59.9615	0.011	2	59.9615	0.011	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:3:	4:3:4:1:	4:4:3:1:	C[5a,6]-3:C[3,6]-4:C[3]-4:C[6a]-3:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6a]C[6a]2)	C[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(H)	C[3](C[3,6]C[5a,6]C[3,6]C[6a])(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6a]C[6a]2){1|N<3>,3|H<1>,7|C<3>}	C[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(H){1|H<1>,8|C<3>}	C[3](C[3,6]C[5a,6]C[3,6]C[6a])(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H){2|H<1>,8|C<3>}	59.5586	0.000	1	59.5586	0.000	1	59.5586	0.000	1	59.5586	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:3:	4:4:4:1:	4:4:1:1:	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[3,6]-4:Cl-1:Cl-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]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)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(Cl)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>}	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>}	58.8818	0.000	1	58.8818	0.000	1	58.8818	0.000	1	58.2092	0.905	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:3:	4:4:4:1:	4:4:1:1:	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[3,6]-4:F-1:F-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]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)	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){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>}	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>}	57.5366	0.000	1	57.5366	0.000	1	57.5366	0.000	1	58.2092	0.905	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	3:4:4:4:	4:4:4:1:	4:4:1:1:	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[3,6]-4:F-1:F-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)	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){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>}	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>}	58.0955	0.000	1	58.0955	0.000	1	58.0955	0.000	1	58.0955	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:3:4:1:	3:4:4:3:	4:4:3:1:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:C[6a]-3:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(H)	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6a]C[6a]2)	C[3](C[3,6]C[5a,6]C[3,6]C[6a])(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(H){1|H<1>,8|C<3>}	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6a]C[6a]2){1|N<3>,3|H<1>,7|C<3>}	C[3](C[3,6]C[5a,6]C[3,6]C[6a])(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H){2|H<1>,8|C<3>}	60.8735	0.000	1	60.8735	0.000	1	60.8735	0.000	1	60.8735	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:3:4:1:	4:3:4:1:	4:4:4:3:	C[3,6]-4:C[6]-3:C[3]-4:H-1:	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](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H)	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)	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[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>}	62.1642	0.609	2	62.1642	0.371	2	62.1642	0.371	2	62.1642	0.371	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:3:4:1:	4:3:4:4:	4:4:4:1:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[6a]-3:C[3]-4:C[6]-4:	C[3,6]-4:C[3,6]-4:C-4:H-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)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6a]C[6a,6a]C[6a])(C[3]C[3,6]CH)(C[6]C[6]CH)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H)	C[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)(H){2|C<4>,2|H<1>,4|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6a]C[6a,6a]C[6a])(C[3]C[3,6]CH)(C[6]C[6]CH){3|H<1>,5|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H){1|H<1>,2|C<4>,4|C<3>}	60.1224	0.000	1	60.1224	0.000	1	60.1224	0.000	1	60.1224	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:3:4:1:	4:4:3:3:	4:4:1:1:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-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](C[3,6]C[6a]C[3]N[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)(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)	C[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[6,6a]C[3,6]H)(H)2	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>}	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>}	59.1851	0.242	4	59.1851	0.058	4	59.1851	0.058	4	59.1851	0.058	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:3:4:1:	4:4:3:3:	4:4:4:1:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,6]-4:C[3]-4:H-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]C[3]H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(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]C[3]H)(H){2|C<4>,3|H<1>,5|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<4>,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]H)(C[3]C[3]2H)(H){3|H<1>,7|C<3>}	59.8793	0.240	4	59.8793	0.058	4	59.8793	0.058	4	59.8793	0.058	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[6,6]-3:C[3]-4:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H)	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H){1|C<3>,2|H<1>,4|C<4>}	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<3>,2|H<1>,4|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2{1|C<3>,1|H<1>,3|C<4>}	59.0471	0.314	2	59.0471	0.099	2	59.0471	0.099	2	59.0471	0.099	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:3:4:3:	4:4:3:4:	4:4:3:1:	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:C[3,6]-4:C-3:H-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[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){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[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>}	59.7762	0.000	1	59.7762	0.000	1	59.7762	0.000	1	59.7762	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:3:4:4:	4:3:4:1:	4:4:4:1:	C[3,6]-4:C[6a]-3:C[3]-4:C[6]-4:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6a]C[6a,6a]C[6a])(C[3]C[3,6]CH)(C[6]C[6]CH)	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)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6a]C[6a,6a]C[6a])(C[3]C[3,6]CH)(C[6]C[6]CH){3|H<1>,5|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)(H){2|C<4>,2|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]H)(CC[6a]HH)(H){1|H<1>,2|C<4>,4|C<3>}	59.2399	0.000	1	59.2399	0.000	1	59.2399	0.000	1	59.2399	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:2:3:	4:4:4:3:	4:4:1:1:	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:C[3,6]-4:H-1:H-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[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]C)(H)2	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[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>}	60.2121	0.000	1	60.2121	0.000	1	60.2121	0.000	1	60.2121	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:2:3:	4:4:4:4:	4:4:4:1:	C[3,6]-4:C[3]-4:S[6]-2:N-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[3,6](C[3,6]C[3]P[6]C)(C[3]C[3,6]CH)(S[6]C[6,6a])(NCC)	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)	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>}	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>}	61.3490	0.000	1	61.3490	0.000	1	61.3490	0.000	1	61.3490	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:2:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:O[6]-2:C-4:	C[3,6]-4:C[3]-4:S[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]S[6]C)(C[3]C[3,6]Cl2)(O[6]C[6])(CH3)	C[3,6](C[3,6]C[3]O[6]C)(C[3]C[3,6]Cl2)(S[6]C[6]OO)(CH3)	C[3](C[3,6]C[3,6]O[6]C)(C[3,6]C[3,6]S[6]C)(Cl)2	C[3,6](C[3,6]C[3]S[6]C)(C[3]C[3,6]Cl2)(O[6]C[6])(CH3){1|C<4>,2|H<1>,2|O<1>}	C[3,6](C[3,6]C[3]O[6]C)(C[3]C[3,6]Cl2)(S[6]C[6]OO)(CH3){1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]O[6]C)(C[3,6]C[3,6]S[6]C)(Cl)2{2|C<4>,2|O<1>}	59.8830	0.000	1	59.8830	0.000	1	59.8830	0.000	1	59.8830	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	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[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[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){1|N<2>,1|N<3>}	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[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>}	60.0382	0.026	2	60.0382	0.001	2	60.0382	0.001	2	60.3347	0.062	7	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:B[5]-3:H-1:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]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]B[5]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]2)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H){2|C<3>,2|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]B[5]H)(H){1|H<1>,1|O<1>,2|C<3>,3|O<2>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	60.4257	0.000	1	60.4257	0.000	1	60.4257	0.000	1	60.3347	0.062	7	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	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[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[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){1|H<1>,2|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[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>}	60.3009	0.077	2	60.3746	0.019	3	60.4603	0.042	4	60.3347	0.062	7	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	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[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[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){1|H<1>,2|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[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>}	60.5219	0.000	1	60.3746	0.019	3	60.4603	0.042	4	60.3347	0.062	7	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	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[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[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){1|S<4>,2|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[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>}	60.7173	0.000	1	60.7173	0.000	1	60.4603	0.042	4	60.3347	0.062	7	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-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)	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[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){2|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[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>}	60.5006	0.000	1	60.5006	0.000	1	60.5006	0.000	1	60.5006	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:4:	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[3,6]-4:C[6a]-3:C-4:	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)	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)	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>}	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>}	61.6844	0.000	1	61.6844	0.000	1	61.6844	0.000	1	61.6844	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	3:4:4:1:	4:4:4:3:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4: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)	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[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){1|H<1>,2|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[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>}	60.7856	0.000	1	60.7856	0.000	1	60.7856	0.000	1	60.7856	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:3:4:3:	4:4:4:3:	C[3,6]-4:C[3]-4:C[6]-3:H-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](C[3,6]C[3]C[6]C)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	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[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[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>}	60.1472	0.000	1	60.1472	0.000	1	60.1472	0.000	1	60.1472	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(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[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){1|C<3>,2|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|C<3>,1|C<4>,1|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){1|C<4>,1|H<1>,2|C<3>}	59.7573	0.000	1	59.7573	0.000	1	60.2790	0.544	2	60.1865	0.588	8	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-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)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H)	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){1|C<3>,1|C<4>,1|H<1>}	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[3](C[3,6]C[3,6]C[6]H)2(COO)(H){1|C<4>,1|H<1>,2|C<3>}	60.8008	0.000	1	60.8008	0.000	1	60.2790	0.544	2	60.1865	0.588	8	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	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]-4:C[6a]-3:H-1:	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)	C[3](C[3,6]C[3,6]C[6]F)2(C[6a]C[6a]2)(H)	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>}	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>}	61.1095	0.081	2	61.1095	0.007	2	60.4343	0.865	4	60.1865	0.588	8	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	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]-4:C[6a]-3:H-1:	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)	C[3](C[3,6]C[3,6]C[6]F)2(C[6a]C[6a]2)(H)	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>}	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>}	59.7591	0.875	2	59.7591	0.766	2	60.4343	0.865	4	60.1865	0.588	8	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H){1|H<1>,1|O<2>,3|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H){1|H<1>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,5|C<3>}	59.4955	0.000	1	59.4955	0.000	1	59.5983	0.021	2	60.1865	0.588	8	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H){1|H<1>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H){1|H<1>,1|O<2>,3|C<3>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,5|C<3>}	59.7012	0.000	1	59.7012	0.000	1	59.5983	0.021	2	60.1865	0.588	8	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:2:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-2:	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(CN)	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){2|H<1>,3|C<3>}	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){2|H<1>,3|C<3>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(CN){4|C<3>,4|H<1>}	60.1886	0.000	1	60.1886	0.000	1	60.1886	0.000	1	60.1886	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:3:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H){1|H<1>,1|N<2>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H){1|H<1>,1|N<2>,5|C<3>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)2{2|N<2>,4|H<1>,6|C<3>}	60.0534	0.200	2	60.0534	0.040	2	60.0534	0.040	2	60.0534	0.040	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:1:	4:4:4:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:P-4:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H)	C[3](C[3,6]C[3,6]C[6]H)2(PC3)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(PC3)(H){2|C<3>,2|H<1>}	59.5976	0.287	2	59.5976	0.083	2	59.5976	0.083	2	59.5976	0.083	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:4:	4:4:3:3:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|O<1>,4|C<3>,4|H<1>}	60.4179	0.178	2	60.5495	0.837	4	60.6495	0.441	8	60.6495	0.441	8	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:4:	4:4:3:3:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|H<1>,2|O<1>,4|C<3>,4|C<4>}	60.6810	1.552	2	60.5495	0.837	4	60.6495	0.441	8	60.6495	0.441	8	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:4:	4:4:3:3:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[4,6]O)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[4,6]O)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[4,6]O)(H){1|O<1>,3|C<4>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[4,6]O)(CH3){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|O<1>,4|C<3>,4|H<1>}	60.6299	0.641	2	60.6299	0.411	2	60.6495	0.441	8	60.6495	0.441	8	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:4:	4:4:3:3:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H){1|C<4>,1|O<1>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3){1|H<1>,1|O<1>,5|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|O<1>,4|H<1>,6|C<3>}	60.9857	0.000	1	60.8693	0.027	2	60.6495	0.441	8	60.6495	0.441	8	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:3:4:	4:4:3:3:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|O<1>,4|C<3>,4|H<1>}	60.7528	0.000	1	60.8693	0.027	2	60.6495	0.441	8	60.6495	0.441	8	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H){1|C<3>,1|C<4>}	C[3](C[3,6]C[3,6]C[6]H)2(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	59.4212	0.000	1	59.4212	0.000	1	59.4212	0.000	1	58.6833	0.192	6	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2{1|O<1>,2|C<3>,2|C<4>}	58.2103	0.000	1	58.2103	0.000	1	58.2103	0.000	1	58.6833	0.192	6	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-3:I-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I)	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I){1|C<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2{1|O<1>,2|C<4>,2|H<1>}	58.6171	0.241	4	58.6171	0.058	4	58.6171	0.058	4	58.6833	0.192	6	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:4:1:	4:4:2:2:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[5,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:O-2:O-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)	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)	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){1|C<3>,1|C<4>,2|H<1>}	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>}	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>}	58.4063	0.000	1	58.4063	0.000	1	58.4063	0.000	1	58.4063	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-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)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]HH)(H)	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){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[3](C[3,6]C[3,6]C[6]H)2(CCH)(H){1|C<3>,1|N<3>,3|H<1>}	59.5750	0.000	1	59.5750	0.000	1	59.5750	0.000	1	59.4060	0.035	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:N-3:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H){1|O<1>,2|C<4>,2|H<1>}	59.4077	0.000	1	59.4077	0.000	1	59.4077	0.000	1	59.4060	0.035	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){1|N<3>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,3|C<3>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|N<3>,3|C<3>,5|H<1>}	59.1463	0.000	1	59.1463	0.000	1	59.3206	0.061	2	59.4060	0.035	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	59.4949	0.000	1	59.4949	0.000	1	59.3206	0.061	2	59.4060	0.035	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:2:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-2:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN){1|O<1>,2|C<4>,2|H<1>}	59.7193	0.000	1	59.7193	0.000	1	59.7193	0.000	1	59.7193	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3){1|O<1>,2|C<4>,2|H<1>}	58.2092	0.000	1	58.2092	0.000	1	57.9926	0.094	2	57.9926	0.094	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<2>,1|C<4>,1|H<1>,1|O<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|O<1>,2|C<4>,2|H<1>}	57.7760	0.000	1	57.7760	0.000	1	57.9926	0.094	2	57.9926	0.094	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:2:	4:4:4:1:	4:4:1:1:	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[3,6]-4:Br-1:Br-1:	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)	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){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>}	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>}	58.8230	0.000	1	58.8230	0.000	1	58.8230	0.000	1	58.9632	0.018	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:2:	4:4:4:1:	4:4:1:1:	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[3,6]-4:Cl-1:Cl-1:	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)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	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>}	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>}	59.0332	0.084	2	59.0332	0.007	2	59.0332	0.007	2	58.9632	0.018	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:2:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:C-2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3: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)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(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)(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){1|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[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)(COO)(H){1|N<2>,2|C<4>,2|H<1>}	58.4564	0.000	1	58.4564	0.000	1	58.4564	0.000	1	58.4564	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:2:	4:4:4:3:	4:4:1:1:	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:C[3,6]-4:H-1:H-1:	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)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]O)(H)2	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>}	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>}	61.2250	0.000	1	61.2250	0.000	1	61.2250	0.000	1	61.2250	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:3:	3:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	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[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[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){1|H<1>,2|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[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>}	58.5389	0.021	2	58.5389	0.000	2	58.5389	0.000	2	58.5389	0.000	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:3:	4:3:4:1:	4:4:1:1:	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[3,6]-4:H-1: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)	C[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[6,6a]C[3,6]H)(H)2	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>}	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>}	60.0780	0.214	5	60.0780	0.046	5	60.0780	0.046	5	60.0780	0.046	5	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:3:	4:3:4:1:	4:4:4:1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]C[6]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]C[3]H)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<4>,3|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]C[3]H)(H){2|C<4>,3|H<1>,5|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H){3|H<1>,7|C<3>}	59.5934	0.136	4	59.5934	0.018	4	59.5934	0.018	4	59.5934	0.018	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:3:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]N[6]O)(NOO)	C[3,6](C[3,6]C[3]C[6]N)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]N)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]N[6]O)(NOO){1|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]N)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]N)(H)2{1|C<4>,1|N<3>,1|O<1>,2|H<1>}	59.0654	0.424	2	59.0654	0.180	2	59.0654	0.180	2	58.7773	0.116	5	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:3:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-3:N[5]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(N[5]C[5]2)	C[3,6](C[3,6]C[3]C[6]N[5])(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]N[5])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(N[5]C[5]2){1|C<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[3,6](C[3,6]C[3]C[6]N[5])(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]N[5])(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,2|H<1>,3|C<4>}	58.6161	0.000	2	58.6161	0.000	2	58.6161	0.000	2	58.7773	0.116	5	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:3:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]H){1|N<3>,2|C<3>,5|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,3|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2{1|N<3>,3|C<3>,3|H<1>}	58.5233	0.000	1	58.5233	0.000	1	58.5233	0.000	1	58.7773	0.116	5	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:3:	4:4:4:1:	4:4:3:1:	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[3,6]-4:C-3: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)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(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)(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){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[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>}	58.3618	0.000	1	58.3618	0.000	1	58.3618	0.000	1	58.3618	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:3:	4:4:4:3:	4:4:1:1:	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:C[3,6]-4:H-1:H-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[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]C)(H)2	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[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>}	58.6538	0.000	1	58.6538	0.000	1	58.6538	0.000	1	58.6538	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:3:	4:4:4:4:	4:4:1:1:	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:C[3,6]-4:H-1:H-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[3](C[3,6]C[3,6]C[6]C)2(H)2	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[3](C[3,6]C[3,6]C[6]C)2(H)2{1|O<1>,2|C<4>,2|H<1>}	58.4800	0.000	1	58.4800	0.000	1	58.4800	0.000	1	57.9987	0.463	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:3:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]O){1|N<3>,2|C<3>,6|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|C<4>,1|O<1>,1|S<4>,2|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	57.5174	0.000	1	57.5174	0.000	1	57.5174	0.000	1	57.9987	0.463	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:4:	4:3:4:3:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	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](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[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[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[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>}	61.0215	0.000	1	61.0215	0.000	1	61.0215	0.000	1	61.0215	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:4:	4:4:3:1:	4:4:3:3:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|O<1>,4|C<3>,4|H<1>}	59.7481	0.000	1	59.9483	0.035	3	59.9483	0.035	3	59.9483	0.035	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:4:	4:4:3:1:	4:4:3:3:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|H<1>,2|O<1>,4|C<3>,4|C<4>}	60.0484	0.104	2	59.9483	0.035	3	59.9483	0.035	3	59.9483	0.035	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CC3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CC)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CC3){1|C<3>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CC)(H){1|C<3>,1|H<1>,1|O<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|O<1>,2|C<3>,2|C<4>}	58.3188	0.000	1	58.3188	0.000	1	58.3188	0.000	1	58.3221	0.000	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]2H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]2H){1|C<4>,2|C<3>,2|N<3>,7|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	58.3254	0.000	1	58.3254	0.000	1	58.3254	0.000	1	58.3221	0.000	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:4:	4:4:4:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-3:S-4:	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](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	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[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[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>}	58.5052	0.000	1	58.5052	0.000	1	58.5052	0.000	1	58.5052	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3,6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]2C[6])(C[3]C[3,6]HH)(C[6]C[6]H)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH)	C[3](C[3,6]C[3,6]C[3]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[3]2C[6])(C[3]C[3,6]HH)(C[6]C[6]H)(CH3){1|N<3>,2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH){1|C<3>,1|S<4>,5|H<1>}	C[3](C[3,6]C[3,6]C[3]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	59.1124	0.000	1	59.1124	0.000	1	59.1124	0.000	1	58.9767	0.642	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)2(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(CH3){1|N<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|C<3>,1|H<1>,1|S<4>}	C[3](C[3,6]C[3,6]C[6]C)2(H)2{1|C<3>,1|N<3>,3|H<1>}	58.8180	0.000	1	58.8180	0.000	1	58.8180	0.000	1	58.9767	0.642	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[5,5,6]-4:C[3,6]-4:C[3]-4:C-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[5,5,6]C[3]C)(C[3]C[3,6]HH)(C[6]C[6]O)(CH3)	C[3,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(CH3)	C[3](C[3,6]C[5,5,6]C[3,6]C)(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[5,5,6]C[3]C)(C[3]C[3,6]HH)(C[6]C[6]O)(CH3){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(CH3){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[3](C[3,6]C[5,5,6]C[3,6]C)(C[3,6]C[3,6]C[6]C)(H)2{1|O<1>,1|O<2>,3|C<4>}	58.0179	0.000	1	58.0179	0.000	1	58.0179	0.000	1	58.9767	0.642	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|O<2>,2|H<1>,3|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|N<3>,3|C<3>,4|H<1>}	59.9584	0.000	1	59.9584	0.000	1	59.9584	0.000	1	58.9767	0.642	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H){1|N<3>,2|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	60.6024	0.000	1	60.6024	0.000	1	60.6024	0.000	1	60.6024	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	3:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3: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)	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[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){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[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>}	61.9617	0.000	1	61.9617	0.000	1	61.9617	0.000	1	61.5752	0.120	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	3:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6a]-3:C[3]-4:C[3,6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H){2|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H){1|C<4>,3|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,4|C<3>,4|H<1>}	61.3820	0.127	2	61.3820	0.016	2	61.3820	0.016	2	61.5752	0.120	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	3:4:4:1:	4:4:3:3:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3: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)	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[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){1|H<1>,6|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[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>}	61.9222	0.000	1	61.9222	0.000	1	61.6056	0.200	2	61.6351	0.145	5	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	3:4:4:1:	4:4:3:3:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3: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)	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[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){1|H<1>,1|N<3>,5|C<3>}	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[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>}	61.2890	0.000	1	61.2890	0.000	1	61.6056	0.200	2	61.6351	0.145	5	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	3:4:4:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-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]HH)(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]CC)(H)	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){1|C<4>,1|H<1>,2|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|C<4>,2|C<3>,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){1|C<4>,2|C<3>,2|H<1>}	61.1790	0.000	1	61.1790	0.000	1	61.6548	0.188	3	61.6351	0.145	5	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	3:4:4:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-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]HH)(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]CC)(H)	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){1|C<4>,1|H<1>,2|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|C<4>,2|C<3>,3|H<1>}	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>}	61.8927	0.191	2	61.8927	0.037	2	61.6548	0.188	3	61.6351	0.145	5	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	3:4:4:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	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](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]Cl2)(C[6]C[6]HH)(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]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	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>}	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>}	60.3728	0.000	1	60.3728	0.000	1	60.3728	0.000	1	59.4618	1.660	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	3:4:4:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	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](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(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]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	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>}	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>}	58.5509	0.000	1	58.5509	0.000	1	58.5509	0.000	1	59.4618	1.660	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	3:4:4:3:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-4:H-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](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6]O[6]HH)(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[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){2|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)(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>}	61.8340	0.000	1	61.8340	0.000	1	61.8340	0.000	1	61.8340	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	3:4:4:3:	4:4:4:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6]-3:C[3,6]-4:C[3]-4:C[6a]-3:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6](C[3,6]C[6,6]C[6a]C[3])(C[3]C[3,6]CH)(C[6]O[6]HH)(H)	C[3,6](C[6,6]C[6,6]C[6])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6a]C[6a]2)	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H)	C[3,6](C[3,6]C[6,6]C[6a]C[3])(C[3]C[3,6]CH)(C[6]O[6]HH)(H){1|C<4>,3|C<3>}	C[3,6](C[6,6]C[6,6]C[6])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	61.2480	0.000	1	61.2480	0.000	1	61.2480	0.000	1	61.2480	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	3:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-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](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(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)	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){2|C<3>,2|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>}	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>}	59.0572	0.000	1	59.0572	0.000	1	59.0572	0.000	1	59.0572	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[6,6]-3:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<3>,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])(C[3]C[3,6]HH)(H){1|C<3>,2|H<1>,4|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2{1|C<3>,1|H<1>,3|C<4>}	60.6231	0.318	2	60.6231	0.101	2	60.6231	0.101	2	60.6231	0.101	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H)	C[3](C[3,6]C[3,6]C[6]H)2(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H){1|C<3>,1|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	60.2931	0.000	1	60.2931	0.000	1	60.2931	0.000	1	60.8904	0.126	6	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:I-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I){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]I)(H)2{1|O<1>,2|C<4>,2|H<1>}	61.0001	0.257	4	61.0001	0.066	4	61.0001	0.066	4	60.8904	0.126	6	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2{1|O<1>,2|C<3>,2|C<4>}	61.0492	0.000	1	61.0492	0.000	1	61.0492	0.000	1	60.8904	0.126	6	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:1:	4:4:2:2:	C[5,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:O-2:O-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)	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]OO)(C[6]C[6]C)(H)	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){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	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>}	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>}	59.9091	0.000	1	59.9091	0.000	1	59.9091	0.000	1	59.9091	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-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)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	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){1|C<3>,1|H<1>,1|S<4>}	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[3](C[3,6]C[3,6]C[6]H)2(CCH)(H){1|C<3>,1|N<3>,3|H<1>}	61.3606	0.000	1	61.3606	0.000	1	61.3606	0.000	1	61.2939	0.350	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:N-3:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H){1|O<1>,2|C<4>,2|H<1>}	60.4940	0.000	1	60.4940	0.000	1	60.4940	0.000	1	61.2939	0.350	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	61.3994	0.000	1	61.3994	0.000	1	61.6606	0.136	2	61.2939	0.350	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,3|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){1|N<3>,2|C<3>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|N<3>,3|C<3>,5|H<1>}	61.9218	0.000	1	61.9218	0.000	1	61.6606	0.136	2	61.2939	0.350	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-2:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN){1|O<1>,2|C<4>,2|H<1>}	60.8859	0.000	1	60.8859	0.000	1	60.8859	0.000	1	60.8859	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3){1|O<1>,2|C<4>,2|H<1>}	61.5589	0.000	1	61.5589	0.000	1	61.5088	0.005	2	61.5088	0.005	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<2>,1|C<4>,1|H<1>,1|O<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|O<1>,2|C<4>,2|H<1>}	61.4588	0.000	1	61.4588	0.000	1	61.5088	0.005	2	61.5088	0.005	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-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](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CO)(H)	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[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[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>}	61.0682	0.000	1	61.0682	0.000	1	60.7269	0.233	2	60.8530	0.095	5	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-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](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	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[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[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>}	60.3856	0.000	1	60.3856	0.000	1	60.7269	0.233	2	60.8530	0.095	5	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:N[5]-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]N[5])(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(N[5]C[5]2)	C[3](C[3,6]C[3,6]C[6]N[5])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]N[5])(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,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]HH)(C[6]C[6]O)(N[5]C[5]2){1|C<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[3](C[3,6]C[3,6]C[6]N[5])(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,2|H<1>,3|C<4>}	60.8120	0.000	2	60.8120	0.000	2	60.8120	0.000	2	60.8530	0.095	5	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,3|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]H){1|N<3>,2|C<3>,5|H<1>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2{1|N<3>,3|C<3>,3|H<1>}	61.1870	0.000	1	61.1870	0.000	1	61.1870	0.000	1	60.8530	0.095	5	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:3:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]CH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]CH)(H){1|H<1>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,4|H<1>,5|C<3>}	62.1768	0.000	1	62.1768	0.000	1	62.0130	0.054	2	62.0130	0.054	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:3:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]HH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]HH)(H){1|H<1>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|O<2>,5|C<3>,5|H<1>}	61.8493	0.000	1	61.8493	0.000	1	62.0130	0.054	2	62.0130	0.054	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CC)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CC3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CC)(H){1|C<3>,1|H<1>,1|O<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CC3){1|C<3>,3|C<4>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|O<1>,2|C<3>,2|C<4>}	60.6414	0.000	1	60.6414	0.000	1	60.6414	0.000	1	60.6230	0.001	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]2H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]2H){1|C<4>,2|C<3>,2|N<3>,7|H<1>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	60.6045	0.000	1	60.6045	0.000	1	60.6045	0.000	1	60.6230	0.001	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Br-1:F-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)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]BrF)(C[6]C[3,6]HH)(H)	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){2|C<4>,3|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>}	C[3](C[3,6]C[3,6]C[6]H)2(Br)(F){2|C<4>,4|H<1>}	58.3534	0.176	2	58.3534	0.031	2	58.3534	0.031	2	58.8493	0.353	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(Cl)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H){2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H){2|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(Cl)2{2|C<3>,4|H<1>}	59.3452	0.214	2	59.3452	0.046	2	59.3452	0.046	2	58.8493	0.353	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-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)	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[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){1|C<4>,1|O<2>,2|H<1>}	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[3](C[3,6]C[3,6]2H)2(COO)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	60.6872	0.000	1	60.6872	0.000	1	60.5930	0.018	2	60.5828	0.059	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	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[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[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){1|C<3>,1|C<4>,1|H<1>,1|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[3](C[3,6]C[3,6]2H)2(COO)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	60.4989	0.000	1	60.4989	0.000	1	60.5930	0.018	2	60.5828	0.059	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3: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)	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[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){1|C<3>,1|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[5,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){2|C<3>,4|H<1>}	60.5725	0.397	2	60.5725	0.158	2	60.5725	0.158	2	60.5828	0.059	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:C-2:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(H)	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){1|C<4>,2|H<1>,2|O<2>}	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[3](C[3,6]C[3,6]C[6]H)2(COO)(CN){1|O<2>,2|H<1>,3|C<4>}	61.7529	0.000	1	61.7529	0.000	1	61.8021	0.005	2	61.8021	0.005	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:C-2:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	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){1|O<2>,2|C<4>,2|H<1>}	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[3](C[3,6]C[3,6]C[6]H)2(COO)(CN){1|O<2>,2|H<1>,3|C<4>}	61.8513	0.000	1	61.8513	0.000	1	61.8021	0.005	2	61.8021	0.005	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	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[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[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){3|C<3>,3|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[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(COO){4|C<3>,6|H<1>}	60.9898	0.144	2	60.9898	0.021	2	60.9898	0.021	2	60.9898	0.021	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	59.8495	0.267	2	59.9798	0.068	4	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	60.1101	0.252	2	59.9798	0.068	4	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<3>,1|C<4>,4|H<1>}	59.4771	0.324	7	59.7800	0.199	18	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<3>,4|H<1>}	59.8690	0.132	2	59.7800	0.199	18	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<3>,4|H<1>}	59.9111	0.182	2	59.7800	0.199	18	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]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]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<3>,1|C<4>,4|H<1>}	60.0200	0.518	7	59.7800	0.199	18	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<3>,1|C<4>,4|H<1>}	59.6381	0.107	2	59.6381	0.011	2	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4: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)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	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<2>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	59.5153	0.000	1	59.6830	0.236	4	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4: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)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	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<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	59.7778	0.000	1	59.6830	0.236	4	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4: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)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	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<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<4>,2|C<3>,3|H<1>}	59.1414	0.000	1	59.6830	0.236	4	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4: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)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	60.2974	0.000	1	59.6830	0.236	4	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<3>,1|C<4>,4|H<1>}	59.9256	0.142	2	59.9256	0.020	2	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	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<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<4>,2|C<3>,3|H<1>}	60.7657	0.000	1	60.2298	0.260	4	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	59.5773	0.000	1	60.2298	0.260	4	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){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<2>,1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	60.1152	0.000	1	60.2298	0.260	4	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){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<3>,1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	60.4612	0.000	1	60.2298	0.260	4	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	60.2448	0.603	2	59.8450	0.409	6	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(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]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	59.7656	0.000	1	59.8450	0.409	6	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	59.1645	0.131	2	59.8450	0.409	6	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|N<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	60.4856	0.000	1	59.8450	0.409	6	59.8452	0.207	40	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[5,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	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]CC)(H)	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	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]CC)(H){1|O<2>,2|H<1>,5|C<4>}	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{3|C<4>,3|H<1>}	60.6867	0.000	1	60.6867	0.000	1	60.6867	0.000	1	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|O<1>,2|H<1>,4|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{1|C<3>,2|C<4>,3|H<1>}	59.9008	0.000	1	60.0894	0.071	2	60.1707	0.055	3	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){2|O<2>,3|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{3|C<4>,3|H<1>}	60.2781	0.000	1	60.0894	0.071	2	60.1707	0.055	3	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|S<2>,3|H<1>}	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{1|S<2>,2|C<4>,3|H<1>}	60.3333	0.000	1	60.3333	0.000	1	60.1707	0.055	3	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[5,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4: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]CC)(H)	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(CH3)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]CC)(H){1|O<2>,2|H<1>,5|C<4>}	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{3|C<4>,3|H<1>}	59.0064	0.000	1	59.0064	0.000	1	59.0064	0.000	1	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|O<1>,2|H<1>,4|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{1|C<3>,2|C<4>,3|H<1>}	59.9682	0.000	1	59.9096	0.007	2	59.7672	0.064	3	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){2|O<2>,3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{3|C<4>,3|H<1>}	59.8509	0.000	1	59.9096	0.007	2	59.7672	0.064	3	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|S<2>,3|H<1>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{1|S<2>,2|C<4>,3|H<1>}	59.4824	0.000	1	59.4824	0.000	1	59.7672	0.064	3	59.8607	0.214	48	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	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](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[5,6]HH)(H)	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	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>}	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>}	60.5859	0.000	1	60.5859	0.000	1	60.5859	0.000	1	60.4703	0.027	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[3,6]-4:C[6]-4:C[3]-4:H-1:	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](C[3,6]C[3]C[6]O)(C[6]C[3,5,6]HH)(C[3]C[3,6]Cl2)(H)	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	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>}	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>}	60.3548	0.000	1	60.3548	0.000	1	60.3548	0.000	1	60.4703	0.027	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:2:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	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](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	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	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>}	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>}	60.0216	0.396	2	60.0216	0.157	2	60.0216	0.157	2	60.0216	0.157	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O){1|I<1>,2|C<3>,3|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	61.2264	0.017	2	61.1860	0.005	3	61.0197	0.114	4	61.0197	0.114	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O){3|C<3>,3|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	61.1051	0.000	1	61.1860	0.005	3	61.0197	0.114	4	61.0197	0.114	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(C[6]C[6]2)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(C[6]C[6]2){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	60.5208	0.000	1	60.5208	0.000	1	61.0197	0.114	4	61.0197	0.114	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Br-1:Br-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)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	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){1|O<2>,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]HH)(CH3){2|C<4>,3|H<1>}	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>}	59.6901	0.630	2	60.0237	1.057	6	60.0930	0.914	7	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Br-1:Br-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)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	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){2|H<1>,3|C<4>}	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>}	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>}	60.1905	1.232	4	60.0237	1.057	6	60.0930	0.914	7	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	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){2|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>}	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>}	60.5086	0.000	1	60.5086	0.000	1	60.0930	0.914	7	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{3|C<4>,3|H<1>}	59.4790	0.000	1	59.5994	0.021	5	59.6771	0.090	11	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{3|C<4>,3|H<1>}	59.6295	0.146	4	59.5994	0.021	5	59.6771	0.090	11	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CCCH)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CCCH){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{2|C<4>,4|H<1>}	60.0049	0.000	1	60.0049	0.000	1	59.6771	0.090	11	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{2|C<4>,4|H<1>}	59.6832	0.000	1	59.6832	0.000	1	59.6771	0.090	11	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H){2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	60.0550	0.000	1	59.6620	0.335	3	59.6771	0.090	11	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{3|C<4>,3|H<1>}	59.4656	0.662	2	59.6620	0.335	3	59.6771	0.090	11	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CCHH)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CCHH){1|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{2|C<4>,4|H<1>}	59.7772	0.000	1	59.7772	0.000	1	59.6771	0.090	11	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HW)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HW)(H){1|C<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,1|W<7>}	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|W<7>,3|H<1>}	59.9660	0.000	1	59.9660	0.000	1	59.9660	0.000	1	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:H-1:I-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO){1|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I){2|C<4>,4|H<1>}	59.9358	0.000	1	59.9358	0.000	1	59.9358	0.000	1	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-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](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(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)	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){3|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>}	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>}	58.6905	0.000	1	58.6905	0.000	1	58.6905	0.000	1	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[5,6,6]-4:C[3,6]-4:C[3]-4:C-4:	C[3,6]-4:C[3,6]-4:Cl-1:H-1:	C[3,6](C[3,6]C[5,6,6]C[3]C)(C[3]C[3,6]ClH)(C[6]C[6]HH)(H)	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]ClH)(CH3)	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H)	C[3,6](C[3,6]C[5,6,6]C[3]C)(C[3]C[3,6]ClH)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]ClH)(CH3){2|C<3>,2|C<4>,4|H<1>}	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H){1|C<3>,2|C<4>,3|H<1>}	59.8712	0.000	1	59.8712	0.000	1	59.8712	0.000	1	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6]-4:C[6,6]-4:C[3]-4:C-4:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	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)	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)	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){4|C<4>,4|H<1>}	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>}	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>}	59.5423	0.000	1	59.5423	0.000	1	59.5423	0.000	1	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Br-1:Br-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)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	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){1|C<3>,2|H<1>,5|C<4>}	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>}	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>}	59.8912	0.329	2	59.8912	0.108	2	59.8912	0.108	2	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-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]Cl2)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Cl)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]Cl2)(H){1|C<3>,2|H<1>,5|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Cl)2{3|C<4>,3|H<1>}	59.6930	0.102	2	59.6930	0.010	2	59.6930	0.010	2	59.7879	0.333	27	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:C-3: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)	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[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){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[5,6]HH)(CHHO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	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>}	61.2751	0.000	1	61.2751	0.000	1	61.2751	0.000	1	61.2751	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[6]-4:C[3]-4:C-4:	C[3,6]-4:C[3,6]-4:C-4: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)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]CH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CClHH)(H)	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|H<1>,3|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]CH)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CClHH)(H){1|C<4>,2|H<1>,3|C<3>}	59.2212	0.000	1	59.2212	0.000	1	59.2212	0.000	1	59.2212	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:2:	4:4:4:1:	4:4:1:1:	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[3,6]-4:Cl-1:Cl-1:	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)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	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>}	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>}	59.5995	0.000	1	59.5995	0.000	1	59.5995	0.000	1	59.5448	0.006	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:2:	4:4:4:1:	4:4:1:1:	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[3,6]-4:Cl-1:Cl-1:	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)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	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>}	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>}	59.4902	0.000	1	59.4902	0.000	1	59.4902	0.000	1	59.5448	0.006	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:2:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-4:C-2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-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)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(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)(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){1|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[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	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>}	58.8866	0.000	1	58.8866	0.000	1	58.8866	0.000	1	58.8866	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:2:	4:4:4:1:	4:4:4:4:	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[3,6]-4:C-4:C-4:	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)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2	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>}	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>}	60.5721	0.357	2	60.5721	0.127	2	60.5721	0.127	2	60.5721	0.127	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:3:	3:4:4:1:	4:4:1:1:	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[3,6]-4:Cl-1:Cl-1:	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)	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[6,6a]C[3,6]H)(Cl)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>}	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>}	59.5052	0.093	2	59.5052	0.009	2	59.5052	0.009	2	59.5052	0.009	2	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:3:	4:4:2:3:	4:4:1:1:	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[3,6]-4:H-1:H-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[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]C)(H)2	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[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>}	59.4490	0.000	1	59.4490	0.000	1	59.4490	0.000	1	59.4490	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:3:	4:4:3:2:	4:4:1:1:	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:C[3,6]-4:H-1: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)	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	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[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>}	57.3238	0.000	1	57.3238	0.000	1	57.3238	0.000	1	57.3238	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:3:	4:4:3:3:	4:4:1:1:	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[3,6]-4:H-1:H-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[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]C)(H)2	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[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>}	60.7102	0.000	1	60.7102	0.000	1	60.7102	0.000	1	60.7102	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:3:	4:4:3:4:	4:4:1:1:	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:C[3,6]-4:H-1:H-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[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]S)(H)2	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[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>}	60.9433	0.000	1	60.9433	0.000	1	60.9433	0.000	1	60.9433	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O)	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O){1|I<1>,2|C<3>,3|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	57.5836	0.017	2	57.8653	0.238	3	58.0876	0.356	4	58.0876	0.356	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O)	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O){3|C<3>,3|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	58.4286	0.000	1	57.8653	0.238	3	58.0876	0.356	4	58.0876	0.356	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(C[6]C[6]2)	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(C[6]C[6]2){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	58.7543	0.000	1	58.7543	0.000	1	58.0876	0.356	4	58.0876	0.356	4	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	3:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3: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)	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[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){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[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>}	61.8041	0.000	1	61.8041	0.000	1	61.8041	0.000	1	61.8041	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:2:3:	4:4:4:1:	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[3,6]-4:C[3,6]-4:C-4:H-1:	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)	C[3](C[3,6]C[3,6]P[6]C)(C[3,6]C[3,6]S[6]N)(CCHH)(H)	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>}	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>}	58.0930	0.000	1	58.0930	0.000	1	58.0930	0.000	1	58.0930	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:2:4:	4:4:1:1:	C[3,6]-4:C[3]-4:S[6]-4:C-4:	C[3,6]-4:C[3]-4:O[6]-2:C-4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]O[6]C)(C[3]C[3,6]Cl2)(S[6]C[6]OO)(CH3)	C[3,6](C[3,6]C[3]S[6]C)(C[3]C[3,6]Cl2)(O[6]C[6])(CH3)	C[3](C[3,6]C[3,6]O[6]C)(C[3,6]C[3,6]S[6]C)(Cl)2	C[3,6](C[3,6]C[3]O[6]C)(C[3]C[3,6]Cl2)(S[6]C[6]OO)(CH3){1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]S[6]C)(C[3]C[3,6]Cl2)(O[6]C[6])(CH3){1|C<4>,2|H<1>,2|O<1>}	C[3](C[3,6]C[3,6]O[6]C)(C[3,6]C[3,6]S[6]C)(Cl)2{2|C<4>,2|O<1>}	59.0938	0.000	1	59.0938	0.000	1	59.0938	0.000	1	59.0938	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:3:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	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](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3)	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[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[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>}	60.4746	0.000	1	60.4746	0.000	1	60.4746	0.000	1	60.4746	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:3:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(CH3)	C[3](C[3,6]C[3,6]C[6]C)2(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|C<3>,1|H<1>,1|S<4>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(CH3){1|N<3>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)2(H)2{1|C<3>,1|N<3>,3|H<1>}	61.2569	0.000	1	61.2569	0.000	1	61.2569	0.000	1	60.6392	0.398	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:3:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|O<2>,2|H<1>,3|C<3>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|N<3>,3|C<3>,4|H<1>}	59.9959	0.000	1	59.9959	0.000	1	59.9959	0.000	1	60.6392	0.398	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:3:4:	4:4:1:1:	C[5,5,6]-4:C[3,6]-4:C[3]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(CH3)	C[3,6](C[3,6]C[5,5,6]C[3]C)(C[3]C[3,6]HH)(C[6]C[6]O)(CH3)	C[3](C[3,6]C[5,5,6]C[3,6]C)(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(CH3){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[3,6](C[3,6]C[5,5,6]C[3]C)(C[3]C[3,6]HH)(C[6]C[6]O)(CH3){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[5,5,6]C[3,6]C)(C[3,6]C[3,6]C[6]C)(H)2{1|O<1>,1|O<2>,3|C<4>}	60.6649	0.000	1	60.6649	0.000	1	60.6649	0.000	1	60.6392	0.398	3	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H)	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){2|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>}	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>}	58.5841	0.694	2	58.9201	0.776	6	58.9106	0.648	7	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H)	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){2|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>}	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>}	59.0881	1.010	4	58.9201	0.776	6	58.9106	0.648	7	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[6]CH)(H)	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){2|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>}	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>}	58.8536	0.000	1	58.8536	0.000	1	58.9106	0.648	7	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CCCH)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CCCH){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H){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)(Cl)2{2|C<4>,4|H<1>}	58.7585	0.000	1	58.7585	0.000	1	59.0193	0.083	10	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H){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)(Cl)2{2|C<4>,4|H<1>}	58.9873	0.000	1	58.9873	0.000	1	59.0193	0.083	10	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CCHH)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(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)(Cl)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CCHH){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{2|C<4>,4|H<1>}	58.6364	0.000	1	58.6364	0.000	1	59.0193	0.083	10	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{3|C<4>,3|H<1>}	59.1081	0.000	1	59.0984	0.012	5	59.0193	0.083	10	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H){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)(Cl)2{3|C<4>,3|H<1>}	59.0960	0.128	4	59.0984	0.012	5	59.0193	0.083	10	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{3|C<4>,3|H<1>}	59.1593	0.640	2	59.1593	0.410	2	59.0193	0.083	10	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:I-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(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)(H)(I)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(C[6]C[6]HH)(H){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)(H)(I){2|C<4>,4|H<1>}	59.1386	0.000	1	59.1386	0.000	1	59.1386	0.000	1	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:Br-1:Br-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)	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)	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){2|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>}	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>}	59.0816	0.353	2	59.0816	0.125	2	59.0816	0.125	2	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	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]Cl2)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Cl)2	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	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]Cl2)(H){1|C<3>,2|H<1>,5|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Cl)2{3|C<4>,3|H<1>}	59.1824	0.038	2	59.1824	0.001	2	59.1824	0.001	2	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	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[3,6]-4:F-1:F-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)	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){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>}	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>}	57.9358	0.000	1	57.9358	0.000	1	57.9358	0.000	1	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,6]-4:C[6,6]-4:C[3]-4:C-4:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	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)	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)	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){1|N<3>,2|C<4>,5|H<1>}	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>}	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>}	59.5559	0.000	1	59.5559	0.000	1	59.5559	0.000	1	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6,6]-4:C[3,6]-4:C[3]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:H-1:	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]ClH)(CH3)	C[3,6](C[3,6]C[5,6,6]C[3]C)(C[3]C[3,6]ClH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H)	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]ClH)(CH3){2|C<3>,2|C<4>,4|H<1>}	C[3,6](C[3,6]C[5,6,6]C[3]C)(C[3]C[3,6]ClH)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H){1|C<3>,2|C<4>,3|H<1>}	59.5115	0.000	1	59.5115	0.000	1	59.5115	0.000	1	59.0095	0.276	25	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3: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)	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[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){1|C<3>,1|C<4>,1|O<2>,2|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[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>}	59.5650	0.000	1	59.5650	0.000	1	59.5650	0.000	1	59.5650	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[6]-4:C[3]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]CH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(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)(CClHH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]CH)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	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|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)(CClHH)(H){1|C<4>,2|H<1>,3|C<3>}	59.9899	0.000	1	59.9899	0.000	1	59.9899	0.000	1	59.9899	0.000	1	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Br-1:Br-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)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]HH)(CH3)	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){2|H<1>,3|C<4>}	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>}	C[3](C[3,6]C[3,6]C[6]C)2(Br)2{2|C<4>,4|H<1>}	59.5110	0.129	2	59.5110	0.017	2	59.5110	0.017	2	59.4570	0.029	6	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Br-1: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)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]BrH)(C[6]C[3,6]HH)(CH3)	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){2|H<1>,3|C<4>}	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>}	C[3](C[3,6]C[3,6]C[6]C)2(Br)(H){2|C<4>,4|H<1>}	59.5448	0.085	2	59.5448	0.007	2	59.5448	0.007	2	59.4570	0.029	6	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)2(Cl)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3){2|H<1>,3|C<4>}	C[3](C[3,6]C[3,6]C[6]C)2(Cl)2{2|C<4>,4|H<1>}	59.3150	0.242	2	59.3150	0.059	2	59.3150	0.059	2	59.4570	0.029	6	59.8789	0.944	312	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,3,6]	4:4:3:1:	4:4:1:1:	4:4:4:4:	C[3,3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H)	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H){1|C<4>,3|H<1>}	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	58.1011	0.317	2	58.1011	0.100	2	58.1011	0.100	2	58.1011	0.100	2	58.3648	0.127	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,3,6]	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[3,3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H)	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H){1|C<3>,3|H<1>}	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<3>,1|O<2>,5|H<1>}	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	58.6286	0.038	2	58.6286	0.001	2	58.6286	0.001	2	58.6286	0.001	2	58.3648	0.127	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:1:	4:4:3:1:	3:4:4:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H){6|C<3>}	60.4299	0.000	1	60.4299	0.000	1	60.4299	0.000	1	60.4299	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:1:	4:4:3:1:	4:4:3:1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-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[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C[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[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[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>}	60.6031	0.179	2	60.6031	0.032	2	60.6031	0.032	2	60.3177	0.119	4	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:1:	4:4:3:1:	4:4:3:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:B[5]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-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]B[5]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]2)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]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]B[5]H)(H){1|H<1>,1|O<1>,2|C<3>,3|O<2>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H){2|C<3>,2|O<2>}	60.0228	0.000	1	60.0228	0.000	1	60.0228	0.000	1	60.3177	0.119	4	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:1:	4:4:3:1:	4:4:3:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-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[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C[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[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[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>}	60.0418	0.000	1	60.0418	0.000	1	60.0418	0.000	1	60.3177	0.119	4	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:1:	4:4:3:1:	4:4:4:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-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[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C[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[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[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>}	59.7436	0.000	1	59.7436	0.000	1	59.7436	0.000	1	59.9145	0.402	4	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:1:	4:4:3:1:	4:4:4:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-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]C[6]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(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]C[6]H)(H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(H){1|N<2>,2|H<1>,3|C<3>}	60.8374	0.000	1	60.8374	0.000	1	60.8374	0.000	1	59.9145	0.402	4	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:1:	4:4:3:1:	4:4:4:1:	C[6,6a]-3:C[3]-4:C[3,6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H){1|C<4>,3|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,4|C<3>,4|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H){2|H<1>,4|C<3>}	59.5384	0.204	2	59.5384	0.042	2	59.5384	0.042	2	59.9145	0.402	4	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:1:	4:4:3:1:	4:4:4:4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-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[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(H)	C[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[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[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>}	58.6469	0.000	1	58.6469	0.000	1	58.6469	0.000	1	58.6469	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:1:	4:4:3:3:	4:4:3:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-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[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[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[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[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>}	60.9479	0.000	1	60.9479	0.000	1	60.9479	0.000	1	60.9479	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:1:	4:4:3:3:	4:4:4:1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-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[3,6](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[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[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[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>}	59.9625	0.000	1	59.9625	0.000	1	60.1724	0.088	2	60.1724	0.088	2	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:1:	4:4:3:3:	4:4:4:1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-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[3,6](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[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[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[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>}	60.3824	0.000	1	60.3824	0.000	1	60.1724	0.088	2	60.1724	0.088	2	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:1:	4:4:3:4:	4:4:3:1:	C[6,6a]-3:C[3]-4:C[3,6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-4:	C[3,6]-4:C[3]-4:N[6]-3:H-1:	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)	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)	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){2|H<1>,5|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>}	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>}	60.2910	0.000	1	60.2910	0.000	1	60.2910	0.000	1	60.2910	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:1:	4:4:4:3:	4:4:3:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-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[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[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[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[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>}	60.7499	0.000	1	60.7499	0.000	1	60.7499	0.000	1	60.7499	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:3:	4:4:3:1:	4:4:4:1:	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:C[3]-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]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[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6]O[6]HH)(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){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[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>}	59.5807	0.000	1	59.5807	0.000	1	59.5807	0.000	1	59.5807	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	3:4:4:3:	4:4:4:1:	4:4:4:1:	C[6,6]-3:C[3,6]-4:C[3]-4:C[6a]-3:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6](C[6,6]C[6,6]C[6])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6a]C[6a]2)	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H)	C[3,6](C[3,6]C[6,6]C[6a]C[3])(C[3]C[3,6]CH)(C[6]O[6]HH)(H)	C[3,6](C[6,6]C[6,6]C[6])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[3,6](C[3,6]C[6,6]C[6a]C[3])(C[3]C[3,6]CH)(C[6]O[6]HH)(H){1|C<4>,3|C<3>}	59.0817	0.000	1	59.0817	0.000	1	59.0817	0.000	1	59.0817	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:3:4:1:	4:4:4:3:	4:3:4:1:	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[6]-3:C[3]-4:H-1:	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)	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[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>}	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>}	60.5716	0.020	2	60.5716	0.000	2	60.5716	0.000	2	60.5716	0.000	2	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:3:4:3:	4:4:4:3:	4:4:3:1:	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[3]-4:C[6]-3:H-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[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	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[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>}	59.3081	0.000	1	59.3081	0.000	1	59.3081	0.000	1	59.3081	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:1:	4:3:4:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6a]-3:C[3,6]-4:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C[6a]-3:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[6a]C[6a,6a]C[6a])(C[3,6]C[3,6]C[6]H)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H){1|O<1>,6|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[6a]C[6a,6a]C[6a])(C[3,6]C[3,6]C[6]H)(H){1|H<1>,2|O<1>,7|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2){1|O<1>,2|H<1>,6|C<3>}	61.0111	0.000	1	61.0111	0.000	1	61.0111	0.000	1	61.0111	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:1:	4:4:3:3:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3]-4:C[3,6]-4:C[6]-3:Br-1:	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)	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	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){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>}	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>}	60.3846	0.106	2	60.4931	0.041	3	60.4931	0.041	3	60.4357	0.181	6	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:1:	4:4:3:3:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3]-4:C[3,6]-4:C[6]-3:Br-1:	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)	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	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){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>}	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>}	60.7103	0.000	1	60.4931	0.041	3	60.4931	0.041	3	60.4357	0.181	6	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:1:	4:4:3:3:	4:4:3:1:	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]-4:C[6]-3:H-1:	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	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)	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>}	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>}	60.7235	0.297	2	60.3783	0.402	3	60.3783	0.402	3	60.4357	0.181	6	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:1:	4:4:3:3:	4:4:3:1:	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]-4:C[6]-3:H-1:	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	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)	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>}	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>}	59.6880	0.000	1	60.3783	0.402	3	60.3783	0.402	3	60.4357	0.181	6	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6]C[6]H)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H){3|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)(C[6]C[6,6]C[6]H)(H){1|C<3>,4|H<1>,6|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	60.5667	0.000	1	60.5667	0.000	1	60.5667	0.000	1	60.5667	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:3:	4:3:4:1:	4:4:3:1:	C[3]-4:C[3,6]-4:C[6]-3:C[6a]-3:	C[3,6]-4:C[6a]-3:C[3,6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[6a]C[6a,6a]C[6a])(C[3,6]C[3,6]C[6]H)(H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2){1|O<1>,2|H<1>,6|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[6a]C[6a,6a]C[6a])(C[3,6]C[3,6]C[6]H)(H){1|H<1>,2|O<1>,7|C<3>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H){1|O<1>,6|C<3>}	59.0393	0.000	1	59.0393	0.000	1	59.0393	0.000	1	59.0393	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:3:	4:4:1:1:	4:4:4:1:	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[3]-4:C[6]-4:H-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[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CO)(H)	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[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>}	58.1381	0.000	1	58.1381	0.000	1	58.0450	0.017	2	58.2223	0.103	3	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:3:	4:4:1:1:	4:4:4:1:	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[3]-4:C[6]-4:H-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[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	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[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>}	57.9519	0.000	1	57.9519	0.000	1	58.0450	0.017	2	58.2223	0.103	3	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:3:	4:4:1:1:	4:4:4:1:	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[3]-4:C[6]-4:H-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	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	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>}	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>}	58.5769	0.000	1	58.5769	0.000	1	58.5769	0.000	1	58.2223	0.103	3	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:3:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]CH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,4|H<1>,5|C<3>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]CH)(H){1|H<1>,5|C<3>}	58.9496	0.000	1	58.9496	0.000	1	59.0382	0.016	2	59.0382	0.016	2	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:3:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]HH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|O<2>,5|C<3>,5|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]HH)(H){1|H<1>,5|C<3>}	59.1267	0.000	1	59.1267	0.000	1	59.0382	0.016	2	59.0382	0.016	2	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:3:	4:4:4:1:	4:4:4:1:	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[3]-4:C[6]-4:H-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)	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	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>}	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>}	58.8161	0.000	1	58.8161	0.000	1	58.8161	0.000	1	58.8161	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:4:	4:4:3:1:	4:4:4:1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	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[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]O)(CH3)	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[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[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>}	59.0667	0.000	1	59.0667	0.000	1	59.0667	0.000	1	59.0667	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:4:	4:4:3:3:	4:4:3:1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[4,6]O)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[4,6]O)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[4,6]O)(CH3){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|O<1>,4|C<3>,4|H<1>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[4,6]O)(H){1|O<1>,3|C<4>,4|C<3>}	59.9001	0.573	2	59.9001	0.329	2	59.7074	0.182	4	59.7074	0.182	4	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:4:	4:4:3:3:	4:4:3:1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|O<1>,4|C<3>,4|H<1>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	59.3273	0.000	1	59.5146	0.070	2	59.7074	0.182	4	59.7074	0.182	4	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:3:4:	4:4:3:3:	4:4:3:1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3){1|H<1>,1|O<1>,5|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|O<1>,4|H<1>,6|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H){1|C<4>,1|O<1>,5|C<3>}	59.7019	0.000	1	59.5146	0.070	2	59.7074	0.182	4	59.7074	0.182	4	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:1:	4:4:1:1:	4:4:3:2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	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[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Br2)(C[6]C[6]HH)(H)	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)	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>}	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>}	60.3349	0.000	1	60.3349	0.000	1	60.3349	0.000	1	60.0083	0.080	3	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:1:	4:4:1:1:	4:4:3:2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	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){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{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]Cl2)(C[6]C[6]C)(OC){1|C<4>,4|H<1>}	59.8451	0.012	2	59.8451	0.000	2	59.8451	0.000	2	60.0083	0.080	3	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:1:	4:4:1:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	C[3,6](C[3,6]C[3]C[6]N)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]N)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]N[6]O)(NOO)	C[3,6](C[3,6]C[3]C[6]N)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]N)(H)2{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]HH)(C[6]N[6]O)(NOO){1|C<4>,3|H<1>}	59.9982	0.135	2	59.9982	0.018	2	59.9982	0.018	2	60.3419	0.363	3	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:1:	4:4:1:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(H)2	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){1|O<1>,1|O<2>,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>}	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>}	61.0291	0.000	1	61.0291	0.000	1	61.0291	0.000	1	60.3419	0.363	3	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:1:	4:4:3:1:	3:4:4:1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(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]C[6]H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H){1|C<4>,1|S<4>,2|H<1>,4|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]C[6]H)(H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	61.6838	0.000	1	61.6838	0.000	1	61.6838	0.000	1	61.6838	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:1:	4:4:3:1:	4:4:3:2:	C[3,6]-4:C[3]-4:C[6]-4:H-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[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(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)(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[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[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>}	62.1050	0.000	1	62.1050	0.000	1	62.1050	0.000	1	62.1050	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:1:	4:4:3:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6]-4:H-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[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(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)(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[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[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>}	61.7107	0.000	1	61.7107	0.000	1	61.7107	0.000	1	61.7107	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:1:	4:4:3:1:	4:4:3:4:	C[3,6]-4:C[3]-4:C[6]-4:H-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[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(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)(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[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[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>}	61.7831	0.000	1	61.7831	0.000	1	61.7831	0.000	1	61.7831	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:1:	4:4:3:1:	4:4:4:2:	C[3,6]-4:C[3]-4:C[6]-4:H-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[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(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)(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[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[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>}	61.3634	0.000	1	61.3634	0.000	1	61.3634	0.000	1	61.3634	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-4:C-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[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)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH){1|C<4>,2|C<3>,4|H<1>}	60.3368	0.265	2	60.3368	0.070	2	60.3368	0.070	2	60.3368	0.070	2	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(CH3)(H)	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){1|O<1>,1|O<2>,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>}	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>}	61.6914	0.000	1	61.6914	0.000	1	61.6914	0.000	1	61.6914	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:1:	4:4:4:4:	4:4:4:2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:O-2:	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2	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){1|H<1>,2|C<4>,2|O<2>}	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>}	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>}	59.4497	0.378	2	59.4497	0.143	2	59.4497	0.143	2	59.4497	0.143	2	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:2:	4:4:4:4:	4:4:4:1:	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]-4:C[6]-4:H-1:	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	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	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>}	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>}	61.0694	0.042	2	61.0694	0.002	2	61.0694	0.002	2	61.0694	0.002	2	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:4:	4:4:1:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]O)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|C<4>,1|O<1>,1|S<4>,2|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]O){1|N<3>,2|C<3>,6|H<1>}	61.0786	0.000	1	61.0786	0.000	1	61.0786	0.000	1	61.0786	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:4:	4:4:1:1:	4:4:3:4:	C[3,6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH)	C[3](C[3,6]C[3,6]C[3]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[3]2C[6])(C[3]C[3,6]HH)(C[6]C[6]H)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH){1|C<3>,1|S<4>,5|H<1>}	C[3](C[3,6]C[3,6]C[3]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]2C[6])(C[3]C[3,6]HH)(C[6]C[6]H)(CH3){1|N<3>,2|C<4>,4|H<1>}	60.4563	0.000	1	60.4563	0.000	1	60.4563	0.000	1	60.4563	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H){2|C<3>,2|H<1>}	59.0325	0.000	1	59.0325	0.000	1	59.0325	0.000	1	59.8790	1.433	2	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HW)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,1|W<7>}	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|W<7>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HW)(H){1|C<3>,3|H<1>}	60.7254	0.000	1	60.7254	0.000	1	60.7254	0.000	1	59.8790	1.433	2	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3,6]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]C)(C[6]C[6]HH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH){1|C<4>,2|C<3>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	59.8251	0.216	2	59.8251	0.047	2	59.8251	0.047	2	59.8251	0.047	2	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6]C[6]H)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6]C[6]H)(H){1|C<3>,4|H<1>,6|C<4>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H){3|C<4>,4|H<1>}	59.9309	0.000	1	59.9309	0.000	1	59.9309	0.000	1	59.9309	0.000	1	60.1248	0.804	65	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	2:4:4:3:	4:4:1:1:	4:4:1:1:	O[6]-2:C[3]-4:C[3]-4:C[6]-3:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](O[6]C[6,6a])(C[3]C[3]HH)2(C[6]C[6]C)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](O[6]C[6,6a])(C[3]C[3]HH)2(C[6]C[6]C){1|C<4>,2|C<3>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2{1|C<4>,2|C<3>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2{1|C<4>,2|C<3>}	60.3840	0.000	1	60.3840	0.000	1	60.3840	0.000	1	60.3840	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	2:4:4:4:	4:4:4:1:	4:4:1:1:	O[6]-2:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](O[6]C[6,6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2	C[3,6](O[6]C[6,6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HH){2|C<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	60.8768	0.000	1	60.8768	0.000	1	60.8768	0.000	1	60.8768	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:3:4:4:	4:4:1:1:	4:4:1:1:	C[6,6a]-3:C[5,6]-3:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(C[3]C[3]HH)2{2|C<4>,3|C<3>,3|H<1>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,3|C<3>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,3|C<3>}	57.4976	0.000	1	57.4976	0.000	1	57.4976	0.000	1	57.8832	0.452	4	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:3:4:4:	4:4:1:1:	4:4:1:1:	C[6,6a]-3:C[6,6a]-3:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])2(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])2(C[3]C[3]HH)2{1|S<4>,2|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2{4|C<3>}	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2{4|C<3>}	58.6849	0.000	1	58.6849	0.000	1	58.6849	0.000	1	57.8832	0.452	4	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:3:4:4:	4:4:1:1:	4:4:1:1:	C[6,6a]-3:C[6]-3:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6]O)(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6]O)(C[3]C[3]HH)2{1|C<4>,1|H<1>,3|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	58.1641	0.000	1	58.1641	0.000	1	58.1641	0.000	1	57.8832	0.452	4	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:3:4:4:	4:4:1:1:	4:4:1:1:	C[6]-3:C[6]-3:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6]C[4,5,6]O)(C[6]C[6a]C[6])(C[3]C[3]HH)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[6]C[4,5,6]O)(C[6]C[6a]C[6])(C[3]C[3]HH)2{1|O<2>,2|C<4>,3|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<4>,1|O<1>,2|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<4>,1|O<1>,2|C<3>}	57.1864	0.000	1	57.1864	0.000	1	57.1864	0.000	1	57.8832	0.452	4	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:3:4:4:	4:4:2:1:	4:4:2:1:	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[3]-4:C-2:H-1:	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)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H)	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>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H){4|C<3>}	59.8495	0.000	1	59.8495	0.000	1	59.8495	0.000	1	59.8495	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:1:1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]O[6]N)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]O[6]N){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|N<2>,1|O<2>,2|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(H)2{1|N<2>,1|O<2>,4|C<3>}	57.9774	0.000	1	57.9774	0.000	1	57.9774	0.000	1	57.9774	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:3:1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:C-3:H-1:	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[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	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){2|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[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>}	57.2699	0.079	2	57.2699	0.006	2	57.2699	0.006	2	57.2699	0.006	2	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:4:4:3:	4:4:4:4:	4:4:1:1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6,6a]C[5,6,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CC)(H)2	C[3,6](C[6,6a]C[5,6,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]O){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CC)(H)2{1|C<4>,1|O<1>,2|C<3>}	57.7763	0.000	1	57.7763	0.000	1	57.7763	0.000	1	57.7763	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:4:4:4:	4:4:1:1:	4:4:1:1:	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[3]-4:H-1:H-1:	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[3](C[3,6]C[4,6]C[3]C[6])(C[3]C[3,6]HH)(H)2	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[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>}	60.8294	0.000	1	60.8294	0.000	1	60.8294	0.000	1	59.5032	0.355	8	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[6,6a]-3:C[3,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]2O[6])(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]2O[6])(C[3]C[3]HH)2{3|C<3>,5|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	59.2020	0.092	2	59.2020	0.009	2	59.2020	0.009	2	59.5032	0.355	8	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[6,6a]-3:C[4,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]2N[6])(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]2N[6])(C[3]C[3]HH)2{1|C<4>,3|C<3>,6|H<1>}	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2{1|N<3>,2|C<3>,2|C<4>}	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2{1|N<3>,2|C<3>,2|C<4>}	59.6778	0.092	2	59.6778	0.008	2	59.6778	0.008	2	59.5032	0.355	8	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[6,6a]-3:C[5,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(C[3]C[3]HH)2{2|C<4>,2|H<1>,3|C<3>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	58.9791	0.000	1	58.9791	0.000	1	58.9791	0.000	1	59.5032	0.355	8	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[6,6a]-3:C[6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(C[3]C[3]HH)2{2|H<1>,5|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|H<1>,1|N<3>,3|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|H<1>,1|N<3>,3|C<3>}	59.2287	0.203	2	59.2287	0.041	2	59.2287	0.041	2	59.5032	0.355	8	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:4:4:4:	4:4:2:1:	4:4:1:1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3,6]-4:C[3]-4:H-1: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)	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	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>}	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>}	58.2782	0.000	1	58.2782	0.000	1	58.2782	0.000	1	58.2782	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:4:4:4:	4:4:3:1:	4:4:1:1:	C[6,6a]-3:C[5,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]O[5,6]C[5]C)(C[3]C[6a]C[3]H)(C[3]C[3]HH)	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]C[6a]H)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]O[5,6]C[5]C)(C[3]C[6a]C[3]H)(C[3]C[3]HH){2|C<4>,2|H<1>,5|C<3>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]C[6a]H)(H)2{1|C<4>,1|O<2>,5|C<3>}	58.6373	0.000	1	58.6373	0.000	1	58.6373	0.000	1	58.6373	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	3:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-3:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6]C[6,6a]O)(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HO)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(H)2	C[3,6](C[6]C[6,6a]O)(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HO){1|H<1>,1|O<2>,2|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	57.5190	0.000	1	57.5190	0.000	1	57.5190	0.000	1	57.5190	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:2:4:4:	4:4:1:1:	4:4:1:1:	C[3,6]-4:O[6]-2:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2{1|C<3>,2|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	61.1389	0.000	1	61.0990	0.003	2	61.0990	0.003	2	61.0990	0.003	2	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:2:4:4:	4:4:1:1:	4:4:1:1:	C[3,6]-4:O[6]-2:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2{1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	61.0591	0.000	1	61.0990	0.003	2	61.0990	0.003	2	61.0990	0.003	2	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:3:3:4:	4:4:3:1:	4:4:1:1:	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]-4:C[3,6]-4:H-1:H-1:	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)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(H)2	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>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(H)2{6|C<3>}	58.9708	0.000	1	58.9708	0.000	1	58.9708	0.000	1	58.9708	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:3:4:4:	4:4:3:1:	4:4:1:1:	C[3]-4:C[6]-3:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:Br-1:Br-1:	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)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(C[6a]C[6a]2)(H)	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){2|H<1>,4|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>}	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>}	58.5822	0.000	1	58.5822	0.000	1	58.5822	0.000	1	58.5822	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:2:3:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:O[6]-2:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(O[6]C[6,6])(C[6]C[6]H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]C[6a]H)(H)2	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(O[6]C[6,6])(C[6]C[6]H){1|C<4>,1|H<1>,3|C<3>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){3|H<1>,4|C<3>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]C[6a]H)(H)2{1|H<1>,4|C<3>}	60.2303	0.000	1	60.2303	0.000	1	60.2303	0.000	1	60.2303	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:3:2:	4:4:4:1:	4:4:1:1:	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[3]-4:H-1:H-1:	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)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2	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>}	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>}	57.7233	0.000	1	57.7233	0.000	1	58.1740	0.406	2	58.1740	0.406	2	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:3:2:	4:4:4:1:	4:4:1:1:	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[3]-4:H-1:H-1:	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)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2	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>}	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>}	58.6246	0.000	1	58.6246	0.000	1	58.1740	0.406	2	58.1740	0.406	2	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:3:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3]C[3]HH)2(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)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[3]C[3]HH)2(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)2{1|C<1>,1|C<3>,1|N<3>,1|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<1>,1|C<3>,1|N<3>,1|O<1>}	57.7667	0.000	1	57.7667	0.000	1	57.7667	0.000	1	57.7667	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:1:1:	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[3]-4:H-1:H-1:	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)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H)(H)2	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>}	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>}	59.2498	0.000	1	59.2498	0.000	1	59.2498	0.000	1	59.2498	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	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{2|C<4>,3|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[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>}	56.9111	0.000	1	56.9111	0.000	1	57.2965	0.911	5	57.6969	1.075	7	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	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{2|C<4>,3|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[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>}	56.4669	0.000	1	56.4669	0.000	1	57.2965	0.911	5	57.6969	1.075	7	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	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{2|C<4>,3|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[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>}	57.6419	0.000	1	57.6419	0.000	1	57.2965	0.911	5	57.6969	1.075	7	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]O)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	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{1|C<4>,2|C<3>,4|H<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[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>}	58.8062	0.000	1	58.8062	0.000	1	57.2965	0.911	5	57.6969	1.075	7	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	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{1|C<4>,2|C<3>}	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[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>}	56.6565	0.000	1	56.6565	0.000	1	57.2965	0.911	5	57.6969	1.075	7	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:3:1:	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]-4:C[3,6]-4:C[6a]-3:H-1:	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)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(C[6a]C[6a]2)(H)	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>}	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>}	58.6977	0.032	2	58.6977	0.001	2	58.6977	0.001	2	57.6969	1.075	7	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:3:2:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:C-2:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H)	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{2|C<4>,3|C<3>}	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[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>}	57.7976	0.000	1	57.7976	0.000	1	57.7976	0.000	1	57.7976	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:3:3:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:C-3:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H)	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{2|C<4>,3|C<3>}	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[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>}	56.9469	0.000	1	56.9469	0.000	1	56.9469	0.000	1	56.9469	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-4:H-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H)	C[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[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[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H){2|C<3>,2|O<1>,2|O<2>}	56.6341	0.000	1	56.6341	0.000	1	56.6341	0.000	1	56.6341	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[3]-4:O[6]-2:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3,6]C[6,6a]C[3]2)(C[3]C[3]HH)2(O[6]C[6])	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[3,6]C[6,6a]C[3]2)(C[3]C[3]HH)2(O[6]C[6]){1|O<1>,2|C<3>,4|H<1>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{2|C<3>,2|C<4>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{2|C<3>,2|C<4>}	61.1243	0.120	2	61.1243	0.015	2	61.1243	0.015	2	61.1243	0.015	2	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:2:	4:4:2:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:O[6]-2:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HO)(O[6]C[6])	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	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>}	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>}	59.7105	0.000	1	59.7105	0.000	1	59.7105	0.000	1	59.7105	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[6]-4:C[3]-4:C[3]-4:O[6]-2:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6]C[6,6]HO)(C[3]C[3]CH)(C[3]C[3]HH)(O[6]C[6])	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2	C[3,6](C[6]C[6,6]HO)(C[3]C[3]CH)(C[3]C[3]HH)(O[6]C[6]){1|C<4>,2|H<1>,2|O<2>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2{1|H<1>,1|O<2>,2|C<4>}	60.5683	0.000	1	60.5683	0.000	1	60.5683	0.000	1	60.5683	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:3:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]O)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|H<1>,1|O<1>,2|C<3>,3|C<4>}	59.1178	0.000	1	59.1178	0.000	1	58.7214	0.119	3	58.7214	0.119	3	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:3:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]O[6]O)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	58.4886	0.000	1	58.4886	0.000	1	58.7214	0.119	3	58.7214	0.119	3	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:3:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]HH)(C[6]O[6]O)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]HH)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	58.5578	0.000	1	58.5578	0.000	1	58.7214	0.119	3	58.7214	0.119	3	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:F-1:F-1:	C[3,6](C[3]C[3]FF)(C[3]C[3]HH)(C[6]C[6]HH)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]FF)(H)2	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{1|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>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(F)2{2|C<4>,4|H<1>}	57.8231	0.000	1	57.8231	0.000	1	57.8231	0.000	1	59.3798	1.099	8	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3]C[3]HH)2(C[6]C[6]CO)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[3]C[3]HH)2(C[6]C[6]CO)(C[6]C[6]HH){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	59.8101	0.000	1	59.8101	0.000	1	60.2287	0.135	3	59.3798	1.099	8	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3]C[3]HH)2(C[6]O[6]HH)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[3]C[3]HH)2(C[6]O[6]HH)2{1|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{2|O<2>,4|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{2|O<2>,4|H<1>}	60.4381	0.088	2	60.4381	0.008	2	60.2287	0.135	3	59.3798	1.099	8	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[6]-4: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[3]-4:H-1:H-1:	C[3,6](C[6]C[5,6]HH)(C[3]C[3]HH)2(C[6]C[6]CH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[6]C[5,6]HH)(C[3]C[3]HH)2(C[6]C[6]CH){1|C<3>,3|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)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]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	59.9368	0.029	2	59.9368	0.001	2	59.9368	0.001	2	59.3798	1.099	8	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[6]-4:C[6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[6]C[6,6]HH)2(C[3]C[3]Cl2)(C[3]C[3]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(Cl)2	C[3,6](C[6]C[6,6]HH)2(C[3]C[3]Cl2)(C[3]C[3]HH){1|H<1>,4|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(H)2{2|C<4>,4|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(Cl)2{2|C<4>,4|H<1>}	58.3280	0.055	2	58.3280	0.003	2	58.3280	0.003	2	59.3798	1.099	8	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:S-4:H-1:	C[3,6]-4:C[3]-4:C-3:H-1:	C[3,6](C[3]C[3]CH)(C[3]C[3]HS)(C[6]C[6]HH)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(SC[6a]OO)(H)	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{1|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[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H){2|C<4>,4|H<1>}	60.5013	0.000	1	60.5013	0.000	1	60.5013	0.000	1	60.5013	0.000	1	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3,6](C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	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){1|Br<1>,1|C<3>,2|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>}	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>}	58.0590	0.000	1	58.9041	0.528	4	58.9041	0.528	4	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3,6](C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	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){1|C<3>,1|H<1>,1|O<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>}	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>}	58.9515	0.000	1	58.9041	0.528	4	58.9041	0.528	4	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3,6](C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	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){1|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<3>,2|C<4>,3|H<1>}	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>}	59.3030	0.741	2	58.9041	0.528	4	58.9041	0.528	4	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|B<3>,1|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	58.6112	0.434	3	59.0820	0.156	18	59.0820	0.156	18	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|Br<1>,1|C<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	58.6788	0.000	1	59.0820	0.156	18	59.0820	0.156	18	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|N<2>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	59.3413	0.149	3	59.0820	0.156	18	59.0820	0.156	18	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	58.9651	0.089	2	59.0820	0.156	18	59.0820	0.156	18	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|N<3>,1|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	59.3883	0.488	2	59.0820	0.156	18	59.0820	0.156	18	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|N<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	58.9902	0.000	1	59.0820	0.156	18	59.0820	0.156	18	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	59.0876	0.000	1	59.0820	0.156	18	59.0820	0.156	18	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	59.6423	0.234	2	59.0820	0.156	18	59.0820	0.156	18	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	58.9641	0.000	1	59.0820	0.156	18	59.0820	0.156	18	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	58.8916	0.000	1	59.0820	0.156	18	59.0820	0.156	18	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|H<1>,2|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	59.0155	0.000	1	59.0820	0.156	18	59.0820	0.156	18	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{1|C<3>,2|C<4>,3|H<1>}	59.6661	0.000	1	59.5300	0.089	3	59.5300	0.089	3	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{1|C<4>,2|C<3>,3|H<1>}	59.7361	0.000	1	59.5300	0.089	3	59.5300	0.089	3	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{3|C<4>,3|H<1>}	59.1878	0.000	1	59.5300	0.089	3	59.5300	0.089	3	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Br-1:Br-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)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	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){1|C<4>,1|O<2>,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>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{3|C<4>,3|H<1>}	59.4274	0.000	1	58.7199	1.001	2	58.7199	1.001	2	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Br-1:Br-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)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	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){2|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>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{3|C<4>,3|H<1>}	58.0125	0.000	1	58.7199	1.001	2	58.7199	1.001	2	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	58.4169	0.000	1	58.7061	0.064	7	58.7061	0.064	7	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	58.7360	0.135	3	58.7061	0.064	7	58.7061	0.064	7	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	58.7726	0.353	3	58.7061	0.064	7	58.7061	0.064	7	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{3|C<4>,3|H<1>}	59.5174	0.000	1	59.3210	0.293	5	59.3210	0.293	5	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3,6]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{3|C<4>,3|H<1>}	59.2719	0.612	4	59.3210	0.293	5	59.3210	0.293	5	59.0428	0.242	39	58.9469	1.099	96	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,3]	C[3,3]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,3]-4:C[3,3]-4:H-1:H-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](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	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)	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>}	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)	60.2831	0.107	2	60.2831	0.012	2	60.2831	0.012	2	60.2831	0.012	2	60.5840	1.045	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,3]	C[3,3]	4:4:1:1:	4:4:4:3:	4:4:4:4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:C[3]-4:C[6a]-3:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(C[6a]C[6a]2)	C[3,3](C[3,3]C[6a]C[3]2)(C[3]C[3,3]HH)2(SC[6a]OO)	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2{2|C<3>,2|H<1>}	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[3,3](C[3,3]C[6a]C[3]2)(C[3]C[3,3]HH)2(SC[6a]OO){2|C<3>}	60.9066	0.264	18	60.9066	0.069	18	60.9066	0.069	18	60.9066	0.069	18	60.5840	1.045	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,3]	C[3,3]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	C[3,3]-4:C[3]-4:C[3]-4:H-1:	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	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>}	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	60.9369	0.054	2	60.9369	0.003	2	60.9369	0.003	2	60.9369	0.003	2	60.5840	1.045	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,3]	C[3,3]	4:4:1:1:	8:4:4:1:	8:4:4:1:	C[3,3]-4:C[3,3]-4:H-1:H-1:	Nb[3,3,3x6]-8:C[3,3]-4:C[3]-4:H-1:	Nb[3,3,3x6]-8:C[3,3]-4:C[3]-4:H-1:	C[3](C[3,3]Nb[3,3,3x6]C[3,3]H)2(H)2	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H)	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H)	C[3](C[3,3]Nb[3,3,3x6]C[3,3]H)2(H)2{2|C<3>,4|N<3>}	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H){2|C<4>,3|N<3>,5|C<3>}	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H){2|C<4>,3|N<3>,5|C<3>}	58.8706	0.000	1	58.8706	0.000	1	58.8706	0.000	1	58.8706	0.000	1	60.5840	1.045	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,3]	C[3,3]	4:4:3:1:	4:4:4:4:	4:4:4:4:	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[3,3]-4:C[3]-4:C[3]-4:	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[3,3](C[3]C[3,3]CH)(C[3,3]C[3]3)(C[3]C[3]HH)2	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[3,3](C[3]C[3,3]CH)(C[3,3]C[3]3)(C[3]C[3]HH)2{4|H<1>}	56.3879	0.000	1	56.3879	0.000	1	56.3879	0.000	1	56.3879	0.000	1	60.5840	1.045	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[3,3]-4:C[3]-4:H-1:H-1:	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](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)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)(C[3]C[3,3]HH)(H)2	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[3,3](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>}	59.1985	0.054	6	59.1985	0.003	6	59.1985	0.003	6	59.1985	0.003	6	58.9719	0.081	20	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,3]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[3]-4:O[3]-2:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2	C[3,3](C[3,4]C[4]2O[3])(C[3]C[3]HH)2(O[3]C[3,4])	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2{2|C<4>}	C[3,3](C[3,4]C[4]2O[3])(C[3]C[3]HH)2(O[3]C[3,4]){1|N<3>,4|H<1>}	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2{2|C<4>}	58.3708	0.131	2	58.3708	0.017	2	58.3708	0.017	2	58.3708	0.017	2	58.9719	0.081	20	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,3]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2	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	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2{1|P<3>,3|C<4>}	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>}	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2{1|P<3>,3|C<4>}	59.0284	0.140	4	59.0284	0.020	4	59.0284	0.020	4	58.9589	0.044	12	58.9719	0.081	20	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2	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[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2	C[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2{1|C<3>,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{2|C<3>,2|C<4>,4|H<1>}	C[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2{1|C<3>,3|C<4>}	58.9241	0.236	8	58.9241	0.056	8	58.9241	0.056	8	58.9589	0.044	12	58.9719	0.081	20	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,3x6]	C[3,6,6]	4:4:1:1:	4:4:4:4:	4:4:4:3:	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[3,3x6]-4:C[6,6]-4:C[3]-4:C[6]-3:	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)	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)	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>}	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>}	62.5424	0.000	1	62.5424	0.000	1	62.5424	0.000	1	62.5424	0.000	1	62.5424	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3,4]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	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)	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{1|Br<1>,1|C<4>,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>}	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>}	62.2388	0.364	4	62.2388	0.132	4	62.3249	0.136	5	62.2991	0.113	6	62.0409	0.256	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3,4]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	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)	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{1|C<4>,1|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>}	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>}	62.6692	0.000	1	62.6692	0.000	1	62.3249	0.136	5	62.2991	0.113	6	62.0409	0.256	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3,4]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2	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)(C[6a]C[6a]2)	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)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2{1|Br<1>,1|C<4>,3|C<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)(C[6a]C[6a]2){1|Br<1>,4|C<3>,4|H<1>}	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>}	62.1704	0.000	1	62.1704	0.000	1	62.1704	0.000	1	62.2991	0.113	6	62.0409	0.256	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3,4]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[4]-4:S-4:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO)	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H)	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2{4|H<1>}	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO){2|H<1>}	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H){2|H<1>}	61.7839	0.003	2	61.7839	0.000	2	61.7839	0.000	2	61.7839	0.000	2	62.0409	0.256	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3,4]	4:4:3:1:	4:4:4:1:	4:4:4:2:	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]-4:C[3]-4:C[4]-4:C-2:	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[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]CH)(C[4]C[4]CH)(CN)	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[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>}	61.7463	0.000	1	61.7463	0.000	1	61.7463	0.000	1	61.7463	0.000	1	62.0409	0.256	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3,4]	4:4:3:3:	4:4:4:1:	4:4:4:1:	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]-4:C[3,4]-4:C[3]-4:H-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[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]C)(H)	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[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>}	62.4144	0.000	1	62.4144	0.000	1	62.4144	0.000	1	61.6706	1.106	2	62.0409	0.256	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3,4]	4:4:3:3:	4:4:4:1:	4:4:4:1:	C[3,4]-4:C[3,4]-4:C[6a]-3:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)2	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H)	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H)	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)2{1|C<4>,4|C<3>,6|H<1>}	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H){1|H<1>,6|C<3>}	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H){1|H<1>,6|C<3>}	60.9268	0.000	1	60.9268	0.000	1	60.9268	0.000	1	61.6706	1.106	2	62.0409	0.256	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	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](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)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[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	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[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>}	60.0276	0.201	4	60.0276	0.040	4	60.0276	0.040	4	60.0276	0.040	4	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	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[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)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[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	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[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>}	59.7121	0.588	4	59.7121	0.346	4	59.7121	0.346	4	60.0147	0.253	15	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	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](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)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[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	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[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>}	59.9948	0.183	7	59.9948	0.034	7	59.9948	0.034	7	60.0147	0.253	15	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	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](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	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[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[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>}	60.3522	0.702	4	60.3522	0.493	4	60.3522	0.493	4	60.0147	0.253	15	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[3]-4:O[4]-2:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2(O[4]C[4,5])	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	C[3,4](C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2(O[4]C[4,5]){2|C<3>,4|H<1>}	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	58.5585	0.445	2	58.5585	0.198	2	58.7405	0.112	4	58.7405	0.112	4	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[3]-4:O[4]-2:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2(O[4]C[4,6])	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	C[3,4](C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2(O[4]C[4,6]){2|C<3>,4|H<1>}	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	58.9224	0.065	2	58.9224	0.004	2	58.7405	0.112	4	58.7405	0.112	4	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(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[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(C[3]C[3]HH)2{2|C<3>,6|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	59.6228	0.274	2	59.6228	0.075	2	59.5899	0.108	9	59.7648	0.087	37	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(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[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	59.5208	0.486	4	59.5208	0.236	4	59.5899	0.108	9	59.7648	0.087	37	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(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[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(C[3]C[3]HH)2{1|O<1>,2|C<3>,5|H<1>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	59.6599	0.151	3	59.6599	0.023	3	59.5899	0.108	9	59.7648	0.087	37	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,3x6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,4|C<4>}	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2{1|O<1>,2|C<4>,3|C<3>,5|H<1>}	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,4|C<4>}	59.8380	0.202	4	59.8380	0.041	4	59.8380	0.041	4	59.7648	0.087	37	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,4|C<4>}	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,4|C<4>}	59.6861	0.355	4	59.6861	0.126	4	59.6861	0.126	4	59.7648	0.087	37	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{2|C<3>,3|C<4>}	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,1|O<2>,4|C<3>,4|H<1>}	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{2|C<3>,3|C<4>}	59.7247	0.434	2	59.7247	0.189	2	59.7523	0.064	4	59.7648	0.087	37	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|O<2>,3|C<4>}	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,4|C<3>,4|H<1>}	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|O<2>,3|C<4>}	59.7800	0.043	2	59.7800	0.002	2	59.7523	0.064	4	59.7648	0.087	37	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,5]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(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[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(C[3]C[3]HH)2{1|N<3>,1|O<1>,2|C<3>,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|O<2>,2|C<3>,2|C<4>}	59.8959	0.130	2	59.8959	0.017	2	59.8959	0.017	2	59.7648	0.087	37	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,5]-4:C[4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,1|H<1>,3|C<3>}	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2{1|N<3>,5|C<3>}	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,1|H<1>,3|C<3>}	60.0455	0.172	2	59.9384	0.030	6	59.9384	0.030	6	59.7648	0.087	37	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,5]-4:C[4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2{1|C<4>,1|N<3>,4|C<3>}	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	59.8848	0.169	4	59.9384	0.030	6	59.9384	0.030	6	59.7648	0.087	37	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(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[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|Cl<1>,1|C<3>,3|C<4>}	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|Cl<1>,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{1|Cl<1>,1|C<3>,3|C<4>}	59.8321	0.333	4	59.8321	0.111	4	59.8321	0.111	4	59.7648	0.087	37	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,6]-4:C[4]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]HH)(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[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]HH)(C[3]C[3]HH)2{1|C<4>,5|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>,2|C<3>,2|H<1>}	59.7827	0.409	4	59.7827	0.167	4	59.7827	0.167	4	59.7648	0.087	37	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,4]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3,4]-4:C[3]-4:C-4:H-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](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H)	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[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[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>}	60.1250	0.000	1	60.1250	0.000	1	60.1250	0.000	1	60.1250	0.000	1	59.7822	0.211	61	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,5,6]	C[3,5,5,6]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,5,5,6]-4:C[3,5,5,6]-4:H-1:H-1:	C[3,5,5,6]-4:C[3]-4:C[5,6]-4:C[5,6]-4:	C[3,5,5,6]-4:C[3]-4:C[5,6]-4:C[5,6]-4:	C[3](C[3,5,5,6]C[3,5,5,6]C[5,6]2)2(H)2	C[3,5,5,6](C[3,5,5,6]C[5,6]2C[3])(C[3]C[3,5,5,6]HH)(C[5,6]C[5,6,6]HH)2	C[3,5,5,6](C[3,5,5,6]C[5,6]2C[3])(C[3]C[3,5,5,6]HH)(C[5,6]C[5,6,6]HH)2	C[3](C[3,5,5,6]C[3,5,5,6]C[5,6]2)2(H)2{2|C<4>,8|H<1>}	C[3,5,5,6](C[3,5,5,6]C[5,6]2C[3])(C[3]C[3,5,5,6]HH)(C[5,6]C[5,6,6]HH)2{1|C<2>,1|C<4>,5|H<1>}	C[3,5,5,6](C[3,5,5,6]C[5,6]2C[3])(C[3]C[3,5,5,6]HH)(C[5,6]C[5,6,6]HH)2{1|C<2>,1|C<4>,5|H<1>}	63.8505	0.000	1	63.8505	0.000	1	63.8505	0.000	1	63.8505	0.000	1	63.8505	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,5,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3x5,3x6]-4:C[3x5,6,6]-4:C[3]-4:C[3]-4:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	C[3,5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,5,6]H)(C[3]C[3]HH)2	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	C[3,5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,5,6]H)(C[3]C[3]HH)2{2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	59.5556	0.062	2	59.5556	0.004	2	59.5556	0.004	2	59.5466	0.002	4	59.5466	0.002	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,5,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3x5,6,6]-4:C[4x5,6,6]-4:C[3]-4:C[3]-4:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	C[3,5,5,6](C[3x5,6,6]C[4,3x5,6,6]C[5,5,6]H)(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]H)(C[3]C[3]HH)2	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	C[3,5,5,6](C[3x5,6,6]C[4,3x5,6,6]C[5,5,6]H)(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]H)(C[3]C[3]HH)2{2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	59.5375	0.055	2	59.5375	0.003	2	59.5375	0.003	2	59.5466	0.002	4	59.5466	0.002	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,5]	C[3,5,5]	4:4:1:1:	4:3:4:4:	4:4:3:4:	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[3,5,5]-4:C[3]-4:C[5]-3:C[5]-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)	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)	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>}	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>}	61.1476	0.000	1	61.1476	0.000	1	61.0848	0.008	2	61.0848	0.008	2	61.0848	0.008	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,5]	C[3,5,5]	4:4:1:1:	4:3:4:4:	4:4:3:4:	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[3,5,5]-4:C[3]-4:C[5]-3:C[5]-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)	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)	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>}	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>}	61.0220	0.000	1	61.0220	0.000	1	61.0848	0.008	2	61.0848	0.008	2	61.0848	0.008	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,5]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:3:1:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H)	C[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	60.9569	0.000	1	60.9569	0.000	1	60.9569	0.000	1	60.9569	0.000	1	60.9569	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,5]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3x5,6]-4:C[3x5,6]-4:C[3]-4:C[3]-4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[3x5,6]C[4,5,5,6]C[5,5,6,6]H)2(C[3]C[3]HH)2	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|H<1>,4|C<4>}	C[3,5,5](C[3x5,6]C[4,5,5,6]C[5,5,6,6]H)2(C[3]C[3]HH)2{2|C<3>,2|C<4>,4|H<1>}	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|H<1>,4|C<4>}	59.6668	0.202	2	59.6668	0.041	2	59.6668	0.041	2	59.5411	0.163	6	59.5411	0.163	6	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,5]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[3]-4:C[3]-4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[5,5,6]C[5,3x6]C[5,6]H)2(C[3]C[3]HH)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3,5,5](C[5,5,6]C[5,3x6]C[5,6]H)2(C[3]C[3]HH)2{2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	59.4959	0.841	2	59.4959	0.708	2	59.4783	0.242	4	59.5411	0.163	6	59.5411	0.163	6	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,5]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[3]-4:C[3]-4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[3]C[3]HH)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3,5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[3]C[3]HH)2{1|C<3>,1|C<4>,4|H<1>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	59.4608	0.126	2	59.4608	0.016	2	59.4783	0.242	4	59.5411	0.163	6	59.5411	0.163	6	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:1:	3:3:4:4:	3:3:4:4:	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[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	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[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[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[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>}	66.1244	0.000	2	66.1244	0.000	2	66.1244	0.000	2	66.1244	0.000	2	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:2:	3:3:4:4:	3:3:4:4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-2:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CN)	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]C[6a]C)	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]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CN){10|C<3>,2|H<1>}	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]C[6a]C){10|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]C[6a]C){10|C<3>}	63.2462	0.000	1	63.2462	0.000	1	63.2462	0.000	1	63.2462	0.000	1	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:3:	3:3:4:4:	3:3:4:4:	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[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	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[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[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[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>}	62.9084	0.000	1	62.9084	0.000	1	62.9084	0.000	1	62.9084	0.000	1	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:3:	3:3:4:4:	4:3:3:4:	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[3,5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:C[3]-4:	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[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[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[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>}	63.7544	0.127	2	63.7544	0.016	2	63.7544	0.016	2	63.3003	0.238	5	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:3:	3:3:4:4:	4:3:3:4:	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[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	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[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[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[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>}	62.9976	0.352	3	62.9976	0.124	3	62.9976	0.124	3	63.3003	0.238	5	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:3:	3:4:3:4:	3:4:3:4:	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[5,6,6a]-3:C[3,5,6,6]-4:C[5,6,6a]-3:C[3]-4:	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[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[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[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>}	62.2314	0.000	1	62.2314	0.000	1	62.2314	0.000	1	62.2314	0.000	1	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:3:	4:3:3:4:	3:4:3:4:	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[5,6,6a]-3:C[3,5,6,6]-4:C[5,6,6]-3:C[3]-4:	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[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[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[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>}	64.0811	0.094	2	64.0811	0.009	2	64.0811	0.009	2	64.0811	0.009	2	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:3:	4:3:3:4:	4:3:3:4:	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[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	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[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[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[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>}	64.6961	1.105	2	64.6961	1.221	2	64.6961	1.221	2	63.6074	0.983	6	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:3:	4:3:3:4:	4:3:3:4:	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[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	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[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[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[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>}	63.0631	0.214	4	63.0631	0.046	4	63.0631	0.046	4	63.6074	0.983	6	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:4:	3:3:4:4:	3:3:4:4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH)	C[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]C[6a]C)	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]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH){10|C<3>,2|H<1>}	C[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]C[6a]C){10|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]C[6a]C){10|C<3>}	65.0925	0.087	2	65.0925	0.008	2	65.1029	0.043	7	65.1029	0.043	7	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:4:	3:3:4:4:	3:3:4:4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH)	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH){10|C<3>,2|H<1>}	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){10|C<3>}	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){10|C<3>}	64.7407	0.000	1	64.7407	0.000	1	65.1029	0.043	7	65.1029	0.043	7	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:4:	3:3:4:4:	3:3:4:4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH)	C[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]C[6a]C)	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]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CCHH){10|C<3>,2|H<1>}	C[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]C[6a]C){10|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]C[6a]C){10|C<3>}	65.1987	0.165	4	65.1987	0.027	4	65.1029	0.043	7	65.1029	0.043	7	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:4:	4:3:3:4:	4:3:4:4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH){2|C<4>,2|H<1>,9|C<3>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3]C[3,5,6,6]C[6a]C){2|C<4>,9|C<3>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	64.9082	0.540	3	64.9082	0.291	3	64.9082	0.291	3	64.9082	0.291	3	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:3:4:	4:3:4:4:	4:3:3:4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3]C[3,5,6,6]C[6a]C)	C[3](C[3,5,6,6]C[3,5,6,6]2C[5,6,6a])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(CCHH){2|C<4>,2|H<1>,9|C<3>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3]C[3,5,6,6]C[6a]C){2|C<4>,9|C<3>}	64.0463	0.000	1	64.0463	0.000	1	64.0463	0.000	1	64.0463	0.000	1	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,5,6,6]	4:4:4:3:	3:3:4:4:	3:3:4:4:	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[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	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[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[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[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>}	64.9981	0.000	1	64.9981	0.000	1	64.9981	0.000	1	64.9981	0.000	1	64.2144	1.194	30	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6,6]	C[3,6,6]	4:4:1:1:	4:4:4:3:	4:4:4:4:	C[3,5,6,6]-4:C[3,6,6]-4:Cl-1:H-1:	C[3,6,6]-4:C[3]-4:C[5,6]-4:N[5,6]-3:	C[3,5,6,6]-4:C[3]-4:C[6]-4:C[6]-4:	C[3](C[3,5,6,6]C[3,6,6]C[5,6]N[5,6])(C[3,6,6]C[3,5,6,6]C[6]2)(Cl)(H)	C[3,5,6,6](C[3,6,6]C[3]C[6]2)(C[3]C[3,6,6]ClH)(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])	C[3,6,6](C[3,5,6,6]C[5,6]N[5,6]C[3])(C[3]C[3,5,6,6]ClH)(C[6]C[6]HH)2	C[3](C[3,5,6,6]C[3,6,6]C[5,6]N[5,6])(C[3,6,6]C[3,5,6,6]C[6]2)(Cl)(H){1|C<3>,4|H<1>,6|C<4>}	C[3,5,6,6](C[3,6,6]C[3]C[6]2)(C[3]C[3,6,6]ClH)(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6]){10|H<1>,1|O<1>,2|C<4>}	C[3,6,6](C[3,5,6,6]C[5,6]N[5,6]C[3])(C[3]C[3,5,6,6]ClH)(C[6]C[6]HH)2{1|C<3>,4|C<4>,4|H<1>}	60.2928	0.000	1	60.2928	0.000	1	60.2928	0.000	1	60.2928	0.000	1	60.2928	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	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]HH)(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]HH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{2|H<1>,3|C<4>}	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]HH)(H){1|C<3>,1|C<4>,4|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]HH)(H){1|C<3>,1|C<4>,4|H<1>}	60.3099	0.000	1	60.5360	0.102	2	60.5360	0.102	2	60.6624	0.156	5	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	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]HH)(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]HH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{2|H<1>,3|C<4>}	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]HH)(H){1|C<4>,2|C<3>,3|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]HH)(H){1|C<4>,2|C<3>,3|H<1>}	60.7621	0.000	1	60.5360	0.102	2	60.5360	0.102	2	60.6624	0.156	5	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3x5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|H<1>,4|C<4>}	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|H<1>,1|O<1>,3|C<4>}	61.0228	0.111	2	61.0228	0.012	2	61.0228	0.012	2	60.6624	0.156	5	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(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]HH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(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]HH)(H){1|C<4>,2|C<3>}	60.1943	0.000	1	60.1943	0.000	1	60.1943	0.000	1	60.6624	0.156	5	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:1:1:	4:4:4:3:	4:4:4:3:	C[3,5,6]-4:C[3,5,6]-4:Cl-1:Cl-1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(Cl)2	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5]HH)(C[6]C[6]H)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5]HH)(C[6]C[6]H)	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(Cl)2{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]Cl2)(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,1|C<4>,5|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,1|O<2>,5|H<1>}	61.1112	0.000	1	61.1112	0.000	1	61.1112	0.000	1	61.1112	0.000	1	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:1:1:	4:4:4:4:	4:3:4:3:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[5,6]-3:C[3]-4:C[5]-3:	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5])(C[3]C[3,5,6]HH)(C[5]O[5]O)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5])(C[3]C[3,5,6]HH)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	60.4390	0.081	2	60.4390	0.006	2	60.4390	0.006	2	60.4390	0.006	2	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:1:1:	4:4:4:4:	4:4:4:3:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-4:	C[3,5,6]-4:C[5,6]-4:C[3]-4:C[5]-3:	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH)	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]HH)(C[5]O[5]O)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{1|C<3>,1|O<1>,2|O<2>,3|C<4>,3|H<1>}	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]HH)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	60.6982	0.000	1	60.6982	0.000	1	60.6982	0.000	1	60.4596	0.114	2	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:1:1:	4:4:4:4:	4:4:4:3:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[6,6]-4:C[3]-4:C[5]-4:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3](C[3,5,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,5,6]HH)(C[5]C[5]HH)	C[3,5,6](C[3,5,6]C[6,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5]2H)(C[6]C[6]H)	C[3](C[3,5,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{2|C<3>,4|C<4>,4|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,5,6]HH)(C[5]C[5]HH){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	C[3,5,6](C[3,5,6]C[6,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5]2H)(C[6]C[6]H){2|C<3>,3|C<4>,6|H<1>}	60.2210	0.000	1	60.2210	0.000	1	60.2210	0.000	1	60.4596	0.114	2	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,5,6]-4:C[3,5,6]-4:Cl-1:Cl-1:	C[3,5,6]-4:C[5,6]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-4:	C[3](C[3,5,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6])(Cl)2	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[6]H)(C[3]C[3,5,6]Cl2)(C[6]C[3,6]HH)	C[3,5,6](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5,6]HH)(C[6]C[3,6]HH)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6]C[5]C[6])(Cl)2{4|C<4>,7|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[5,6]C[5,6]C[6]H)(C[3]C[3,5,6]Cl2)(C[6]C[3,6]HH){1|O<2>,4|C<4>,7|H<1>}	C[3,5,6](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]Cl2)(C[5]C[5,6]HH)(C[6]C[3,6]HH){4|C<4>,5|H<1>}	61.2235	0.000	1	61.2235	0.000	1	61.2235	0.000	1	61.2235	0.000	1	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:2:1:	4:4:4:1:	4:4:4:1:	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[5,5,6]-4:C[3,5,6]-4:C[3]-4:Cl-1:	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)	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)	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>}	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>}	59.7988	0.000	1	59.7988	0.000	1	59.7988	0.000	1	59.5238	0.151	2	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:2:1:	4:4:4:1:	4:4:4:1:	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[5,5,6]-4:C[3,5,6]-4:C[3]-4:Cl-1:	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)	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)	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>}	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>}	59.2489	0.000	1	59.2489	0.000	1	59.2489	0.000	1	59.5238	0.151	2	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:3:1:	4:4:4:1:	4:4:4:1:	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:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-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[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[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[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>}	58.6202	0.000	1	58.6202	0.000	1	58.6202	0.000	1	59.2106	0.473	3	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:3:1:	4:4:4:1:	4:4:4:1:	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[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	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[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[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[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>}	59.0458	0.000	1	59.0458	0.000	1	59.0458	0.000	1	59.2106	0.473	3	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3,5,6]-4:C[3,5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[6a]C[6a]2)(H)	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H)	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,4|H<1>}	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H){1|C<4>,3|C<3>,4|H<1>}	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H){1|C<4>,3|C<3>,4|H<1>}	59.9659	0.000	1	59.9659	0.000	1	59.9659	0.000	1	59.2106	0.473	3	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:3:1:	4:4:4:3:	4:4:4:3:	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[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	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[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[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[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>}	63.1088	0.000	1	63.1088	0.000	1	63.1088	0.000	1	63.1088	0.000	1	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:3:1:	4:4:4:3:	4:4:4:4:	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[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	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[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[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[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>}	58.9847	0.812	2	58.9847	0.659	2	59.0617	0.229	4	59.0617	0.229	4	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:3:1:	4:4:4:3:	4:4:4:4:	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[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	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[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[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[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>}	59.1388	0.062	2	59.1388	0.004	2	59.0617	0.229	4	59.0617	0.229	4	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:3:1:	4:4:4:4:	4:4:4:3:	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[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	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[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){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[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>}	58.9179	0.495	2	58.9179	0.245	2	58.9179	0.245	2	58.9179	0.245	2	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:3:1:	4:4:4:4:	4:4:4:4:	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[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	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[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[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[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>}	59.1089	0.000	1	59.1089	0.000	1	59.1089	0.000	1	59.1089	0.000	1	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(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]C[3,5]H)(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]C[3,5]H)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H){1|C<3>,5|C<4>,6|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]C[3,5]H)(H){4|C<4>,5|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]C[3,5]H)(H){4|C<4>,5|H<1>}	60.3510	0.000	1	60.3510	0.000	1	60.3510	0.000	1	60.3510	0.000	1	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,5,6]-4:S-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:C-4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(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)(CCHH)	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]C)(C[3]C[3,5,6]HS)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(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)(CCHH){5|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]C)(C[3]C[3,5,6]HS)(H){5|C<3>}	59.6592	0.000	1	59.6592	0.000	1	59.6592	0.000	1	59.6592	0.000	1	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:4:3:	4:4:4:1:	4:4:4:1:	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[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-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[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[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[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>}	59.4777	0.000	1	59.4777	0.000	1	59.4777	0.000	1	59.4777	0.000	1	59.9967	1.064	27	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5]	4:4:1:1:	3:4:4:4:	4:4:3:3:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[6,6a]-3:C[3,5]-4:C[5,6]-4:C[3]-4:	C[3,5,6]-4:C[3]-4:N[5]-3:C-3:	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[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[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{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	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[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>}	60.9658	0.000	1	60.9658	0.000	1	60.9658	0.000	1	60.9658	0.000	1	60.3764	0.533	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-4: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)(H)2	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[6]O[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]O[5]CC)(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)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[6]O[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|C<3>,1|O<2>,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]HH)(C[5]O[5]CC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	60.2613	0.000	1	60.2613	0.000	1	60.2613	0.000	1	60.9058	0.268	9	60.3764	0.533	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5,6]C[5,6,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5,6](C[5,6,6]C[5,6]N[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H)	C[3,5](C[3,5,6]C[5,6,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5,6]HO)(H)	C[3](C[3,5,6]C[5,6,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5,6](C[5,6,6]C[5,6]N[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H){1|O<2>,3|C<4>,3|H<1>}	C[3,5](C[3,5,6]C[5,6,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5,6]HO)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	60.8597	0.000	1	60.8597	0.000	1	60.8597	0.000	1	60.9058	0.268	9	60.3764	0.533	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-4: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)(H)2	C[3,5,6](C[5,6]C[5,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(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)(H)2{1|O<1>,2|H<1>,4|C<4>}	C[3,5,6](C[5,6]C[5,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|I<1>,2|C<4>,6|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>,3|C<4>}	61.6789	0.000	1	61.6789	0.000	1	61.0045	0.276	7	60.9058	0.268	9	60.3764	0.533	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-4: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)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(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)(H)2{1|C<3>,3|C<4>,3|H<1>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H){2|C<4>,6|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,3|H<1>}	60.7009	0.083	5	60.7009	0.007	5	61.0045	0.276	7	60.9058	0.268	9	60.3764	0.533	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5,6]-4:C[3]-4:C[5]-4: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)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(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)(H)2{1|O<1>,2|H<1>,4|C<4>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){2|C<4>,7|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>,3|C<4>}	61.8480	0.000	1	61.8480	0.000	1	61.0045	0.276	7	60.9058	0.268	9	60.3764	0.533	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3]-4:C[5]-4: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)(H)2	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[5]C[6]C)(C[3]C[3,5]HH)(C[6]C[6]HH)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(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)(H)2{1|C<3>,3|C<4>,4|H<1>}	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[5]C[6]C)(C[3]C[3,5]HH)(C[6]C[6]HH){1|C<4>,1|O<1>,6|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,4|H<1>}	59.8642	0.000	1	59.8642	0.000	1	59.8642	0.000	1	60.1456	0.130	11	60.3764	0.533	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3]-4:C[5]-4: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)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(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)(H)2{1|O<2>,3|H<1>,4|C<4>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,3|H<1>}	59.7981	0.111	4	60.1737	0.134	10	60.1737	0.134	10	60.1456	0.130	11	60.3764	0.533	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3]-4:C[5]-4: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)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(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)(H)2{1|O<2>,3|H<1>,4|C<4>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO){2|C<4>,7|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,3|H<1>}	60.4241	0.215	6	60.1737	0.134	10	60.1737	0.134	10	60.1456	0.130	11	60.3764	0.533	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3,5,6]-4:C[3]-4:C[5]-4:C-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6]C[6]HH)	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(CCCH)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C)(H)2{1|C<3>,3|C<4>,4|H<1>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,6|H<1>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(CCCH){1|C<3>,2|C<4>,4|H<1>}	59.6328	0.000	1	59.6328	0.000	1	59.6328	0.000	1	59.6328	0.000	1	60.3764	0.533	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,5]	4:4:4:3:	3:4:4:4:	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[3,5,6]-4:C[3]-4:C[5]-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[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[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[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>}	58.3052	0.000	1	58.3052	0.000	1	58.3052	0.000	1	58.3052	0.000	1	60.3764	0.533	23	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,6]	4:4:1:1:	4:4:3:4:	4:4:3:4:	C[3,5,6]-4:C[3,6]-4:H-1:H-1:	C[3x5,6,6]-4:C[3,6]-4:C[5,6a]-3:C[3]-4:	C[3,5,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3](C[3,5,6]C[3x5,6,6]C[5,6a]C[3,6])(C[3,6]C[3,5,6]C[6a]C[6])(H)2	C[3,5,6](C[3x5,6,6]C[5,6,6]N[5,5,6]O[5,5])(C[3,6]C[6a]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,6]HH)	C[3,6](C[3,5,6]C[3x5,6,6]C[5,6a]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH)	C[3](C[3,5,6]C[3x5,6,6]C[5,6a]C[3,6])(C[3,6]C[3,5,6]C[6a]C[6])(H)2{1|N<3>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[3,5,6](C[3x5,6,6]C[5,6,6]N[5,5,6]O[5,5])(C[3,6]C[6a]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,6]HH){3|C<4>,4|H<1>,5|C<3>}	C[3,6](C[3,5,6]C[3x5,6,6]C[5,6a]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<2>,4|C<3>,4|H<1>}	61.3020	0.000	1	61.3020	0.000	1	61.3020	0.000	1	61.3020	0.000	1	61.4524	0.045	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:3:1:	C[3,5,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[5,6]-4:C[3]-4:C[5]-4:	C[3,5,6]-4:C[3]-4:C[6]-3:H-1:	C[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(H)2	C[3,5,6](C[3,6]C[3]C[6]H)(C[5,6]C[5]C[6]C)(C[3]C[3,6]HH)(C[5]C[5]HH)	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H)	C[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(H)2{1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[3,5,6](C[3,6]C[3]C[6]H)(C[5,6]C[5]C[6]C)(C[3]C[3,6]HH)(C[5]C[5]HH){1|O<1>,2|C<4>,5|H<1>}	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H){1|C<3>,3|C<4>,4|H<1>}	61.6028	0.000	1	61.6028	0.000	1	61.6028	0.000	1	61.6028	0.000	1	61.4524	0.045	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3]	4:4:1:1:	4:3:4:4:	4:4:3:2:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C[3]-4:C[3]-4:	C[3,5,6]-4:C[3]-4:C[6a]-3:O-2:	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	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)	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{1|H<1>,1|O<1>,2|C<3>,3|C<4>}	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>}	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>}	60.8560	0.000	1	60.8560	0.000	1	60.8560	0.000	1	60.8560	0.000	1	60.0811	0.200	10	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[3]-4:Cl-1:Cl-1:	C[5,5,6]-4:C[5,6]-4:C[3]-4:C[3]-4:	C[3,5,6]-4:C[3]-4:Cl-1:H-1:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]ClH)(Cl)2	C[3,5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(C[3]C[3]Cl2)(C[3]C[3]ClH)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]Cl2)(Cl)(H)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]ClH)(Cl)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(C[3]C[3]Cl2)(C[3]C[3]ClH){1|C<3>,1|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]Cl2)(Cl)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	60.5037	0.026	2	60.5037	0.001	2	60.5037	0.001	2	59.9960	0.162	8	60.0811	0.200	10	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[3]-4:Cl-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[3]-4:C[3]-4:	C[3,5,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]Cl2)(Cl)(H)	C[3,5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(C[3]C[3]Cl2)(C[3]C[3]ClH)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]ClH)(Cl)2	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]Cl2)(Cl)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(C[3]C[3]Cl2)(C[3]C[3]ClH){1|C<3>,1|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]ClH)(Cl)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	59.9148	0.019	2	59.9148	0.000	2	59.9148	0.000	2	59.9960	0.162	8	60.0811	0.200	10	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[3]-4:C[3]-4:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[3]C[3]HH)2	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[3]C[3]HH)2{1|C<4>,5|H<1>}	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	59.7899	0.406	2	59.7827	0.140	4	59.7827	0.140	4	59.9960	0.162	8	60.0811	0.200	10	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[3]-4:C[3]-4:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[3]C[3]HH)2	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[3]C[3]HH)2{1|C<3>,4|H<1>}	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	59.7755	0.506	2	59.7827	0.140	4	59.7827	0.140	4	59.9960	0.162	8	60.0811	0.200	10	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5,6]	C[3]	4:4:3:2:	4:3:4:4:	4:4:1:1:	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[3,5,6]-4:C[3]-4:H-1:H-1:	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)	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	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>}	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>}	59.9872	0.000	1	59.9872	0.000	1	59.9872	0.000	1	59.9872	0.000	1	60.0811	0.200	10	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5,5]	4:4:1:1:	4:4:4:1:	4:4:4:3:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:C[5]-4:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[5]-3:	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CC)(H)	C[3,5,5](C[5,5]C[5,6]C[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|C<3>,1|H<1>,1|O<2>,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]CC)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[3,5,5](C[5,5]C[5,6]C[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5,6]O){3|H<1>,4|C<4>}	60.1063	0.000	1	60.1063	0.000	1	60.1063	0.000	1	60.1063	0.000	1	60.3741	0.040	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5,5]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5,5]-4:C[5]-4:	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(H)	C[3,5,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]N[5]CC)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|N<3>,3|H<1>,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)(H){1|N<3>,3|C<4>,3|H<1>}	C[3,5,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]N[5]CC){1|C<3>,6|H<1>}	60.5878	0.000	1	60.5878	0.000	1	60.5878	0.000	1	60.5878	0.000	1	60.3741	0.040	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5,5]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3]-4:C[5,5]-4:C[5]-4:	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]C)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CH)(CHHO)	C[3,5,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]C[5]HO)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]C)(H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CH)(CHHO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[3,5,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]C[5]HO){1|C<4>,2|C<3>,4|H<1>}	60.3805	0.000	1	60.3805	0.000	1	60.3805	0.000	1	60.4012	0.001	2	60.3741	0.040	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5,5]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	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](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]Si)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]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)	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>}	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>}	60.4219	0.000	1	60.4219	0.000	1	60.4219	0.000	1	60.4012	0.001	2	60.3741	0.040	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5,6]	4:4:1:1:	4:3:4:3:	4:4:4:3:	C[3,5]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[5,6a]-3:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-3:	C[3](C[3,5]C[3,5,6]C[5,6a]C[6a])(C[3,5,6]C[3,5]C[5,6]C[6])(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)	C[3,5,6](C[3,5]C[5,6a]C[6a]C[3])(C[5,6]C[5,6a]N[6]H)(C[3]C[3,5]HH)(C[6]C[6]H)	C[3](C[3,5]C[3,5,6]C[5,6a]C[6a])(C[3,5,6]C[3,5]C[5,6]C[6])(H)2{1|N<3>,2|H<1>,5|C<3>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5,6]HH)(C[6a]C[6a]2){1|N<3>,5|C<3>,5|H<1>}	C[3,5,6](C[3,5]C[5,6a]C[6a]C[3])(C[5,6]C[5,6a]N[6]H)(C[3]C[3,5]HH)(C[6]C[6]H){1|C<4>,1|H<1>,5|C<3>}	62.3478	0.000	1	62.3478	0.000	1	62.3478	0.000	1	62.3478	0.000	1	62.1672	0.473	3	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5,6]	4:4:1:1:	4:4:3:3:	4:4:4:3:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-3:C[6]-3:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-3:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C[6])(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]O)(C[6]C[6]2)	C[3,5,6](C[3,5]C[3]C[5]C[6])(C[5,6]C[5]C[6]H)(C[3]C[3,5]HH)(C[6]C[6]O)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C[6])(H)2{1|H<1>,2|C<4>,2|O<1>,3|C<3>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]O)(C[6]C[6]2){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	C[3,5,6](C[3,5]C[3]C[5]C[6])(C[5,6]C[5]C[6]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|O<1>,3|C<3>,5|H<1>}	62.7468	0.000	1	62.7468	0.000	1	62.7468	0.000	1	62.7468	0.000	1	62.1672	0.473	3	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5,6]	4:4:1:1:	4:4:4:1:	4:4:4:3:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6]-4:C[5,5]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3](C[3,5,6]C[5,5,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5,5]H)(H)2	C[3,5](C[3,5,6]C[5,5,6]C[3]C[6])(C[5,5]C[3x5]C[5]H)(C[3]C[3,5,6]HH)(H)	C[3,5,6](C[5,5,6]C[3x5]C[5,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[6]O[6]O)	C[3](C[3,5,6]C[5,5,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5,5]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5,6]C[5,5,6]C[3]C[6])(C[5,5]C[3x5]C[5]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,5,6](C[5,5,6]C[3x5]C[5,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[6]O[6]O){1|C<3>,3|C<4>,3|H<1>}	61.4069	0.000	1	61.4069	0.000	1	61.4069	0.000	1	61.4069	0.000	1	62.1672	0.473	3	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	3:4:4:3:	4:4:4:3:	4:4:2:3:	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[3,5]-4:C[3]-4:O[5]-2: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)	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[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[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>}	57.6711	0.000	1	57.6711	0.000	1	57.6711	0.000	1	57.6711	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	3:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-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](C[3,5]C[5,5a]C[3,5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[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[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>}	61.2844	0.000	1	61.2844	0.000	1	61.2844	0.000	1	61.2844	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	3:4:4:4:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[6a]-3:C[3,5]-4:C[3,5]-4:C[3]-4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,2|C<4>,3|C<3>}	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH){3|C<3>,7|H<1>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H){1|H<1>,2|C<3>,2|C<4>}	60.9378	0.000	1	60.9378	0.000	1	60.9378	0.000	1	60.9378	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:3:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[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[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>}	61.1763	0.000	1	61.1763	0.000	1	61.1763	0.000	1	61.1763	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:2:4:	4:4:4:1:	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[3,5]-4:C[3]-4:C[5]-4:H-1:	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)	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HH)(H)	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>}	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>}	62.0410	0.220	2	62.0410	0.048	2	62.3007	0.226	3	62.3007	0.226	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:2:4:	4:4:4:1:	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[3,5]-4:C[3]-4:C[5]-4:H-1:	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)	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HO)(H)	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>}	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>}	62.8199	0.000	1	62.8199	0.000	1	62.3007	0.226	3	62.3007	0.226	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|N<3>,2|O<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	60.0859	0.000	1	60.0859	0.000	1	60.0859	0.000	1	60.0859	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|O<1>,2|C<4>}	61.5552	0.000	1	61.5552	0.000	1	61.5552	0.000	1	61.5552	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[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[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>}	61.3620	0.307	2	61.3620	0.094	2	61.2467	0.149	5	60.9859	0.188	13	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[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[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>}	61.4408	0.131	2	61.4408	0.017	2	61.2467	0.149	5	60.9859	0.188	13	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[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[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>}	60.6279	0.000	1	60.6279	0.000	1	61.2467	0.149	5	60.9859	0.188	13	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(N[5]C[5]2)	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2{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]HH)(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[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	61.0288	0.152	2	60.9473	0.160	5	60.9473	0.160	5	60.9859	0.188	13	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(N[5]C[5]2)	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2{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]HH)(C[5]C[5]O)(N[5]C[5]2){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	60.8931	0.546	3	60.9473	0.160	5	60.9473	0.160	5	60.9859	0.188	13	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]N)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]N){1|S<4>,2|C<3>,4|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|N<2>,1|S<4>,2|C<3>}	61.0335	0.000	1	61.0335	0.000	1	60.6155	0.131	3	60.9859	0.188	13	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]O)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<3>,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]HH)(C[6a]C[6a]2)(C[5]N[5]O){1|Cl<1>,1|S<4>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|O<1>,1|S<4>,2|C<3>}	60.3976	0.000	1	60.3976	0.000	1	60.6155	0.131	3	60.9859	0.188	13	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]O[5]O)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]O[5]O){2|C<3>,4|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	60.4155	0.000	1	60.4155	0.000	1	60.6155	0.131	3	60.9859	0.188	13	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:3:	4:4:4:4:	C[3,5]-4:C[3,5]-4:H-1:H-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](C[3,5]C[3,5]C[5]C)2(H)2	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[3](C[3,5]C[3,5]C[5]C)2(H)2{1|N<3>,1|O<1>,2|H<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){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>}	61.0886	0.000	1	61.0886	0.000	1	61.0886	0.000	1	61.0886	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:4:	4:4:3:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:N[5]-3:C-4:	C[3,5]-4:C[3]-4:N[5]-3:C-4:	C[3](C[3,5]C[3,5]N[5]C)2(H)2	C[3,5](C[3,5]C[3]N[5]C)(C[3]C[3,5]HH)(N[5]C[5]N)(CH3)	C[3,5](C[3,5]C[3]N[5]C)(C[3]C[3,5]HH)(N[5]C[5]N)(CH3)	C[3](C[3,5]C[3,5]N[5]C)2(H)2{1|C<3>,2|N<3>}	C[3,5](C[3,5]C[3]N[5]C)(C[3]C[3,5]HH)(N[5]C[5]N)(CH3){1|N<3>,1|O<1>}	C[3,5](C[3,5]C[3]N[5]C)(C[3]C[3,5]HH)(N[5]C[5]N)(CH3){1|N<3>,1|O<1>}	60.1082	0.000	1	60.1082	0.000	1	60.1082	0.000	1	60.1082	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(CH3)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]CC)(H)	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>,3|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(CH3){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]CC)(H){1|C<3>,2|H<1>}	60.2684	0.000	1	60.2684	0.000	1	60.2684	0.000	1	60.1477	0.027	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]CC)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]CO)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<4>,1|O<2>,2|C<3>,3|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]CC){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]CO)(H){2|C<3>,2|C<4>,2|H<1>}	59.9623	0.000	1	59.9623	0.000	1	60.0874	0.031	2	60.1477	0.027	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]HH)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<4>,2|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]HH){2|C<3>,6|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){2|C<3>,4|H<1>}	60.2125	0.000	1	60.2125	0.000	1	60.0874	0.031	2	60.1477	0.027	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:3:4:	4:4:4:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]C[5]HH)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(CC3)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(H)2{3|H<1>,4|C<3>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]C[5]HH){1|O<1>,3|C<3>,3|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(CC3){1|O<1>,2|H<1>,4|C<3>}	61.6155	0.000	1	61.6155	0.000	1	61.6155	0.000	1	61.6155	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	3:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[5,6]-3:C[3,5]-4:C[3]-4:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,3|C<4>}	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,4|C<4>}	60.4186	0.000	1	60.4186	0.000	1	60.4186	0.000	1	60.4186	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2{1|H<1>,2|C<4>}	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,3|H<1>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H){1|C<4>,1|O<2>,2|H<1>}	57.7933	0.000	1	57.7933	0.000	1	57.7933	0.000	1	57.7933	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,3|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H){1|H<1>,3|C<4>}	60.0892	0.000	1	60.0892	0.000	1	60.0919	0.000	2	60.7031	0.235	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H){1|C<3>,1|O<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	60.0947	0.000	1	60.0947	0.000	1	60.0919	0.000	2	60.7031	0.235	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	60.4399	0.000	1	60.4399	0.000	1	60.4399	0.000	1	60.7031	0.235	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	60.8907	0.086	2	60.8907	0.007	2	60.8269	0.208	12	60.7031	0.235	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	60.3211	0.000	1	60.2610	0.007	2	60.8269	0.208	12	60.7031	0.235	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	60.2009	0.000	1	60.2610	0.007	2	60.8269	0.208	12	60.7031	0.235	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|O<1>,2|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	61.4301	0.152	2	61.4766	0.018	3	60.8269	0.208	12	60.7031	0.235	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|O<1>,2|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<1>,4|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	61.5695	0.000	1	61.4766	0.018	3	60.8269	0.208	12	60.7031	0.235	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	60.5936	0.241	3	60.6048	0.039	4	60.8269	0.208	12	60.7031	0.235	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	60.6386	0.000	1	60.6048	0.039	4	60.8269	0.208	12	60.7031	0.235	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|O<1>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	60.7708	0.000	1	60.7708	0.000	1	60.8269	0.208	12	60.7031	0.235	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:S[5]-3:C-3:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]S[5]C)(H)2	C[3,5](C[3,5]C[3]S[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	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{1|C<4>,1|O<1>,2|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[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>}	61.6573	0.000	1	61.6573	0.000	1	61.6573	0.000	1	61.6573	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	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](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]S)(H)2	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)	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>}	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>}	61.2827	0.393	2	61.2827	0.155	2	61.2827	0.155	2	60.8489	0.737	6	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	61.3433	0.853	2	61.3433	0.727	2	61.3433	0.727	2	60.8489	0.737	6	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	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](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]C)(H)2	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)	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>}	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>}	59.5945	0.000	1	59.5945	0.000	1	59.5945	0.000	1	60.8489	0.737	6	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:3:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3)	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|H<1>,1|N<3>,1|O<1>}	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){1|C<4>,1|O<1>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	60.2469	0.000	1	60.2469	0.000	1	60.2469	0.000	1	60.8489	0.737	6	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	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[3,5]-4:C[5]-4:C[3]-4:H-1:	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)	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)	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>}	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>}	61.8656	0.000	1	61.8656	0.000	1	61.8656	0.000	1	60.6667	0.228	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|N<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(H){4|H<1>}	60.3650	0.000	1	60.3650	0.000	1	60.5352	0.069	3	60.6667	0.228	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,2|H<1>,2|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	60.8381	0.000	1	60.8381	0.000	1	60.5352	0.069	3	60.6667	0.228	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|N<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H){1|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|H<1>,2|C<3>}	60.4024	0.000	1	60.4024	0.000	1	60.5352	0.069	3	60.6667	0.228	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<3>,1|O<2>,2|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]HH)(H){1|O<2>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|N<3>,3|H<1>}	60.3349	0.000	1	60.3349	0.000	1	60.3349	0.000	1	60.6667	0.228	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,1|O<2>,3|C<4>}	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,3|H<1>,4|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<2>,5|C<4>}	60.4849	0.340	5	60.4849	0.116	5	60.4849	0.116	5	60.6667	0.228	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<2>,1|H<1>,1|O<2>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H){1|C<2>,2|C<4>}	60.4723	0.000	1	60.4723	0.000	1	60.4142	0.007	2	60.6667	0.228	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H){1|C<3>,2|C<4>}	60.3562	0.000	1	60.3562	0.000	1	60.4142	0.007	2	60.6667	0.228	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,2|C<4>,2|O<2>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H){1|H<1>,5|C<4>}	61.4928	0.000	1	61.1136	0.288	2	61.1136	0.288	2	60.6667	0.228	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,2|C<4>,2|O<2>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|H<1>,2|O<2>,4|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H){1|H<1>,5|C<4>}	60.7344	0.000	1	61.1136	0.288	2	61.1136	0.288	2	60.6667	0.228	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,1|O<2>,3|C<4>}	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	60.7148	0.000	1	60.7148	0.000	1	60.7148	0.000	1	60.6667	0.228	15	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:N-3:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(NOO)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{2|C<4>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(NOO){2|C<3>,2|H<1>}	59.9231	0.000	1	59.9231	0.000	1	59.9231	0.000	1	60.4441	0.543	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:3:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)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)	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{1|C<4>,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[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>}	60.9651	0.000	1	60.9651	0.000	1	60.9651	0.000	1	60.4441	0.543	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5,5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]3)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]3)(H){1|C<4>,1|O<1>,1|S<2>,6|H<1>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|O<1>,2|C<4>}	60.5695	0.000	1	60.5695	0.000	1	60.5695	0.000	1	59.9602	0.368	9	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5,5]C[5]2O[5])(C[3]C[3,5]HH)(CH3)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<4>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5,5]C[5]2O[5])(C[3]C[3,5]HH)(CH3){2|C<3>,6|H<1>}	59.9986	0.517	2	59.9986	0.267	2	59.9986	0.267	2	59.9602	0.368	9	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(CH3)	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>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(CH3){2|C<3>,4|H<1>}	58.6407	0.000	1	58.6407	0.000	1	58.6407	0.000	1	59.9602	0.368	9	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]F)(H)2	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)	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>}	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>}	59.5174	0.000	1	59.5174	0.000	1	59.5174	0.000	1	59.9602	0.368	9	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H){1|C<2>,1|H<1>,2|C<3>,2|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO){1|N<3>,1|O<2>,2|H<1>}	60.2627	0.214	2	60.2627	0.046	2	60.2627	0.046	2	59.9602	0.368	9	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[5,6]C[5]C[6]O[6])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[5,6]C[5]C[6]O[6])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<3>,1|C<4>,6|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|C<4>,1|O<2>,2|H<1>}	60.1957	0.163	2	60.1957	0.026	2	60.1957	0.026	2	59.9602	0.368	9	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:2:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	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](C[3,5]C[3,5]C[5,5]O)(C[3,5]C[3,5]C[5]H)(H)2	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)	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>}	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>}	59.9221	0.029	2	59.9221	0.001	2	59.9221	0.001	2	59.9221	0.001	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:2:	4:4:4:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]2O)(H)2	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)	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>}	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>}	59.7144	0.052	2	59.7144	0.003	2	59.7144	0.003	2	59.7144	0.003	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H)	C[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|O<2>,3|C<3>,5|H<1>}	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H){1|C<4>,1|H<1>,3|C<3>}	61.0992	0.000	1	61.0992	0.000	1	61.0992	0.000	1	61.0992	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|C<4>,3|C<3>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H){1|C<4>,1|H<1>,3|C<3>}	60.9197	0.000	1	60.9197	0.000	1	60.9197	0.000	1	60.6869	0.171	7	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[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[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>}	61.1127	0.000	1	61.1127	0.000	1	60.7128	0.177	4	60.6869	0.171	7	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[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[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>}	60.5907	0.000	1	60.5907	0.000	1	60.7128	0.177	4	60.6869	0.171	7	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[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[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>}	60.9721	0.000	1	60.9721	0.000	1	60.7128	0.177	4	60.6869	0.171	7	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[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[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>}	60.1758	0.000	1	60.1758	0.000	1	60.7128	0.177	4	60.6869	0.171	7	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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[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[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>}	60.9566	0.000	1	60.9566	0.000	1	60.9566	0.000	1	60.6869	0.171	7	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:N-3:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(NOO)	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{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]HH)(NOO){2|H<1>,4|C<3>}	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|H<1>,3|C<3>}	60.0805	0.000	1	60.0805	0.000	1	60.0805	0.000	1	60.6869	0.171	7	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(SC[6a]OO)	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H)	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2{1|H<1>,2|C<4>}	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H){1|C<4>,1|O<2>,2|H<1>}	60.6405	0.135	2	60.6405	0.018	2	60.5011	0.067	3	60.5011	0.067	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(SC[6a]OO)	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H)	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(SC[6a]OO){1|H<1>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H){1|N<3>,1|O<2>,2|H<1>}	60.2222	0.000	1	60.2222	0.000	1	60.5011	0.067	3	60.5011	0.067	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:3:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	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|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO){1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H){4|H<1>}	60.6312	0.000	1	60.6312	0.000	1	60.6312	0.000	1	60.6312	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:3:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CH3)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]N)(SC[6a]OO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|N<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CH3){1|N<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]N)(SC[6a]OO){4|H<1>}	62.3489	0.000	1	62.3489	0.000	1	62.1159	0.109	2	61.8015	0.351	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:3:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CHHO)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CHHO){1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	61.8829	0.000	1	61.8829	0.000	1	62.1159	0.109	2	61.8015	0.351	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:3:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(CH3)	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|H<1>,3|C<3>}	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO){3|C<3>}	61.1726	0.000	1	61.1726	0.000	1	61.1726	0.000	1	61.8015	0.351	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(H)	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>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|C<3>,1|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(H){2|C<3>,4|H<1>}	60.0211	0.000	1	60.0211	0.000	1	60.0211	0.000	1	60.0205	0.022	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]HH)(CCCH)	C[3,5](C[5,6]C[5,6]O[6]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]HH)(CCCH){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[5,6]C[5,6]O[6]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<3>,1|C<4>,3|H<1>}	59.8961	0.070	2	59.8961	0.005	2	59.8961	0.005	2	60.0205	0.022	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)(H)2	C[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]HH)(CH3)	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]HH)(CH3){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]HH)(H){2|C<3>,2|C<4>,2|H<1>}	60.1446	0.140	2	60.1446	0.020	2	60.1446	0.020	2	60.0205	0.022	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3](C[3,5]C[3,5]2C[5])(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	C[3](C[3,5]C[3,5]2C[5])(C[3,5]C[3,5]C[5]C)(H)2{1|N<3>,3|C<4>,4|H<1>}	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH){1|N<3>,1|S<4>,2|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|S<4>,2|H<1>,3|C<4>}	60.4235	0.104	2	60.4235	0.011	2	60.4235	0.011	2	60.2295	0.054	4	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3](C[3,5]C[3,5]C[5]C)2(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[5]HH)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	C[3](C[3,5]C[3,5]C[5]C)2(H)2{1|N<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[5]HH){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|S<4>,2|H<1>}	60.0356	0.000	2	60.0356	0.000	2	60.0356	0.000	2	60.2295	0.054	4	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	3:4:4:1:	4:4:3:1:	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[3,5]-4:C[3]-4:C[5]-3:H-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[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[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[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>}	58.9661	0.000	1	58.9661	0.000	1	58.9661	0.000	1	58.9661	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	3:4:4:3:	4:4:3:2:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[5]-3:S[5]-2:	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)	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)	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){1|N<2>,1|N<3>,2|H<1>,2|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>}	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>}	62.8749	0.000	1	62.8749	0.000	1	62.8749	0.000	1	62.8749	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	3:4:4:3:	4:4:4:3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3,5]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[5]-4:C[5]-3:	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(C[6a]C[6a]2)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]N[5]O)	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]HH)(C[5]C[5]O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(C[6a]C[6a]2)(H){1|Br<1>,2|N<3>,2|O<1>,3|H<1>,5|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]N[5]O){1|N<3>,1|O<1>,4|H<1>,5|C<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]HH)(C[5]C[5]O){1|N<3>,2|O<1>,5|C<3>}	62.6687	0.000	1	62.6687	0.000	1	62.6687	0.000	1	62.6687	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:3:4:3:	4:3:4:3:	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[3,5]-4:C[5,6a]-3:C[3]-4:C[5]-3:	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[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[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[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>}	63.9867	0.000	1	63.9867	0.000	1	63.9867	0.000	1	63.9867	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:2:1:	4:4:3:1:	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[3,5]-4:C[3]-4:C[5]-3:H-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[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	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[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>}	58.3583	0.000	1	58.3583	0.000	1	58.3583	0.000	1	58.3583	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:3:1:	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:H-1:	C[3,5]-4:C[3]-4:N[5]-3:H-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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]C)(H)	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[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>}	58.4540	0.000	1	58.4540	0.000	1	58.4540	0.000	1	58.0575	0.314	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:3:1:	4:4:3:1:	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[3,5]-4:C[3]-4:C[5]-3:H-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[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	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[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>}	57.6611	0.000	1	57.6611	0.000	1	57.6611	0.000	1	58.0575	0.314	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:3:1:	4:4:4:1:	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[3,5]-4:C[3]-4:C[5]-4:H-1:	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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CC)(H)	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[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>}	59.3509	0.000	1	59.3509	0.000	1	59.3509	0.000	1	59.3509	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:3:3:	4:4:3:3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:C[5]-3:	C[3]-4:C[3,5]-4:C[5]-3:C[5]-3:	C[3](C[3,5]C[3,5]C[5]2)2(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2	C[3](C[3,5]C[3,5]C[5]2)2(C[6a]C[6a]2)(H){2|H<1>,4|O<1>,6|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2{2|O<1>,6|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(C[5]C[5,6a]O)2{2|O<1>,6|C<3>}	62.9612	0.000	1	62.9612	0.000	1	62.9612	0.000	1	62.9612	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:3:3:	4:4:3:4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[6a]-3:C[5]-3:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[6a]C[6a]2)(C[5]N[5]O)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(CH3)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(C[6a]C[6a]2)(H){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,4|C<3>}	60.4639	0.088	2	60.4639	0.008	2	60.4639	0.008	2	60.4639	0.008	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	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[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>}	60.4533	0.000	1	60.4533	0.000	1	59.9650	0.477	2	59.8753	0.548	8	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	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[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>}	59.4766	0.000	1	59.4766	0.000	1	59.9650	0.477	2	59.8753	0.548	8	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	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[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>}	60.1604	0.000	2	60.1604	0.000	2	60.1604	0.000	2	59.8753	0.548	8	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-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](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[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[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[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>}	60.5538	0.074	2	60.5538	0.005	2	60.5538	0.005	2	59.8753	0.548	8	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:N-3:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(NOO)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]N)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,4|H<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)(NOO){2|C<3>,2|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]N)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	58.8219	0.188	2	58.8219	0.035	2	58.8219	0.035	2	59.8753	0.548	8	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:3:4:	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[3,5]-4:C[3]-4:C[5]-3:H-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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	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[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>}	58.6506	0.000	1	58.6506	0.000	1	58.6506	0.000	1	59.4185	1.179	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:3:4:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[6a]C[6a]2)(C[5]N[5]HH)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[6a]C[6a]2)(C[5]N[5]HH){1|O<1>,2|H<1>,5|C<3>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H){2|H<1>,5|C<3>}	60.1865	0.000	1	60.1865	0.000	1	60.1865	0.000	1	59.4185	1.179	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:3:4:	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[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	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[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>}	59.3861	0.000	1	59.3861	0.000	1	59.3861	0.000	1	59.3861	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:2:1:	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[3,5]-4:C[3]-4:O[5]-2:H-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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H)	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[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>}	57.7657	0.000	1	57.7657	0.000	1	57.7657	0.000	1	57.7657	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:3:1:	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[3,5]-4:C[3]-4:N[5]-3:H-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[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[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[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>}	58.4874	0.294	2	58.4874	0.086	2	58.4874	0.086	2	59.2214	0.230	9	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(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)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<3>,4|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)(H){1|C<4>,1|O<1>,2|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	59.5224	0.000	1	59.5887	0.009	2	59.4183	0.073	6	59.2214	0.230	9	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(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)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<3>,4|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)(H){1|O<1>,1|O<2>,2|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|O<2>,2|C<3>,2|H<1>}	59.6549	0.000	1	59.5887	0.009	2	59.4183	0.073	6	59.2214	0.230	9	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(H){2|C<3>,2|H<1>}	59.3331	0.300	4	59.3331	0.090	4	59.4183	0.073	6	59.2214	0.230	9	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[5,6]-4:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|C<1>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H){1|C<1>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H){2|C<3>,2|C<4>,2|H<1>}	59.5076	0.000	1	59.5076	0.000	1	59.5076	0.000	1	59.2214	0.230	9	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:3:2:	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[3,5]-4:C[3]-4:C[5]-3:C-2:	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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CN)	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[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>}	59.4117	0.000	1	59.4117	0.000	1	59.4117	0.000	1	59.4117	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:3:3:	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[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	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[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[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[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>}	59.7124	0.000	1	59.7124	0.000	1	59.7124	0.000	1	59.6106	0.008	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:3:3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-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)	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[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){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	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[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>}	59.5598	0.020	2	59.5598	0.000	2	59.5598	0.000	2	59.6106	0.008	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:4:1:	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[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CN)(H)	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[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>}	58.7070	0.000	1	58.7070	0.000	1	58.7070	0.000	1	58.8034	0.160	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]CC)(H)	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[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>}	58.4604	0.000	1	58.4604	0.000	1	58.4604	0.000	1	58.8034	0.160	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(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)(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)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,6|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)(H){1|C<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]H)(C[5]N[5]HH)(H){1|C<4>,2|C<3>,2|H<1>}	59.2429	0.000	1	59.2429	0.000	1	59.2429	0.000	1	58.8034	0.160	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:2:	4:4:4:1:	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[3,5]-4:C[3]-4:C[5]-4:H-1:	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[3,5](C[3,5]C[3]C[5]O)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	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[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>}	58.3065	0.000	1	58.3065	0.000	1	58.3065	0.000	1	58.3065	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:3:4:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,6a]-3:C[3]-4:H-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[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[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[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>}	59.1238	0.000	1	59.1238	0.000	1	59.1238	0.000	1	59.1238	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-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](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[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[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[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>}	60.7142	0.890	2	60.7142	0.792	2	60.7142	0.792	2	60.7142	0.792	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:3:3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3]-4:C[5]-3:C[6a]-3:	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,5]C[5,6a]2N[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,9|C<3>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,5]C[5,6a]2N[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){10|C<3>,1|N<2>,2|H<1>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5])(C[6a]C[6a]2){10|C<3>,2|H<1>}	59.5482	0.236	2	59.5482	0.056	2	59.5482	0.056	2	59.5482	0.056	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:3:4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[5,5]C[5,6a]C[5]N[5])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)(C[5]N[5]HH)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H){1|N<4>,4|H<1>,8|C<3>}	C[3,5](C[5,5]C[5,6a]C[5]N[5])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,5|H<1>,8|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)(C[5]N[5]HH){1|C<4>,3|H<1>,8|C<3>}	59.6515	0.000	1	59.6515	0.000	1	59.6515	0.000	1	59.6515	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-4: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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(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[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>}	59.0010	0.000	1	59.0010	0.000	1	58.9669	0.002	2	59.5071	0.552	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:C[3]-4:C[5]-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)	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[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[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>}	58.9329	0.000	1	58.9329	0.000	1	58.9669	0.002	2	59.5071	0.552	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:4:1:	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[3,5]-4:C[3]-4:C[5]-4: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[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(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[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>}	59.2525	0.000	1	59.2525	0.000	1	59.2525	0.000	1	59.5071	0.552	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-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](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[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[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[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>}	60.7513	0.000	1	60.7513	0.000	1	60.1745	0.665	2	59.5071	0.552	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-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](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[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[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[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>}	59.5977	0.000	1	59.5977	0.000	1	60.1745	0.665	2	59.5071	0.552	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:4:3:	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[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	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[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[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[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>}	60.1611	0.000	1	60.1611	0.000	1	60.1611	0.000	1	59.7758	0.120	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:4:3:	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[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	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[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[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[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>}	59.2653	0.000	1	59.2653	0.000	1	59.2653	0.000	1	59.7758	0.120	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:4:3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	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]C[6a]H)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,3|H<1>,8|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){2|C<4>,2|O<1>,3|H<1>,8|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]C[6a]H)(C[6a]C[6a]2){2|C<4>,4|H<1>,8|C<3>}	59.8497	0.000	1	59.8497	0.000	1	59.8497	0.000	1	59.7758	0.120	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:4:3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(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]C[6a]H)(C[6a]C[6a]2)	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]C[6a]H)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,3|H<1>,8|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]C[6a]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,2|C<4>,3|H<1>,8|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]C[6a]H)(C[6a]C[6a]2){2|C<4>,4|H<1>,8|C<3>}	59.6204	0.000	1	59.8013	0.065	2	59.8013	0.065	2	59.7758	0.120	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:4:3:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(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]C[6a]H)(C[6a]C[6a]2)	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]C[6a]H)(C[6a]C[6a]2)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|N<3>,2|C<4>,3|H<1>,7|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]C[6a]H)(C[6a]C[6a]2){1|N<3>,1|O<2>,2|C<4>,4|H<1>,8|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]C[6a]H)(C[6a]C[6a]2){3|C<4>,4|H<1>,7|C<3>}	59.9823	0.000	1	59.8013	0.065	2	59.8013	0.065	2	59.7758	0.120	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:3:	4:4:4:4:	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[3,5]-4:C[5,5]-4:C[3]-4:C-4:	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[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[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[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>}	59.1895	0.000	1	59.1895	0.000	1	59.1895	0.000	1	59.1895	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|S<4>,3|H<1>}	59.3339	0.000	1	59.3339	0.000	1	59.5363	0.025	6	59.5774	0.033	7	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|S<4>,3|H<1>}	59.4033	0.000	1	59.4033	0.000	1	59.5363	0.025	6	59.5774	0.033	7	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	59.6932	0.120	2	59.6201	0.014	4	59.5363	0.025	6	59.5774	0.033	7	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,3|C<3>,5|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	59.4979	0.000	1	59.6201	0.014	4	59.5363	0.025	6	59.5774	0.033	7	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,4|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	59.5961	0.000	1	59.6201	0.014	4	59.5363	0.025	6	59.5774	0.033	7	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:N-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HN)(C[5]S[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H){1|C<3>,1|S<2>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO){1|C<3>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HN)(C[5]S[5]HH)(H){1|C<3>,1|H<1>}	59.8242	0.000	1	59.8242	0.000	1	59.8242	0.000	1	59.5774	0.033	7	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:2:	3:4:4:1:	4:4:4:2:	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[3,5]-4:C[5]-4:C[3]-4:C-2:	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[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[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[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>}	59.5337	0.000	1	59.5337	0.000	1	59.5337	0.000	1	59.5337	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:2:	3:4:4:4:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C[5,6a]-3:C[3,5]-4:C[3]-4:C-4:	C[3,5]-4:C[3]-4:N[5]-3:H-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[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[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[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>}	56.8437	0.000	1	56.8437	0.000	1	56.8437	0.000	1	56.8437	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:3:	3:4:4:1:	4:4:2:1:	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[3,5]-4:C[3]-4:O[5]-2:H-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[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[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[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>}	58.1452	0.000	1	58.1452	0.000	1	58.1452	0.000	1	58.1452	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:3:	4:4:2:4:	4:4:4:1:	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[3,5]-4:C[3]-4:C[3,5]-4:H-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[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[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[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>}	58.1656	0.188	2	58.1656	0.035	2	58.1656	0.035	2	58.1656	0.035	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:3:	4:4:3:1:	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]-3:H-1:	C[3]-4:C[3,5]-4:O[5]-2:H-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[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H)	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[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>}	57.9694	0.000	1	57.9694	0.000	1	57.9694	0.000	1	57.9694	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:3:	4:4:4:1:	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:H-1:	C[3]-4:C[3,5]-4:O[5]-2:H-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[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H)	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[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>}	57.1398	0.000	1	57.1398	0.000	1	57.1398	0.000	1	57.1398	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:3:	4:4:4:1:	4:4:3:4:	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[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	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[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[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[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>}	58.9432	0.000	1	58.9432	0.000	1	58.9432	0.000	1	58.9432	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:3:	4:4:4:1:	4:4:4:1:	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[3,5]-4:C[3]-4:C[5]-4:H-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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	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[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>}	58.8225	0.000	1	58.8225	0.000	1	58.8225	0.000	1	58.8527	0.040	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:3:	4:4:4:1:	4:4:4:1:	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:C[3,5]-4:C[5]-4:H-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[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[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[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>}	58.8678	0.282	2	58.8678	0.079	2	58.8678	0.079	2	58.8527	0.040	3	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:3:	4:4:4:4:	4:4:4:1:	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:C[3,5]-4:C[5]-4: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)(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[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[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[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>}	58.0923	0.068	2	58.0923	0.005	2	58.0923	0.005	2	58.0923	0.005	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:3:4:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CH3)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CH3){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	59.2105	0.604	2	59.2105	0.364	2	59.2105	0.364	2	59.2105	0.364	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	3:4:4:1:	4:4:3:1:	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[3,5]-4:C[3]-4:C[5]-3:H-1:	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)	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)	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>}	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>}	59.0332	0.000	1	59.0332	0.000	1	59.0332	0.000	1	59.0332	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	3:4:4:1:	4:4:4:1:	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[3,5]-4:C[5]-4:C[3]-4:H-1:	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)	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)	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>}	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>}	58.9953	0.000	1	58.9953	0.000	1	58.9953	0.000	1	58.9953	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	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[3,5]-4:C[5]-4:C[3]-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)	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)	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>}	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>}	59.4860	0.000	1	59.4860	0.000	1	59.4860	0.000	1	59.4860	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-4:H-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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(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[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	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[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>}	60.2876	0.000	1	60.2876	0.000	1	60.2876	0.000	1	60.2876	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	4:4:3:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(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]O[5]HH)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]O[5]HO)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(H){2|C<3>,2|O<2>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)(C[5]O[5]HH){1|O<2>,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]O[5]HO)(H){2|C<3>,2|H<1>}	60.4756	0.000	1	60.4756	0.000	1	60.4756	0.000	1	60.4756	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(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[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){2|C<3>,2|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[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>}	61.2301	0.000	1	61.2301	0.000	1	61.2301	0.000	1	61.2301	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(CH3)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	60.7989	0.790	4	60.7989	0.623	4	60.7989	0.623	4	60.6209	0.626	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H)	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H){1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	59.9092	0.000	1	59.9092	0.000	1	59.9092	0.000	1	60.6209	0.626	5	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:3:	4:4:3:2:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3]-4:C[6a]-3:O[5]-2:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[6a]O[5])(CH3)(H)	C[3,5](C[3,5]C[6a]C[3]O[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(O[5]N[5])	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[6a]O[5])(CH3)(H){1|H<1>,1|N<3>,5|C<3>}	C[3,5](C[3,5]C[6a]C[3]O[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2){1|C<4>,2|H<1>,6|C<3>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(O[5]N[5]){1|C<4>,3|H<1>,5|C<3>}	59.5160	0.000	1	59.5160	0.000	1	59.5160	0.000	1	59.5160	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-4:H-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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H)	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[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[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>}	60.1944	0.000	1	60.1944	0.000	1	60.1944	0.000	1	60.1390	0.006	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[3,5]HH)(C[6a]C[6a]2)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H){2|C<4>,2|H<1>,3|C<3>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[3,5]HH)(C[6a]C[6a]2){2|C<4>,2|H<1>,3|C<3>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H){4|C<3>,5|H<1>}	60.0836	0.000	1	60.0836	0.000	1	60.0836	0.000	1	60.1390	0.006	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H)	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH)	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H)	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH){1|C<3>,1|O<2>,3|H<1>}	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H){1|C<3>,1|C<4>,1|H<1>}	60.5873	0.009	2	60.5873	0.000	2	60.5873	0.000	2	60.5873	0.000	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(CH3)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	59.7248	0.159	2	59.7248	0.025	2	59.8189	0.022	4	59.8189	0.022	4	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CO)(CH3)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CO)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,2|C<3>,3|O<2>}	59.9129	0.082	2	59.9129	0.007	2	59.8189	0.022	4	59.8189	0.022	4	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:4:4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:C[3]-4:N[5]-4:C-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]N[5]C)(CH3)(H)	C[3,5](C[3,5]C[3]N[5]C)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(CH3)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(N[5]C[5]CH)(CH3)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]N[5]C)(CH3)(H){1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]N[5]C)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(N[5]C[5]CH)(CH3){1|C<3>,3|H<1>}	59.7903	0.000	1	59.7903	0.000	1	59.7903	0.000	1	59.7903	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:3:	3:4:4:3:	4:4:3:3:	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[3,5]-4:C[3]-4:C[5]-3:C[5]-3:	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(CF3)(COO)	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[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[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[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>}	62.7812	0.000	1	62.7812	0.000	1	62.7812	0.000	1	62.7812	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:3:	4:4:4:4:	4:4:4:1:	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[3,5]-4:C[3]-4:C[5]-4:H-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[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[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[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>}	60.0738	0.713	2	60.0738	0.509	2	60.0738	0.509	2	60.0738	0.509	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:4:	4:4:3:3:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	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](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2	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[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[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>}	58.9950	0.000	1	58.9950	0.000	1	58.9950	0.000	1	58.9950	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2{1|C<3>,1|O<1>,2|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|C<3>,2|C<4>}	60.7265	0.000	1	60.4978	0.105	2	60.4978	0.105	2	60.4978	0.105	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2{1|O<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H){1|O<1>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	60.2691	0.000	1	60.4978	0.105	2	60.4978	0.105	2	60.4978	0.105	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:3:4:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:P-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]P)(CH3)2	C[3,5](C[3,5]C[3]C[5]P)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(PC[6a]2O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]P)(CH3)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]P)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(PC[6a]2O){4|H<1>}	60.6107	0.000	1	60.6107	0.000	1	60.6107	0.000	1	60.2030	0.332	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:3:4:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(CH3)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(SC[6a]OO)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(CH3)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	59.7953	0.000	1	59.7953	0.000	1	59.7953	0.000	1	60.2030	0.332	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(CCHH)(CH3)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CCHH)(CH3){1|C<4>,2|H<1>,2|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	59.7319	0.000	1	59.7319	0.000	1	60.0817	0.245	2	60.0817	0.245	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]H)2(CH3)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[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HN)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CH3)2{1|C<4>,1|N<3>,3|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){1|N<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HN)(H){4|H<1>}	60.4315	0.000	1	60.4315	0.000	1	60.0817	0.245	2	60.0817	0.245	2	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,5]	4:4:4:4:	4:4:4:2:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:C[3]-4:C[5]-4:C-2:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]N[5]HH)(CC)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2{1|N<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]N[5]HH)(CC){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	60.0911	0.000	1	60.0911	0.000	1	60.0911	0.000	1	60.0911	0.000	1	60.1238	1.192	217	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3,6]	4:4:3:1:	3:4:4:3:	4:4:3:3:	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[3,5]-4:C[3]-4:C[6]-3:C[6]-3:	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[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[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[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>}	64.3417	0.000	1	64.3417	0.000	1	64.3417	0.000	1	64.3417	0.000	1	64.3417	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]HH)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2{4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]HH)2{2|C<3>,2|H<1>,2|N<2>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2{4|C<3>}	60.7675	0.028	2	60.7505	0.050	11	60.7505	0.050	11	60.7505	0.050	11	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]HH)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2{4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]HH)2{2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2{4|C<3>}	60.7467	0.250	9	60.7505	0.050	11	60.7505	0.050	11	60.7505	0.050	11	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:3:4:4:	4:4:4:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2{4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH){2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H){4|C<3>}	61.0882	0.000	1	61.0882	0.000	1	61.0085	0.013	2	61.0085	0.013	2	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:3:4:4:	4:4:4:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2{4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH){2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H){4|C<3>}	60.9289	0.000	1	60.9289	0.000	1	61.0085	0.013	2	61.0085	0.013	2	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:4:3:4:	4:4:3:1:	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[3,5]-4:C[3]-4:C[6a]-3:H-1:	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)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H)	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>}	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>}	61.1410	0.071	2	61.1410	0.005	2	61.1410	0.005	2	61.1410	0.005	2	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[6a,6a]C[5,6a])(C[3]C[3]HH)2(C[5]C[5]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,3|C<3>}	C[3,5](C[5,6a]C[6a,6a]C[5,6a])(C[3]C[3]HH)2(C[5]C[5]H){1|C<4>,3|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,3|C<3>}	61.1333	0.480	2	61.1333	0.231	2	61.1333	0.231	2	61.1333	0.231	2	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:4:4:3:	4:4:3:1:	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[3,5]-4:C[3]-4:C[6a]-3:H-1:	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)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H)	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>}	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>}	60.4510	0.000	1	60.4510	0.000	1	60.4510	0.000	1	61.7715	0.617	11	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	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[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{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[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>}	62.4568	0.216	3	62.4568	0.047	3	61.9753	0.316	6	61.7715	0.617	11	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	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[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{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[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>}	61.2409	0.000	1	61.4938	0.049	3	61.9753	0.316	6	61.7715	0.617	11	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	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[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{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[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>}	61.6203	0.036	2	61.4938	0.049	3	61.9753	0.316	6	61.7715	0.617	11	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]N)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2{1|N<2>,1|N<3>,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]HH)(C[5]N[5]N){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	63.1809	0.000	1	63.1809	0.000	1	61.7959	0.865	4	61.7715	0.617	11	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)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]HH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	61.3343	0.137	3	61.3343	0.019	3	61.7959	0.865	4	61.7715	0.617	11	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:4:4:3:	4:4:3:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2	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[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{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[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>}	63.0880	0.000	1	63.4842	0.314	2	63.4842	0.314	2	63.4842	0.314	2	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:4:4:3:	4:4:3:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2	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[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{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[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>}	63.8804	0.000	1	63.4842	0.314	2	63.4842	0.314	2	63.4842	0.314	2	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	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](C[3,5]C[3,5]C[4,5]C[3])(C[3]C[3,5]HH)(H)2	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[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[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>}	60.0740	0.698	4	60.0740	0.488	4	60.0740	0.488	4	60.0740	0.488	4	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	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])	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2	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>}	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>}	62.4183	0.000	1	63.0063	0.802	3	63.0063	0.802	3	59.9733	2.234	22	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	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])	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2	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>}	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>}	63.3003	1.042	2	63.0063	0.802	3	63.0063	0.802	3	59.9733	2.234	22	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	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[3,5]-4:C[3]-4:H-1:H-1:	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])	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]FF)(H)2	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>}	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>}	62.5098	0.000	1	62.5098	0.000	1	62.5098	0.000	1	59.9733	2.234	22	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3]2C[5])(C[3]C[3]HH)2(O[5]C[5])	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|C<3>,3|C<4>}	C[3,5](C[3,5]C[3]2C[5])(C[3]C[3]HH)2(O[5]C[5]){1|C<3>,1|O<1>,5|H<1>}	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|C<3>,3|C<4>}	59.3363	0.686	2	59.3363	0.471	2	59.2770	0.241	6	59.9733	2.234	22	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3]2O[5])(C[3]C[3]HH)2(O[5]C[5,6])	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|O<2>,3|C<4>}	C[3,5](C[3,5]C[3]2O[5])(C[3]C[3]HH)2(O[5]C[5,6]){1|C<3>,1|N<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|O<2>,3|C<4>}	59.2473	0.491	4	59.2473	0.241	4	59.2770	0.241	6	59.9733	2.234	22	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5])	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{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>}	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>}	59.6505	0.000	1	59.0103	0.482	3	59.0103	0.482	3	59.9733	2.234	22	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5])	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{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>}	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>}	58.6903	0.592	2	59.0103	0.482	3	59.0103	0.482	3	59.9733	2.234	22	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]FF)(H)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])	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{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>}	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>}	58.9084	0.000	1	58.9084	0.000	1	58.9084	0.000	1	59.9733	2.234	22	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6]C[5,5,6]C[6]H)(C[3]C[3]HH)2(O[5]N[5,5])	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C[3,5](C[5,6]C[5,5,6]C[6]H)(C[3]C[3]HH)2(O[5]N[5,5]){1|O<2>,2|C<4>,3|H<1>}	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	59.5352	0.329	8	59.5352	0.108	8	59.5352	0.108	8	59.9733	2.234	22	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:2:	4:4:2:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3,5]-4:C[3]-4:O-2:H-1:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HO)(H)2	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])	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{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>}	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>}	59.5396	0.120	2	59.5396	0.014	2	59.5396	0.014	2	59.5396	0.014	2	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[5]-4:N[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(Cl)2	C[3,5](C[3]C[3]Cl2)(C[3]C[3]HH)(C[5]N[5]HH)(N[5]C[5]C)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]Cl2)(H)2	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(Cl)2{1|N<3>,2|C<3>,2|H<1>}	C[3,5](C[3]C[3]Cl2)(C[3]C[3]HH)(C[5]N[5]HH)(N[5]C[5]C){1|C<3>,1|O<1>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]Cl2)(H)2{1|N<3>,2|C<3>,2|H<1>}	60.3220	0.000	1	60.3220	0.000	1	60.3220	0.000	1	60.8197	1.643	8	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H){2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	60.2191	0.403	2	60.2191	0.163	2	60.2191	0.163	2	60.8197	1.643	8	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:N[5]-3:	C[3,5]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]Cl2)(H)2	C[3,5](C[3]C[3]Cl2)(C[3]C[3]HH)(C[5]N[5]HH)(N[5]C[5]C)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(Cl)2	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]Cl2)(H)2{1|N<3>,2|C<3>,2|H<1>}	C[3,5](C[3]C[3]Cl2)(C[3]C[3]HH)(C[5]N[5]HH)(N[5]C[5]C){1|C<3>,1|O<1>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(Cl)2{1|N<3>,2|C<3>,2|H<1>}	63.8381	0.000	1	63.8381	0.000	1	63.8381	0.000	1	60.8197	1.643	8	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3]C[3]HH)2(C[5]C[5]H)	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3]C[3]HH)2(C[5]C[5]H){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	60.5059	0.287	2	60.5059	0.083	2	60.5059	0.083	2	60.8197	1.643	8	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[6a]2O[5])(C[3]C[3]HH)2(C[5]C[5]C)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<2>,4|C<3>}	C[3,5](C[5]C[6a]2O[5])(C[3]C[3]HH)2(C[5]C[5]C){1|C<4>,4|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<2>,4|C<3>}	60.4740	0.862	2	60.4740	0.743	2	60.4740	0.743	2	60.8197	1.643	8	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	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[3,5]-4:C[3]-4:H-1:H-1:	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)	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]FF)(H)2	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>}	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>}	63.2399	0.000	1	63.2399	0.000	1	63.2399	0.000	1	60.3092	1.238	12	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3]2O[5])(C[5]C[6a]C[5]H)(C[3]C[3]HH)2	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[3,5](C[3,5]C[3]2O[5])(C[5]C[6a]C[5]H)(C[3]C[3]HH)2{1|O<1>,2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	59.8869	0.848	2	59.8869	0.719	2	59.8869	0.719	2	60.3092	1.238	12	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:P[5]-4:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)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[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)2{1|W<6>,2|C<4>,3|C<3>}	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[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)2{1|W<6>,2|C<4>,3|C<3>}	60.5099	0.228	4	60.5099	0.052	4	60.5099	0.052	4	60.3092	1.238	12	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[4,5]-4:C[3]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]FF)(H)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)	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{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>}	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>}	58.5803	0.000	1	58.5803	0.000	1	58.5803	0.000	1	60.3092	1.238	12	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[4,5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[4,5]C[4]2O[5])(C[5]C[6a]C[5]O)(C[3]C[3]HH)2	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{2|C<3>,2|C<4>,2|O<2>}	C[3,5](C[4,5]C[4]2O[5])(C[5]C[6a]C[5]O)(C[3]C[3]HH)2{1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{2|C<3>,2|C<4>,2|O<2>}	60.0155	0.474	2	60.0155	0.224	2	60.0155	0.224	2	60.3092	1.238	12	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,5]-4:C[3]-4:C[3]-4:C[5]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,5]C[5,5]C[5]H)(C[3]C[3]HH)2(C[5]C[5]HH)	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	C[3,5](C[5,5]C[5,5]C[5]H)(C[3]C[3]HH)2(C[5]C[5]HH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	60.0232	0.293	2	60.0232	0.086	2	60.0232	0.086	2	60.3092	1.238	12	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,5]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3,5]-4:C[3]-4:C-4:C-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(Cl)2	C[3,5](C[3]C[3]Cl2)(C[3]C[3]CC)(C[5]C[5]CH)(C[5]C[5]HH)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]Cl2)(CCHH)(CH3)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	C[3,5](C[3]C[3]Cl2)(C[3]C[3]CC)(C[5]C[5]CH)(C[5]C[5]HH){1|C<3>,1|O<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	61.0083	0.000	1	61.0083	0.000	1	61.0083	0.000	1	61.0083	0.000	1	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:2:1:	4:4:4:2:	4:4:1:1:	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[3,5]-4:C[3]-4:H-1:H-1:	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])	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HO)(H)2	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>}	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>}	60.3265	0.144	2	60.3265	0.021	2	60.3265	0.021	2	60.3265	0.021	2	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:2:2:	3:3:4:4:	4:4:2:2:	C[3,5]-4:C[3]-4:C-2:C-2:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:O-2:O-2:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]OO)(CN)2	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CC)(C[3]C[3]OO)	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{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>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CC)(OC)2{4|C<3>}	56.6297	0.157	2	56.6297	0.025	2	56.6297	0.025	2	60.1848	16.895	4	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:2:2:	3:3:4:4:	4:4:2:2:	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[3,5]-4:C[3]-4:C-2:C-2:	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)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]OO)(CN)2	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>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]OO)(CN)2{4|C<3>}	63.7399	0.323	2	63.7399	0.104	2	63.7399	0.104	2	60.1848	16.895	4	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:3:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:C[3]-4:	C[3,5]-4:C[3]-4:Br-1:Br-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H)	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)	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){1|O<1>,2|H<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>}	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>}	60.8848	0.063	2	60.8848	0.004	2	60.8848	0.004	2	60.8848	0.004	2	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:1:1:	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[3,5]-4:C[3]-4:H-1: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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	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[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>}	59.5137	0.106	3	59.5137	0.011	3	59.9865	0.279	6	60.2372	0.456	12	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:1:1:	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[3,5]-4:C[3]-4:H-1:H-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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	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[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>}	60.5557	0.000	1	60.4592	0.015	3	59.9865	0.279	6	60.2372	0.456	12	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:1:1:	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[3,5]-4:C[3]-4:H-1:H-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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	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[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>}	60.4110	0.128	2	60.4592	0.015	3	59.9865	0.279	6	60.2372	0.456	12	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:Br-1:Br-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H)	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)	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){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]H)(C[3]C[3]Br2)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	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>}	61.6233	0.000	1	61.6233	0.000	1	61.6233	0.000	1	60.2372	0.456	12	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]N)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<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]HH)(C[5]N[5]N){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2{1|N<2>,1|N<3>,4|C<3>}	59.3301	0.000	1	59.3301	0.000	1	60.2608	0.329	5	60.2372	0.456	12	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|Cl<1>,1|H<1>,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]HH)(C[5]N[5]O){1|H<1>,5|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2{1|N<3>,1|O<1>,4|C<3>}	60.1597	0.000	1	60.4934	0.078	4	60.2608	0.329	5	60.2372	0.456	12	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(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]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2{1|N<3>,1|O<1>,4|C<3>}	60.6047	0.207	3	60.4934	0.078	4	60.2608	0.329	5	60.2372	0.456	12	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:3:1:	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[3,5]-4:C[3]-4:C[6a]-3:H-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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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[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>}	61.8486	0.061	2	61.8486	0.004	2	61.6777	0.089	3	61.3282	0.350	10	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:3:1:	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[3,5]-4:C[3]-4:C[6a]-3:H-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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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[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>}	61.3360	0.000	1	61.3360	0.000	1	61.6777	0.089	3	61.3282	0.350	10	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	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[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[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){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]H)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,5|C<3>}	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>}	61.8383	0.831	2	61.8383	0.690	2	61.1784	0.407	7	61.3282	0.350	10	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	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[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[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){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]H)(C[3]C[3]CH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	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>}	60.6688	0.245	2	60.9085	0.202	3	61.1784	0.407	7	61.3282	0.350	10	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	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[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[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){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]H)(C[3]C[3]CH)(C[5]N[5]O){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]H)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	61.3880	0.000	1	60.9085	0.202	3	61.1784	0.407	7	61.3282	0.350	10	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	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[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[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){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]H)(C[3]C[3]CH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	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>}	60.6694	0.000	1	60.9235	0.129	2	61.1784	0.407	7	61.3282	0.350	10	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	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[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[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){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]H)(C[3]C[3]CH)(C[5]N[5]O){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]H)(COO)(H){1|N<3>,1|O<1>,4|C<3>}	61.1776	0.000	1	60.9235	0.129	2	61.1784	0.407	7	61.3282	0.350	10	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:3:3:	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[3,5]-4:C[3]-4:C-3:C-3:	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[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){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[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>}	62.9625	0.292	2	62.9625	0.085	2	61.9517	3.107	3	61.4348	3.140	4	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:3:3:	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[3,5]-4:C[3]-4:C-3:C-3:	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[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){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[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>}	59.9302	0.000	1	59.9302	0.000	1	61.9517	3.107	3	61.4348	3.140	4	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:3:3:	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[3,5]-4: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]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[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){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[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>}	59.8842	0.000	1	59.8842	0.000	1	59.8842	0.000	1	61.4348	3.140	4	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:4:1:	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[3,5]-4:C[3]-4:C-4:H-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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CF3)(H)	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[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>}	60.4012	0.000	1	60.4012	0.000	1	60.4012	0.000	1	60.3153	0.180	3	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:4:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-4:H-1:	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[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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(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){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]H)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,1|S<4>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H){1|N<3>,1|O<1>,4|C<3>}	60.6905	0.000	1	60.2723	0.350	2	60.2723	0.350	2	60.3153	0.180	3	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	3:4:4:3:	4:4:4:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-4:H-1:	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[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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(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){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]H)(C[3]C[3]CH)(C[5]N[5]O){1|H<1>,5|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H){1|N<3>,1|O<1>,4|C<3>}	59.8541	0.000	1	60.2723	0.350	2	60.2723	0.350	2	60.3153	0.180	3	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	4:4:3:4:	4:4:2:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[5]-4:C[5]-3:C[3]-4:	C[3]-4:C[3,5]-4:C-2:H-1:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[3]C[3]CH)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|O<1>,4|C<3>,4|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[3]C[3]CH){4|C<3>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H){1|O<1>,2|H<1>,4|C<3>}	60.2881	0.000	1	60.2881	0.000	1	60.2881	0.000	1	60.2881	0.000	1	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:1:	4:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3]-4:C[3,5]-4:H-1:H-1:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]CH)(C[5]O[5]O)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]CH)(C[5]O[5]O){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	60.6565	0.000	1	60.6565	0.000	1	60.6565	0.000	1	60.6565	0.000	1	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:3:	3:4:4:3:	4:4:1:1:	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[3,5]-4:C[3]-4:H-1:H-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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2	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[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>}	58.4561	0.000	1	58.2208	0.111	2	58.2208	0.111	2	58.7730	0.970	3	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:3:	3:4:4:3:	4:4:1:1:	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[3,5]-4:C[3]-4:H-1:H-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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2	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[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>}	57.9855	0.000	1	58.2208	0.111	2	58.2208	0.111	2	58.7730	0.970	3	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:3:	3:4:4:3:	4:4:1:1:	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[3,5]-4:C[3]-4:H-1:H-1:	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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(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[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>}	59.8775	0.000	1	59.8775	0.000	1	59.8775	0.000	1	58.7730	0.970	3	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:3:	3:4:4:3:	4:4:3:1:	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[3,5]-4:C[3]-4:C-3:H-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[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){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[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>}	58.1068	0.141	2	58.1068	0.020	2	59.4646	5.541	3	59.8398	4.257	4	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:3:	3:4:4:3:	4:4:3:1:	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[3,5]-4:C[3]-4:C-3:H-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[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{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[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>}	62.1801	0.000	1	62.1801	0.000	1	59.4646	5.541	3	59.8398	4.257	4	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:3:	3:4:4:3:	4:4:3:1:	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[3,5]-4:C[3]-4:C-3:H-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[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){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[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>}	60.9653	0.000	1	60.9653	0.000	1	60.9653	0.000	1	59.8398	4.257	4	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:3:	3:4:4:3:	4:4:4:1:	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[3,5]-4:C[3]-4:C-4:H-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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CCCH)(H)	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[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>}	59.2932	0.000	1	59.2932	0.000	1	59.2932	0.000	1	59.2932	0.000	1	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:3:4:	3:4:4:3:	4:4:1:1:	C[3,5]-4:C[3]-4:C[6a]-3:C-4:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CFHH)	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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CFHH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	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|H<1>,1|S<4>,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>}	60.2960	0.000	1	60.2960	0.000	1	60.2960	0.000	1	60.2960	0.000	1	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:4:1:	3:3:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H){4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH){2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2{4|C<3>}	60.9417	0.000	1	60.9417	0.000	1	60.5674	0.280	2	60.5674	0.280	2	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:4:1:	3:3:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H){4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH){2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2{4|C<3>}	60.1932	0.000	1	60.1932	0.000	1	60.5674	0.280	2	60.5674	0.280	2	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:4:1:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CF3)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O)	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){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[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>}	61.0306	0.000	1	61.0306	0.000	1	61.0306	0.000	1	61.7848	1.138	2	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:4:1:	3:4:4:3:	4:4:3:1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H){1|N<3>,1|O<1>,4|C<3>}	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>,1|S<4>,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>}	62.5391	0.000	1	62.5391	0.000	1	62.5391	0.000	1	61.7848	1.138	2	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:4:1:	3:4:4:3:	4:4:3:3:	C[3,5]-4:C[3]-4:C-4:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CCCH)(H)	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[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){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[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>}	62.6846	0.000	1	62.6846	0.000	1	62.6846	0.000	1	62.6846	0.000	1	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,5]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,5]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3,5]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]Cl2)(CCHH)(CH3)	C[3,5](C[3]C[3]Cl2)(C[3]C[3]CC)(C[5]C[5]CH)(C[5]C[5]HH)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(Cl)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3,5](C[3]C[3]Cl2)(C[3]C[3]CC)(C[5]C[5]CH)(C[5]C[5]HH){1|C<3>,1|O<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	59.7680	0.000	1	59.7680	0.000	1	59.7680	0.000	1	59.7680	0.000	1	60.6067	1.860	133	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:1:1:	4:3:4:4:	4:4:4:4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-3:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|O<2>,5|H<1>,6|C<4>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){2|C<3>,4|C<4>,6|H<1>}	60.7616	0.000	1	60.7616	0.000	1	60.7616	0.000	1	60.7616	0.000	1	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(H)2	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	60.1446	0.235	3	60.1446	0.055	3	60.1446	0.055	3	60.0292	0.095	5	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[5,5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2{2|H<1>,4|C<4>}	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<3>,3|C<4>,3|H<1>}	59.8559	0.413	2	59.8559	0.171	2	59.8559	0.171	2	60.0292	0.095	5	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:1:1:	4:4:4:4:	4:3:4:4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-3:C[3]-4:C[6]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HO)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,1|O<2>,4|H<1>,5|C<4>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){1|O<2>,2|C<3>,4|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HO){6|C<4>,6|H<1>}	61.4926	0.000	1	61.4926	0.000	1	61.4926	0.000	1	61.4926	0.000	1	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:1:1:	4:4:4:4:	4:4:4:3:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-3:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,5|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]H){1|C<3>,4|C<4>,7|H<1>}	60.3186	0.000	1	60.3186	0.000	1	60.3186	0.000	1	61.1851	0.975	3	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:1:1:	4:4:4:4:	4:4:4:3:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)(H)2	C[3,6,6](C[3,6,6]C[3]C[6]2)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)(H)2{1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[3]C[6]2)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(C[6]C[6]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	60.9764	0.000	1	60.9764	0.000	1	60.9764	0.000	1	61.1851	0.975	3	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:1:1:	4:4:4:4:	4:4:4:3:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-3:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]O)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|O<1>,3|H<1>,7|C<4>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|O<1>,5|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]O){1|O<2>,4|H<1>,8|C<4>}	62.2603	0.000	1	62.2603	0.000	1	62.2603	0.000	1	61.1851	0.975	3	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){1|C<3>,5|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	61.1602	0.197	4	61.1602	0.039	4	61.1602	0.039	4	60.8391	0.129	19	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,5|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){1|C<3>,4|C<4>,7|H<1>}	60.7445	0.000	1	60.7801	0.126	13	60.7498	0.130	14	60.8391	0.129	19	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,5|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){6|C<4>,7|H<1>}	60.7848	0.000	1	60.7801	0.126	13	60.7498	0.130	14	60.8391	0.129	19	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){6|C<4>,7|H<1>}	60.7829	0.389	11	60.7801	0.126	13	60.7498	0.130	14	60.8391	0.129	19	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){6|C<4>,7|H<1>}	60.3563	0.000	1	60.3563	0.000	1	60.7498	0.130	14	60.8391	0.129	19	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	60.8057	0.000	1	60.8057	0.000	1	60.8057	0.000	1	60.8391	0.129	19	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:3:1:	4:4:4:1:	4:4:4:1:	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:	C[3,6,6]-4:C[3]-4:C[3x6]-4:H-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[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[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[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>}	58.4154	0.279	2	58.4154	0.078	2	58.4154	0.078	2	58.4154	0.078	2	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:3:1:	4:4:4:1:	4:4:4:4:	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[3,6,6]-4:C[4,6,6]-4:C[3]-4:C-4:	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[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[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[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>}	58.2066	0.259	4	58.2066	0.067	4	58.2066	0.067	4	58.5274	0.565	5	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:3:1:	4:4:4:1:	4:4:4:4:	C[3,6,6]-4:C[3,6,6]-4:C[6a]-3:H-1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:H-1:	C[3,6,6]-4:C[3]-4:C[4,6,6]-4:C-4:	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)(C[6a]C[5,6a]C[6a])(H)	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H)	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3)	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)(C[6a]C[5,6a]C[6a])(H){2|C<3>,4|C<4>,4|H<1>}	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3){2|C<3>,3|C<4>,4|H<1>}	59.8106	0.000	1	59.8106	0.000	1	59.8106	0.000	1	58.5274	0.565	5	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:3:2:	4:4:4:1:	4:4:4:1:	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[3x6]-4:C[3,6,6]-4:C[3]-4:H-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[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[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[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>}	58.0181	0.000	1	58.0181	0.000	1	58.0181	0.000	1	58.0181	0.000	1	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6,6]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,6,6]-4:C[3,6,6]-4:C-4:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CClHH)(H)	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H)	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CClHH)(H){2|H<1>,4|C<3>}	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H){2|H<1>,3|C<3>}	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H){2|H<1>,3|C<3>}	59.4950	0.000	1	59.4950	0.000	1	59.4950	0.000	1	59.4950	0.000	1	60.2337	1.226	38	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:C[6,6]-3:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2)	C[3,6](C[3,6,6]C[6,6]2C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)(H)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[6,6]2C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	60.3794	0.000	1	60.3794	0.000	1	60.3794	0.000	1	60.3794	0.000	1	60.6075	0.152	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[5,6]-4:C[3,6]-4:C[3]-4:C[6,6]-4:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2C)	C[3,6](C[3,6,6]C[5,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]CO)(H)	C[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2{1|C<3>,1|H<1>,1|O<2>,6|C<4>}	C[3,6,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2C){1|O<1>,1|O<2>,4|H<1>,6|C<4>}	C[3,6](C[3,6,6]C[5,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]CO)(H){1|C<3>,3|H<1>,4|C<4>}	60.4531	0.000	1	60.4531	0.000	1	60.4531	0.000	1	60.4303	0.001	2	60.6075	0.152	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[6,6]-4:C[5,6,6]-4:C[3,6]-4:C[3]-4:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6,6]C[5,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[5,6,6]C[5,6]2H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	C[3,6](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6,6]C[5,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2{1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[5,6,6]C[5,6]2H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){1|O<1>,1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C[3,6](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	60.4074	0.000	1	60.4074	0.000	1	60.4074	0.000	1	60.4303	0.001	2	60.6075	0.152	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:C[6]-4:	C[3,6,6]-4:C[3]-4:C[6]-4:C-4:	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C)(H)2	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]CH)(CCHH)	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C)(H)2{1|C<3>,4|C<4>,4|H<1>}	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH){1|C<3>,4|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]CH)(CCHH){3|C<4>,5|H<1>}	61.1901	0.000	1	61.1901	0.000	1	61.1901	0.000	1	61.1901	0.000	1	60.6075	0.152	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3]	4:4:2:2:	4:4:4:4:	4:4:2:2:	C[3,6,6]-4:C[3]-4:C-2:C-2:	C[3x6]-4:C[3x6]-4:C[3]-4:C[3]-4:	C[3,6,6]-4:C[3]-4:O-2:O-2:	C[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]OO)(CN)2	C[3,6,6](C[3x6]C[6,6]2H)2(C[3]C[3]CC)(C[3]C[3]OO)	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{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>}	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>}	56.4088	0.000	1	56.4088	0.000	1	56.4088	0.000	1	59.4909	18.999	2	59.4909	18.999	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6,6]	C[3]	4:4:2:2:	4:4:4:4:	4:4:2:2:	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[3,6,6]-4:C[3]-4:C-2:C-2:	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)	C[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]OO)(CN)2	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>}	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>}	62.5730	0.000	1	62.5730	0.000	1	62.5730	0.000	1	59.4909	18.999	2	59.4909	18.999	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,3,6]	4:4:1:1:	4:4:3:1:	4:4:4:4:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H)	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H){1|C<4>,3|H<1>}	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	58.3961	0.074	2	58.3961	0.006	2	58.3961	0.006	2	58.3961	0.006	2	58.5483	0.035	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,3,6]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H)	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<3>,1|O<2>,5|H<1>}	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H){1|C<3>,3|H<1>}	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	58.7005	0.083	2	58.7005	0.007	2	58.7005	0.007	2	58.7005	0.007	2	58.5483	0.035	4	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,4,6]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3,4,6]-4:C[3,6]-4:H-1:H-1:	C[3,4,6]-4:C[3]-4:C[6]-4:H-1:	C[4,6]-4:C[4,6]-4:C[3,6]-4:C[3]-4:	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H)	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2{1|C<3>,2|H<1>,2|O<2>,3|C<4>}	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){2|C<3>,3|C<4>,4|H<1>}	59.8198	0.124	2	59.8198	0.015	2	59.8198	0.015	2	59.8198	0.015	2	59.8198	0.015	2	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,5,6]	4:4:3:1:	4:3:4:1:	3:4:4:3:	C[3,5,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,5,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[5,6a]-3:C[3,6]-4:C[3]-4:C[5,6]-3:	C[3](C[3,5,6]C[5,6a]C[3,6]C[5,6])(C[3,6]C[3,5,6]C[6,6a]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,5,6]C[5,6a]C[5,6]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,5,6]C[6a]H)(H)	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[5,6]N[5]N[6])	C[3](C[3,5,6]C[5,6a]C[3,6]C[5,6])(C[3,6]C[3,5,6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,6|C<3>}	C[3,6](C[3,5,6]C[5,6a]C[5,6]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,5,6]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,6|C<3>}	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[5,6]N[5]N[6]){1|H<1>,1|S<4>,6|C<3>}	60.6799	0.000	1	60.6799	0.000	1	60.6799	0.000	1	60.6799	0.000	1	59.5183	1.012	3	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,5,6]	4:4:4:4:	4:4:3:1:	3:4:4:3:	C[3,5,6]-4:C[3,6]-4:C-4:C-4:	C[3,5,6]-4:C[3]-4:C[6]-3:H-1:	C[5,6,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H)(CH3)2	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[3]C[3,5,6]CC)(C[6]C[6]O)(H)	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[5]N[5]O)	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H)(CH3)2{1|C<4>,1|N<3>,2|C<3>,2|O<1>}	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[3]C[3,5,6]CC)(C[6]C[6]O)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>}	58.9353	0.000	1	58.9353	0.000	1	58.9353	0.000	1	58.9353	0.000	1	59.5183	1.012	3	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,5,6]	4:4:4:4:	4:4:4:1:	3:4:4:3:	C[3,5,6]-4:C[3,6]-4:C-4:C-4:	C[3,5,6]-4:C[5,6]-4:C[3]-4:H-1:	C[5,6,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[5,6]H)(CH3)2	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]CC)(H)	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[5]N[5]O)	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[5,6]H)(CH3)2{1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]CC)(H){1|N<3>,1|O<1>,2|C<4>,2|O<2>,3|C<3>}	C[3,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[5]N[5]O){1|O<2>,2|C<3>,3|C<4>}	58.9398	0.000	1	58.9398	0.000	1	58.9398	0.000	1	58.9398	0.000	1	59.5183	1.012	3	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6,6]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6,6]-4:C[5,6]-4:C[3]-4:C-4:	C[3,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]C)(H)2	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[5,6]C[5,6]C[5]H)(C[3]C[3,6,6]HH)(CCHH)	C[3,6,6](C[3,6]C[5,6]C[3]C)(C[6,6]C[5,6]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]C)(H)2{1|C<3>,4|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[5,6]C[5,6]C[5]H)(C[3]C[3,6,6]HH)(CCHH){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[3,6,6](C[3,6]C[5,6]C[3]C)(C[6,6]C[5,6]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH){1|C<3>,4|C<4>,5|H<1>}	60.6541	0.000	1	60.6541	0.000	1	60.6541	0.000	1	60.6541	0.000	1	60.6541	0.000	1	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:3:4:1:	4:4:3:3:	4:4:3:1:	C[3,6]-4:C[6a]-3:C[3,6]-4:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C[6a]-3:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[6a]C[6a,6a]C[6a])(C[3,6]C[3,6]C[6]H)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[6a]C[6a,6a]C[6a])(C[3,6]C[3,6]C[6]H)(H){1|H<1>,2|O<1>,7|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2){1|O<1>,2|H<1>,6|C<3>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H){1|O<1>,6|C<3>}	59.9496	0.000	1	59.9496	0.000	1	59.9496	0.000	1	59.9496	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H){1|N<3>,2|H<1>,3|C<3>}	60.2361	0.000	1	60.2361	0.000	1	60.2361	0.000	1	60.2361	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	3:4:4:1:	4:4:4:3:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:N[6]-3:	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[6,6a]C[3,6]H)(Cl)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)	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{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]N[6])(C[3]C[3,6]Cl2)(H){2|C<3>,3|C<4>,3|H<1>}	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>}	60.5333	0.197	2	60.5333	0.039	2	60.5333	0.039	2	60.5333	0.039	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	3:4:4:3:	4:4:4:1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	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](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(Cl)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)	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)	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>}	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>}	60.7453	0.000	1	60.7453	0.000	1	60.7453	0.000	1	62.3289	5.016	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	3:4:4:3:	4:4:4:1:	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[3,6]-4:C[3]-4:C[6]-4: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	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)	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>}	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>}	63.9125	0.000	1	63.9125	0.000	1	63.9125	0.000	1	62.3289	5.016	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	3:4:4:4:	4:4:4:1:	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[3,6]-4:C[3]-4:C[6]-4: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	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)	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>}	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>}	62.8473	0.000	1	62.8473	0.000	1	62.8473	0.000	1	62.8473	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:2:3:	4:4:4:3:	C[3,6]-4:C[3,6]-4:H-1:H-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](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]C)(H)2	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[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[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>}	60.3389	0.000	1	60.3389	0.000	1	60.3389	0.000	1	60.3389	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:2:4:	4:4:4:4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[3]-4:O[6]-2:C-4:	C[3,6]-4:C[3]-4:S[6]-4:C-4:	C[3](C[3,6]C[3,6]O[6]C)(C[3,6]C[3,6]S[6]C)(Cl)2	C[3,6](C[3,6]C[3]S[6]C)(C[3]C[3,6]Cl2)(O[6]C[6])(CH3)	C[3,6](C[3,6]C[3]O[6]C)(C[3]C[3,6]Cl2)(S[6]C[6]OO)(CH3)	C[3](C[3,6]C[3,6]O[6]C)(C[3,6]C[3,6]S[6]C)(Cl)2{2|C<4>,2|O<1>}	C[3,6](C[3,6]C[3]S[6]C)(C[3]C[3,6]Cl2)(O[6]C[6])(CH3){1|C<4>,2|H<1>,2|O<1>}	C[3,6](C[3,6]C[3]O[6]C)(C[3]C[3,6]Cl2)(S[6]C[6]OO)(CH3){1|C<4>,2|H<1>}	61.0232	0.000	1	61.0232	0.000	1	61.0232	0.000	1	61.0232	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:3:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H){1|C<3>,1|C<4>}	60.2857	0.000	1	60.2857	0.000	1	60.2857	0.000	1	60.2857	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:3:3:	4:3:4:1:	C[3,6]-4:C[3,6]-4:H-1:H-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](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[6,6a]C[3,6]H)(H)2	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)	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>}	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>}	60.6680	0.305	5	60.6680	0.093	5	60.6680	0.093	5	60.6680	0.093	5	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3,6]-4:C[3,6]-4:H-1:H-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](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	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[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[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>}	60.7937	0.000	1	60.7937	0.000	1	61.2281	0.377	2	60.7779	0.277	5	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3,6]-4:C[3,6]-4:H-1:H-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](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	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[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[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>}	61.6625	0.000	1	61.6625	0.000	1	61.2281	0.377	2	60.7779	0.277	5	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:N[5]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]N[5])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(N[5]C[5]2)	C[3,6](C[3,6]C[3]C[6]N[5])(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]N[5])(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(N[5]C[5]2){1|C<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[3,6](C[3,6]C[3]C[6]N[5])(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	60.5718	0.000	2	60.5718	0.000	2	60.5718	0.000	2	60.7779	0.277	5	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2{1|N<3>,3|C<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]H){1|N<3>,2|C<3>,5|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,3|C<3>}	60.2897	0.000	1	60.2897	0.000	1	60.2897	0.000	1	60.7779	0.277	5	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:3:3:	4:4:4:3:	C[3,6]-4:C[3,6]-4:H-1:H-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](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]C)(H)2	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[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[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>}	60.6360	0.000	1	60.6360	0.000	1	60.6360	0.000	1	60.6360	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:3:4:	4:4:4:1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]2H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]2H){1|C<4>,2|C<3>,2|N<3>,7|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	61.0701	0.000	1	61.0701	0.000	1	61.0701	0.000	1	61.0701	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:3:4:	4:4:4:3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:S-4:	C[3,6]-4:C[3]-4:C[6]-4:C-3:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]S)(H)2	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[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{1|C<3>,1|C<4>,3|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[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>}	60.5515	0.000	1	60.5515	0.000	1	60.5515	0.000	1	60.5515	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:3:4:	4:4:4:4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|N<3>,3|C<3>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|O<2>,2|H<1>,3|C<3>}	60.0457	0.000	1	60.0457	0.000	1	60.0457	0.000	1	60.0457	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:3:4:1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[6,6]-3:C[3]-4:H-1:	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2{1|C<3>,1|H<1>,3|C<4>}	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<3>,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])(C[3]C[3,6]HH)(H){1|C<3>,2|H<1>,4|C<4>}	60.3297	0.004	2	60.3297	0.000	2	60.3297	0.000	2	60.3297	0.000	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:I-1:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2{1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I){1|C<3>,2|C<4>,2|H<1>}	60.3828	0.458	4	60.3828	0.210	4	60.3828	0.210	4	60.4544	0.183	5	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2{1|O<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	60.7405	0.000	1	60.7405	0.000	1	60.7405	0.000	1	60.4544	0.183	5	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:3:2:	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[3,6]-4:C[3]-4:C[6]-3:O-2:	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)	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{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>}	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>}	60.8420	0.000	1	60.8420	0.000	1	60.8420	0.000	1	61.0284	0.029	3	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:3:2:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H)	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{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]Cl2)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	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>}	61.1217	0.072	2	61.1217	0.005	2	61.1217	0.005	2	61.0284	0.029	3	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:3:3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]N)(H)2	C[3,6](C[3,6]C[3]C[6]N)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]N[6]O)(NOO)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]N)(H)2{1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]N)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]N[6]O)(NOO){1|C<4>,3|H<1>}	60.9363	0.289	2	60.9363	0.084	2	60.9363	0.084	2	60.7555	0.140	3	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:3:3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(H)2	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	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{1|C<4>,1|O<1>,1|O<2>,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>}	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>}	60.3941	0.000	1	60.3941	0.000	1	60.3941	0.000	1	60.7555	0.140	3	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:3:4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CC)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CC3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|O<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CC)(H){1|C<3>,1|H<1>,1|O<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CC3){1|C<3>,3|C<4>}	61.0398	0.000	1	61.0398	0.000	1	61.0398	0.000	1	61.0398	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	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[3,6]-4:C[3]-4:C[6]-4:H-1:	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)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]BrF)(C[6]C[3,6]HH)(H)	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>}	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>}	63.2932	0.000	1	63.2932	0.000	1	63.2932	0.000	1	62.3015	1.967	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(Cl)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(Cl)2{2|C<3>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H){2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H){2|C<3>,2|H<1>}	61.3097	0.000	1	61.3097	0.000	1	61.3097	0.000	1	62.3015	1.967	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:4:3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O){3|C<3>,3|C<4>,4|H<1>}	60.4664	0.000	1	60.4664	0.000	1	60.4664	0.000	1	60.4664	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	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:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-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)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	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>}	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>}	61.7258	1.325	2	61.0562	0.696	6	61.0562	0.696	6	61.1434	0.274	15	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	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:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-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)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	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>}	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>}	60.7214	0.357	4	61.0562	0.696	6	61.0562	0.696	6	61.1434	0.274	15	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:4:4:	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[3,6]-4:C[3]-4:C[6]-4:C-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)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	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>}	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>}	61.0271	0.024	2	61.0271	0.001	2	61.0271	0.001	2	61.1434	0.274	15	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{3|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	61.4129	0.000	1	61.3022	0.037	5	61.3022	0.037	5	61.1434	0.274	15	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{3|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	61.2745	0.211	4	61.3022	0.037	5	61.3022	0.037	5	61.1434	0.274	15	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Cl)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]Cl2)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Cl)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]Cl2)(H){1|C<3>,2|H<1>,5|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	61.1245	0.064	2	61.1245	0.004	2	61.1245	0.004	2	61.1434	0.274	15	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:2:	4:4:4:1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	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](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	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)	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>}	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>}	59.8146	0.000	1	59.8146	0.000	1	59.8146	0.000	1	59.9848	0.058	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:2:	4:4:4:1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	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](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	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)	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>}	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>}	60.1551	0.000	1	60.1551	0.000	1	60.1551	0.000	1	59.9848	0.058	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:3:	4:4:3:2:	C[3,6]-4:C[3,6]-4:H-1:H-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](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]O)(H)2	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[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[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>}	61.4513	0.000	1	61.4513	0.000	1	61.4513	0.000	1	61.4513	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O)	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,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]HH)(C[6]C[6]2O)(C[6]C[6]O){1|I<1>,2|C<3>,3|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	61.1899	0.034	2	61.1899	0.001	2	61.0349	0.073	3	61.0349	0.073	3	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(C[6]C[6]2)	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(C[6]C[6]2){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	60.7249	0.000	1	60.7249	0.000	1	61.0349	0.073	3	61.0349	0.073	3	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:3:3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3](C[3,6]C[3,6]C[6]C)2(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3)	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{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]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,2|H<1>}	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>}	61.0454	0.000	1	61.0454	0.000	1	61.0454	0.000	1	61.2247	0.064	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:3:3:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]O)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|C<4>,1|O<1>,1|S<4>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]O){1|N<3>,2|C<3>,6|H<1>}	61.4040	0.000	1	61.4040	0.000	1	61.4040	0.000	1	61.2247	0.064	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:3:4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3](C[3,6]C[3,6]C[3]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH)	C[3,6](C[3,6]C[3]2C[6])(C[3]C[3,6]HH)(C[6]C[6]H)(CH3)	C[3](C[3,6]C[3,6]C[3]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH){1|C<3>,1|S<4>,5|H<1>}	C[3,6](C[3,6]C[3]2C[6])(C[3]C[3,6]HH)(C[6]C[6]H)(CH3){1|N<3>,2|C<4>,4|H<1>}	60.4313	0.000	1	60.4313	0.000	1	60.4313	0.000	1	60.5579	0.496	3	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:3:4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3](C[3,6]C[3,6]C[6]C)2(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(CH3)	C[3](C[3,6]C[3,6]C[6]C)2(H)2{1|C<3>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|C<3>,1|H<1>,1|S<4>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(CH3){1|N<3>,3|H<1>}	59.9251	0.000	1	59.9251	0.000	1	59.9251	0.000	1	60.5579	0.496	3	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:3:4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[5,5,6]-4:C[3,6]-4:C[3]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3](C[3,6]C[5,5,6]C[3,6]C)(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(CH3)	C[3,6](C[3,6]C[5,5,6]C[3]C)(C[3]C[3,6]HH)(C[6]C[6]O)(CH3)	C[3](C[3,6]C[5,5,6]C[3,6]C)(C[3,6]C[3,6]C[6]C)(H)2{1|O<1>,1|O<2>,3|C<4>}	C[3,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(CH3){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[3,6](C[3,6]C[5,5,6]C[3]C)(C[3]C[3,6]HH)(C[6]C[6]O)(CH3){1|O<2>,2|C<4>,2|H<1>}	61.3172	0.000	1	61.3172	0.000	1	61.3172	0.000	1	60.5579	0.496	3	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	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[3,6]-4:C[3]-4:C[6]-4:H-1:	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)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[6]CH)(H)	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>}	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>}	60.6378	0.000	1	60.6378	0.000	1	60.6378	0.000	1	61.1317	0.853	12	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	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[3,6]-4:C[6,6]-4:C[3]-4:H-1:	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)	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)	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>}	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>}	60.9018	0.000	1	60.9018	0.000	1	60.9018	0.000	1	61.1317	0.853	12	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CCCH)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CCCH){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H){2|H<1>,3|C<4>}	61.2367	0.000	1	61.2367	0.000	1	61.3025	0.050	6	61.1317	0.853	12	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H){2|H<1>,3|C<4>}	61.3294	0.000	1	61.3294	0.000	1	61.3025	0.050	6	61.1317	0.853	12	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CCHH)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(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)(Cl)2{2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CCHH){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	61.5863	0.000	1	61.5863	0.000	1	61.3025	0.050	6	61.1317	0.853	12	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H){2|C<3>,2|H<1>}	60.9125	0.000	1	61.2210	0.072	3	61.3025	0.050	6	61.1317	0.853	12	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{3|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H){2|C<4>,3|H<1>}	61.3752	0.022	2	61.2210	0.072	3	61.3025	0.050	6	61.1317	0.853	12	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,6]-4:C[3,6]-4:Cl-1:H-1:	C[5,6,6]-4:C[3,6]-4:C[3]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H)	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]ClH)(CH3)	C[3,6](C[3,6]C[5,6,6]C[3]C)(C[3]C[3,6]ClH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H){1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]ClH)(CH3){2|C<3>,2|C<4>,4|H<1>}	C[3,6](C[3,6]C[5,6,6]C[3]C)(C[3]C[3,6]ClH)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	60.6173	0.000	1	60.6173	0.000	1	60.6173	0.000	1	61.1317	0.853	12	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	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[3,6]-4:C[3]-4:C[6]-4: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	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)	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>}	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>}	63.3737	0.000	1	63.3737	0.000	1	63.3737	0.000	1	61.1317	0.853	12	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HW)(H)	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|W<7>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,1|W<7>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HW)(H){1|C<3>,3|H<1>}	59.3086	0.000	1	59.3086	0.000	1	59.3086	0.000	1	61.1317	0.853	12	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3,6]-4:C[3,6]-4:H-1:I-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(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)(H)(I){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	60.9256	0.000	1	60.9256	0.000	1	60.9256	0.000	1	61.1317	0.853	12	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	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[3,6]-4:C[3]-4:C[6]-4:C-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)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]HH)(CH3)	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>}	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>}	60.9780	0.000	1	60.9780	0.000	1	60.9780	0.000	1	61.0860	0.062	3	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	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[3,6]-4:C[3]-4:C[6]-4:C-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)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]BrH)(C[6]C[3,6]HH)(CH3)	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>}	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>}	60.9102	0.000	1	60.9102	0.000	1	60.9102	0.000	1	61.0860	0.062	3	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3](C[3,6]C[3,6]C[6]C)2(Cl)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3)	C[3](C[3,6]C[3,6]C[6]C)2(Cl)2{2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3){2|H<1>,3|C<4>}	61.3699	0.000	1	61.3699	0.000	1	61.3699	0.000	1	61.0860	0.062	3	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:2:2:	4:4:4:1:	4:4:3:1:	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[3,6]-4:C[3]-4:C[6]-3:H-1:	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)	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]OO)(C[6]C[6]C)(H)	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>}	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>}	61.6845	0.000	1	61.6845	0.000	1	61.6845	0.000	1	61.6845	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:1:	3:4:4:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H)	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H){6|C<3>}	59.3424	0.000	1	59.3424	0.000	1	59.3424	0.000	1	59.2510	0.017	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:1:	3:4:4:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3](C[3,6]C[6,6a]C[3,6]H)2(C[6a]C[6a]2)(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[6a]H)(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[6a]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)2(C[6a]C[6a]2)(H){2|H<1>,6|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[6a]H)(H){1|H<1>,6|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[6a]H)(H){1|H<1>,6|C<3>}	59.1597	0.000	1	59.1597	0.000	1	59.1597	0.000	1	59.2510	0.017	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:B[5]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]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]B[5]H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]2)(H){1|O<1>,1|O<2>,2|C<3>,2|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]B[5]H)(H){1|H<1>,1|O<1>,2|C<3>,3|O<2>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H){2|C<3>,2|O<2>}	59.5515	0.000	1	59.5515	0.000	1	59.5515	0.000	1	59.2423	0.047	7	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:1:	4:4:3:1:	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[3,6]-4:C[3]-4:C[6]-3:H-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[3,6](C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]Cl)(H)	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[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>}	59.3587	0.205	2	59.3587	0.042	2	59.3587	0.042	2	59.2423	0.047	7	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:1:	4:4:3:1:	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[3,6]-4:C[3]-4:C[6]-3:H-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[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]C)(H)	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[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>}	59.2409	0.000	1	59.2409	0.000	1	59.1068	0.014	4	59.2423	0.047	7	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:1:	4:4:3:1:	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[3,6]-4:C[3]-4:C[6]-3:H-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[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	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[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>}	59.1146	0.031	2	59.0621	0.009	3	59.1068	0.014	4	59.2423	0.047	7	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:1:	4:4:3:1:	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[3,6]-4:C[3]-4:C[6]-3:H-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[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	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[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>}	58.9571	0.000	1	59.0621	0.009	3	59.1068	0.014	4	59.2423	0.047	7	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:1:	4:4:3:3:	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[3,6]-4:C[3]-4:C[6]-3:N-3:	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[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(NOO)	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[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>}	61.0002	0.012	2	61.0002	0.000	2	61.0002	0.000	2	61.0002	0.000	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:1:	4:4:4:1:	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[3,6]-4:C[3]-4:C[6]-4:H-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[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	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[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>}	58.2947	0.000	1	58.2947	0.000	1	58.2947	0.000	1	58.4832	0.587	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(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]C[6]H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H){1|C<4>,1|S<4>,2|H<1>,4|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]C[6]H)(H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(H){1|N<2>,2|H<1>,3|C<3>}	57.4788	0.000	1	57.4788	0.000	1	57.4788	0.000	1	58.4832	0.587	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[3]-4:C[3,6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,4|C<3>,4|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H){1|C<4>,3|H<1>,4|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H){2|H<1>,4|C<3>}	59.0796	0.077	2	59.0796	0.006	2	59.0796	0.006	2	58.4832	0.587	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:1:	4:4:4:4:	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[3,6]-4:C[3]-4:C[6]-4:C-4:	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[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(CCHH)	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[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>}	59.5490	0.000	1	59.5490	0.000	1	59.5490	0.000	1	59.5490	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:3:	4:3:4:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:C[6a]-3:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3](C[3,6]C[5a,6]C[3,6]C[6a])(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6a]C[6a]2)	C[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(H)	C[3](C[3,6]C[5a,6]C[3,6]C[6a])(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H){2|H<1>,8|C<3>}	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6a]C[6a]2){1|N<3>,3|H<1>,7|C<3>}	C[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(H){1|H<1>,8|C<3>}	59.5678	0.000	1	59.5678	0.000	1	59.5678	0.000	1	59.5678	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	3:4:4:3:	4:4:4:1:	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[3,6]-4:C[3]-4:C[6]-4: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)	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[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[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>}	58.5853	0.000	1	58.5853	0.000	1	58.5853	0.000	1	58.5853	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:3:4:3:	4:4:3:4:	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[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	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[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[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[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>}	59.2023	0.000	1	59.2023	0.000	1	59.2023	0.000	1	59.2023	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:3:1:	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]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-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[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H)	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[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>}	59.4419	0.000	1	59.4419	0.000	1	59.4419	0.000	1	59.6270	0.847	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	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](C[3,6]C[3,6]C[6]F)2(C[6a]C[6a]2)(H)	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)	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>}	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>}	59.1314	0.794	2	59.1314	0.631	2	59.1314	0.631	2	59.6270	0.847	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H){1|H<1>,1|O<2>,3|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H){1|H<1>,4|C<3>}	60.8034	0.000	1	60.8034	0.000	1	60.8034	0.000	1	59.6270	0.847	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:3:3:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]CH)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,4|H<1>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]CH)(H){1|H<1>,5|C<3>}	58.8736	0.000	1	58.8736	0.000	1	58.9488	0.011	2	58.9488	0.011	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:3:3:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]HH)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|O<2>,5|C<3>,5|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]HH)(H){1|H<1>,5|C<3>}	59.0240	0.000	1	59.0240	0.000	1	58.9488	0.011	2	58.9488	0.011	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:3:4:	4:4:4:1:	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[3,6]-4:C[3]-4:C[6]-4:H-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[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(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)(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[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>}	59.1502	0.000	1	59.1502	0.000	1	59.1502	0.000	1	59.1502	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:4:1:	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:H-1:	C[3,6]-4:C[3]-4:C[6]-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[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(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[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>}	59.0643	0.000	1	59.0643	0.000	1	59.0643	0.000	1	59.3000	0.289	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H){1|C<4>,2|C<3>,2|H<1>}	59.1057	0.000	1	59.1057	0.000	1	59.0187	0.015	2	59.3000	0.289	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|N<3>,3|C<3>,5|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,3|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){1|N<3>,2|C<3>,3|H<1>}	58.9318	0.000	1	58.9318	0.000	1	59.0187	0.015	2	59.3000	0.289	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:N-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(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]HN)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	60.0983	0.000	1	60.0983	0.000	1	60.0983	0.000	1	59.3000	0.289	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:3:2:	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[3,6]-4:C[3]-4:C[6]-3:C-2:	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[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]N)(CC)	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[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>}	59.4386	0.000	1	59.4386	0.000	1	59.4386	0.000	1	59.4386	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:3:3:	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[3,6]-4:C[3]-4:C[6]-3:C-3:	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[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){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[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>}	59.9276	0.000	1	59.9276	0.000	1	59.9276	0.000	1	59.9276	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:4:1:	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[3,6]-4:C[3,6]-4:C[3]-4:H-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[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[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[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>}	58.8139	0.000	1	58.8139	0.000	1	58.8139	0.000	1	58.8344	0.001	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:4:1:	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[3,6]-4:C[3]-4:C[6]-4:H-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[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H)	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[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>}	58.8549	0.000	1	58.8549	0.000	1	58.8549	0.000	1	58.8344	0.001	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:4:2:	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[3,6]-4:C[3]-4:C[6]-4:C-2:	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[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]HO)(CC)	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[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>}	59.7500	0.000	1	59.7500	0.000	1	59.7500	0.000	1	59.7500	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:4:4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6]-4:C-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]C)(C[6]C[6]HH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH){1|C<4>,2|C<3>,4|H<1>}	59.8381	0.049	2	59.8381	0.002	2	59.8381	0.002	2	59.8381	0.002	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:1:	4:4:4:4:	4:4:4:1:	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[3,6]-4:C[3]-4:C[6]-4: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[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(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[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>}	59.1599	0.000	1	59.1599	0.000	1	59.1599	0.000	1	59.1599	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:2:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-2:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(CN)	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(CN){4|C<3>,4|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]H)(H){2|H<1>,3|C<3>}	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){2|H<1>,3|C<3>}	59.6228	0.000	1	59.6228	0.000	1	59.6228	0.000	1	59.6228	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:2:	4:4:4:1:	4:4:4:1:	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[3,6]-4:C[3]-4:C[6]-4:H-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[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(H)	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[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>}	56.3957	0.000	1	56.3957	0.000	1	56.3957	0.000	1	56.3957	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	3:4:4:1:	4:4:3:1:	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[3,6]-4:C[3]-4:C[6]-3:H-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[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]O[6]C)(H)	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[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>}	58.5514	0.000	1	58.5514	0.000	1	58.5514	0.000	1	58.5514	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	3:4:4:1:	4:4:4:1:	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[3,6]-4:C[3]-4:C[6]-4: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[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(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[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>}	58.2017	0.000	1	58.2017	0.000	1	58.0984	0.124	3	58.1478	0.072	5	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	3:4:4:1:	4:4:4:1:	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[3,6]-4:C[3]-4:C[6]-4:H-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[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	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[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>}	58.0467	0.482	2	58.0467	0.232	2	58.0984	0.124	3	58.1478	0.072	5	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	3:4:4:1:	4:4:4:1:	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[3,6]-4:C[3,6]-4:C[3]-4:H-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[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[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[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>}	58.1152	0.000	1	58.1152	0.000	1	58.2219	0.023	2	58.1478	0.072	5	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	3:4:4:1:	4:4:4:1:	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[3,6]-4:C[3,6]-4:C[3]-4:H-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[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[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[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>}	58.3286	0.000	1	58.3286	0.000	1	58.2219	0.023	2	58.1478	0.072	5	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:Br-1:	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	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)	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{2|C<4>,2|H<1>,2|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>}	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>}	58.8920	0.191	2	59.1286	0.186	3	59.1286	0.186	3	59.3197	0.270	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:Br-1:	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	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)	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{2|O<1>,4|H<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>}	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>}	59.6017	0.000	1	59.1286	0.186	3	59.1286	0.186	3	59.3197	0.270	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)2{2|N<2>,4|H<1>,6|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H){1|H<1>,1|N<2>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H){1|H<1>,1|N<2>,5|C<3>}	59.8932	0.000	1	59.8932	0.000	1	59.8932	0.000	1	59.3197	0.270	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	4:4:3:4:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|O<1>,4|C<3>,4|H<1>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>}	59.8332	0.177	2	59.5519	0.815	4	59.5475	0.379	8	59.5475	0.379	8	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	4:4:3:4:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|H<1>,2|O<1>,4|C<3>,4|C<4>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>}	59.2706	1.448	2	59.5519	0.815	4	59.5475	0.379	8	59.5475	0.379	8	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	4:4:3:4:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[4,6]O)(CH3)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[4,6]O)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|O<1>,4|C<3>,4|H<1>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[4,6]O)(CH3){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[4,6]O)(H){1|O<1>,3|C<4>,4|C<3>}	59.4701	0.068	2	59.4701	0.005	2	59.5475	0.379	8	59.5475	0.379	8	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	4:4:3:4:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|O<1>,4|C<3>,4|H<1>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	59.9199	0.000	1	59.6161	0.185	2	59.5475	0.379	8	59.5475	0.379	8	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	4:4:3:4:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|O<1>,4|H<1>,6|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3){1|H<1>,1|O<1>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H){1|C<4>,1|O<1>,5|C<3>}	59.3124	0.000	1	59.6161	0.185	2	59.5475	0.379	8	59.5475	0.379	8	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:3:	4:4:4:1:	4:4:4:1:	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:C[3,6]-4:C[6]-4:H-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[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[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[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>}	58.0203	0.000	1	58.0203	0.000	1	58.0203	0.000	1	58.0203	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:4:	3:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-4:	C[6,6a]-3:C[3]-4:C[3,6]-4:H-1:	C[3,6]-4:C[3]-4:N[6]-3:H-1:	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)	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)	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){3|H<1>,5|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>}	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>}	58.0246	0.000	1	58.0246	0.000	1	58.0246	0.000	1	58.0246	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:1:	3:4:4:1:	3:4:4:1:	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[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	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)	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)	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>}	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>}	60.1681	0.000	1	60.1681	0.000	1	60.1681	0.000	1	60.1681	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:1:	3:4:4:3:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[6,6]-3:C[3,6]-4:C[3]-4:C[6a]-3:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H)	C[3,6](C[6,6]C[6,6]C[6])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6a]C[6a]2)	C[3,6](C[3,6]C[6,6]C[6a]C[3])(C[3]C[3,6]CH)(C[6]O[6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[3,6](C[6,6]C[6,6]C[6])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[3,6](C[3,6]C[6,6]C[6a]C[3])(C[3]C[3,6]CH)(C[6]O[6]HH)(H){1|C<4>,3|C<3>}	59.6703	0.000	1	59.6703	0.000	1	59.6703	0.000	1	59.6703	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:1:	4:3:4:4:	4:3:4:1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[6a]-3:C[3]-4:C[6]-4:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6a]C[6a,6a]C[6a])(C[3]C[3,6]CH)(C[6]C[6]CH)	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)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H){1|H<1>,2|C<4>,4|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6a]C[6a,6a]C[6a])(C[3]C[3,6]CH)(C[6]C[6]CH){3|H<1>,5|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)(H){2|C<4>,2|H<1>,4|C<3>}	60.6377	0.000	1	60.6377	0.000	1	60.6377	0.000	1	60.6377	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:P-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(PC3)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H)	C[3](C[3,6]C[3,6]C[6]H)2(PC3)(H){2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	60.8048	0.000	1	60.8048	0.000	1	60.8048	0.000	1	60.8048	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:1:	4:4:3:3:	4:3:4:1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]C[6]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]C[3]H)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H){3|H<1>,7|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<4>,3|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]C[3]H)(H){2|C<4>,3|H<1>,5|C<3>}	60.5273	0.117	4	60.5273	0.014	4	60.5273	0.014	4	60.5273	0.014	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:1:	4:4:4:1:	4:4:3:3:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(CH3)(H)	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	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){1|C<4>,1|O<1>,1|O<2>,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>}	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>}	59.4925	0.000	1	59.4925	0.000	1	59.4925	0.000	1	59.4925	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:1:	4:4:4:4:	4:4:2:3:	C[3,6]-4:C[3,6]-4:C-4:H-1:	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[3](C[3,6]C[3,6]P[6]C)(C[3,6]C[3,6]S[6]N)(CCHH)(H)	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)	C[3](C[3,6]C[3,6]P[6]C)(C[3,6]C[3,6]S[6]N)(CCHH)(H){4|C<3>}	C[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>}	60.5581	0.000	1	60.5581	0.000	1	60.5581	0.000	1	60.5581	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6]C[6]H)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6]C[6]H)(H){1|C<3>,4|H<1>,6|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H){3|C<4>,4|H<1>}	59.5025	0.000	1	59.5025	0.000	1	59.5025	0.000	1	59.5025	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[6]-4:C[3]-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CClHH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]CH)(CH3)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(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)(CClHH)(H){1|C<4>,2|H<1>,3|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]CH)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	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|H<1>,3|C<3>}	60.7889	0.000	1	60.7889	0.000	1	60.7889	0.000	1	60.7889	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:2:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C-4:C-2:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN){1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	59.3948	0.000	1	59.3948	0.000	1	59.3948	0.000	1	59.3948	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:3:	3:4:4:1:	4:4:3:1:	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[3,6]-4:C[3]-4:C[6]-3:H-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[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	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[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>}	58.4645	0.000	1	58.4645	0.000	1	58.4645	0.000	1	58.4645	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:3:	4:3:4:1:	4:3:4:1:	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[3,6]-4:C[6]-3:C[3]-4:H-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[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[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){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[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>}	57.2642	0.629	2	57.2642	0.395	2	57.2642	0.395	2	57.2642	0.395	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:3:	4:3:4:3:	4:4:3:1:	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[3,6]-4:C[3]-4:C[6]-3:H-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[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	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[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>}	60.5447	0.000	1	60.5447	0.000	1	60.5447	0.000	1	60.5447	0.000	1	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3){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]CC)(C[6]C[6,6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H){2|C<4>,3|H<1>}	60.2318	0.000	1	60.2318	0.000	1	60.4985	0.142	2	60.4985	0.142	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{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]CC)(C[6]C[6]HH)(H){1|C<2>,1|C<4>,1|H<1>,1|O<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){2|C<4>,3|H<1>}	60.7652	0.000	1	60.7652	0.000	1	60.4985	0.142	2	60.4985	0.142	2	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	60.0406	0.016	2	60.0406	0.000	2	60.3096	0.106	20	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<3>,1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	60.5029	0.261	7	60.4400	0.067	9	60.3096	0.106	20	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<3>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|O<2>,2|H<1>}	60.2199	0.050	2	60.4400	0.067	9	60.3096	0.106	20	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<3>,1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	60.4363	0.249	2	60.4363	0.062	2	60.3096	0.106	20	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<4>,2|C<3>,3|H<1>}	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<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	60.0929	0.000	1	60.0872	0.063	4	60.3096	0.106	20	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	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<2>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	60.3695	0.000	1	60.0872	0.063	4	60.3096	0.106	20	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	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<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	59.7609	0.000	1	60.0872	0.063	4	60.3096	0.106	20	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	60.1253	0.000	1	60.0872	0.063	4	60.3096	0.106	20	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	60.5907	0.472	2	60.3100	0.348	3	60.3096	0.106	20	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(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]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	59.7487	0.000	1	60.3100	0.348	3	60.3096	0.106	20	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[5,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(CH3)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]CC)(H)	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{3|C<4>,3|H<1>}	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]CC)(H){1|O<2>,2|H<1>,5|C<4>}	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	60.3069	0.000	1	60.3069	0.000	1	60.3069	0.000	1	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|O<1>,2|H<1>,4|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,3|H<1>}	60.1309	0.000	1	60.0010	0.034	2	60.0621	0.028	3	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{3|C<4>,3|H<1>}	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){2|O<2>,3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	59.8710	0.000	1	60.0010	0.034	2	60.0621	0.028	3	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{1|S<2>,2|C<4>,3|H<1>}	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|S<2>,3|H<1>}	60.1843	0.000	1	60.1843	0.000	1	60.0621	0.028	3	60.2786	0.097	24	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:2:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-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](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2	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)	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>}	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>}	59.4063	0.039	2	59.4063	0.002	2	59.4436	0.061	4	59.4436	0.061	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:2:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C-4:C-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](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2	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)	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>}	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>}	59.4809	0.419	2	59.4809	0.176	2	59.4436	0.061	4	59.4436	0.061	4	60.1589	1.195	190	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	2:4:4:3:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	O[6]-2:C[3]-4:C[3]-4:C[6]-3:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](O[6]C[6,6a])(C[3]C[3]HH)2(C[6]C[6]C)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2{1|C<4>,2|C<3>}	C[3,6](O[6]C[6,6a])(C[3]C[3]HH)2(C[6]C[6]C){1|C<4>,2|C<3>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2{1|C<4>,2|C<3>}	59.8080	0.912	2	59.8080	0.832	2	59.8080	0.832	2	59.8080	0.832	2	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	2:4:4:4:	4:4:4:1:	C[3,6]-4:C[3]-4:H-1:H-1:	O[6]-2:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2	C[3,6](O[6]C[6,6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[3,6](O[6]C[6,6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HH){2|C<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	60.1264	0.000	1	60.1264	0.000	1	60.1264	0.000	1	60.1264	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[5,6]-3:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(C[3]C[3]HH)2{2|C<4>,3|C<3>,3|H<1>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,3|C<3>}	61.2511	0.778	2	61.2511	0.606	2	61.2511	0.606	2	61.0583	0.348	8	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])2(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2{4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])2(C[3]C[3]HH)2{1|S<4>,2|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2{4|C<3>}	60.6576	0.744	2	60.6576	0.554	2	60.6576	0.554	2	61.0583	0.348	8	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6]O)(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6]O)(C[3]C[3]HH)2{1|C<4>,1|H<1>,3|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	60.9179	0.073	2	60.9179	0.005	2	60.9179	0.005	2	61.0583	0.348	8	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6]-3:C[6]-3:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[6]C[4,5,6]O)(C[6]C[6a]C[6])(C[3]C[3]HH)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<4>,1|O<1>,2|C<3>}	C[3,6](C[6]C[4,5,6]O)(C[6]C[6a]C[6])(C[3]C[3]HH)2{1|O<2>,2|C<4>,3|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<4>,1|O<1>,2|C<3>}	61.4068	0.768	2	61.4068	0.590	2	61.4068	0.590	2	61.0583	0.348	8	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	3:4:4:3:	4:4:3:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]O[6]N)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(H)2{1|N<2>,1|O<2>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]O[6]N){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|N<2>,1|O<2>,2|H<1>,4|C<3>}	63.5189	0.000	1	63.5189	0.000	1	63.5189	0.000	1	63.5189	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	3:4:4:3:	4:4:4:4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CC)(H)2	C[3,6](C[6,6a]C[5,6,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CC)(H)2{1|C<4>,1|O<1>,2|C<3>}	C[3,6](C[6,6a]C[5,6,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]O){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3){1|C<4>,1|O<1>,2|C<3>}	63.2775	0.000	1	63.2775	0.000	1	63.2775	0.000	1	63.2775	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]2O[6])(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]2O[6])(C[3]C[3]HH)2{3|C<3>,5|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	60.3990	0.917	4	60.3990	0.841	4	60.3990	0.841	4	60.3431	0.365	14	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[4,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]2N[6])(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2{1|N<3>,2|C<3>,2|C<4>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]2N[6])(C[3]C[3]HH)2{1|C<4>,3|C<3>,6|H<1>}	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2{1|N<3>,2|C<3>,2|C<4>}	60.1611	0.544	4	60.1611	0.296	4	60.1611	0.296	4	60.3431	0.365	14	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(C[3]C[3]HH)2{2|C<4>,2|H<1>,3|C<3>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	60.5104	0.240	2	60.5104	0.058	2	60.5104	0.058	2	60.3431	0.365	14	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(C[3]C[3]HH)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|H<1>,1|N<3>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(C[3]C[3]HH)2{2|H<1>,5|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|H<1>,1|N<3>,3|C<3>}	60.3856	0.598	4	60.3856	0.358	4	60.3856	0.358	4	60.3431	0.365	14	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	3:4:4:4:	4:4:2:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HO)(H)2	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)	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{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>}	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>}	60.5453	0.000	1	60.5453	0.000	1	60.5453	0.000	1	60.5453	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	3:4:4:4:	4:4:3:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]C[6a]H)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]O[5,6]C[5]C)(C[3]C[6a]C[3]H)(C[3]C[3]HH)	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]C[6a]H)(H)2{1|C<4>,1|O<2>,5|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]O[5,6]C[5]C)(C[3]C[6a]C[3]H)(C[3]C[3]HH){2|C<4>,2|H<1>,5|C<3>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	61.8419	0.000	1	61.8419	0.000	1	61.8419	0.000	1	61.8419	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:O[6]-2:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2{1|C<3>,2|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	59.4305	0.806	2	59.4505	0.336	4	59.4505	0.336	4	59.4505	0.336	4	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:O[6]-2:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2{1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	59.4705	0.598	2	59.4505	0.336	4	59.4505	0.336	4	59.4505	0.336	4	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:3:3:4:	4:4:3:1:	C[3]-4:C[3,6]-4:H-1:H-1:	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](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(H)2	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)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(H)2{6|C<3>}	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>}	62.3428	0.000	1	62.3428	0.000	1	62.3428	0.000	1	62.3428	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:2:3:	4:4:3:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:O[6]-2:C[6]-3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]C[6a]H)(H)2	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(O[6]C[6,6])(C[6]C[6]H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]C[6a]H)(H)2{1|H<1>,4|C<3>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(O[6]C[6,6])(C[6]C[6]H){1|C<4>,1|H<1>,3|C<3>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){3|H<1>,4|C<3>}	61.0711	0.000	1	61.0711	0.000	1	61.0711	0.000	1	61.0711	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[3]-4:O[6]-2:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[3,6]C[6,6a]C[3]2)(C[3]C[3]HH)2(O[6]C[6])	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{2|C<3>,2|C<4>}	C[3,6](C[3,6]C[6,6a]C[3]2)(C[3]C[3]HH)2(O[6]C[6]){1|O<1>,2|C<3>,4|H<1>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{2|C<3>,2|C<4>}	59.4379	0.302	4	59.4379	0.091	4	59.4379	0.091	4	59.4379	0.091	4	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:2:	4:4:2:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:O[6]-2:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HO)(H)2	C[3,6](C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HO)(O[6]C[6])	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{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>}	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>}	59.6928	0.000	1	59.6928	0.000	1	59.6928	0.000	1	59.6928	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:2:	4:4:4:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:O[6]-2:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2	C[3,6](C[6]C[6,6]HO)(C[3]C[3]CH)(C[3]C[3]HH)(O[6]C[6])	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[6]C[6,6]HO)(C[3]C[3]CH)(C[3]C[3]HH)(O[6]C[6]){1|C<4>,2|H<1>,2|O<2>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	60.5125	0.000	1	60.5125	0.000	1	60.5125	0.000	1	60.5125	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[6]-4:C[6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(Cl)2	C[3,6](C[6]C[6,6]HH)2(C[3]C[3]Cl2)(C[3]C[3]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(Cl)2{2|C<4>,4|H<1>}	C[3,6](C[6]C[6,6]HH)2(C[3]C[3]Cl2)(C[3]C[3]HH){1|H<1>,4|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(H)2{2|C<4>,4|H<1>}	61.6262	0.211	2	61.6262	0.044	2	61.6262	0.044	2	60.7139	3.299	8	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:F-1:F-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	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	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]FF)(H)2	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>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]FF)(H)2{2|C<4>,4|H<1>}	64.1703	0.000	1	64.1703	0.000	1	64.1703	0.000	1	60.7139	3.299	8	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:F-1:F-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]FF)(H)2	C[3,6](C[3]C[3]FF)(C[3]C[3]HH)(C[6]C[6]HH)2	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{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>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(F)2{2|C<4>,4|H<1>}	58.0067	0.000	1	58.0067	0.000	1	58.0067	0.000	1	60.7139	3.299	8	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[3]C[3]HH)2(C[6]C[6]CO)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3]C[3]HH)2(C[6]C[6]CO)(C[6]C[6]HH){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	60.0950	0.617	2	60.0950	0.381	2	60.0950	0.381	2	60.7139	3.299	8	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6]-4:C[6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(H)2	C[3,6](C[6]C[6,6]HH)2(C[3]C[3]Cl2)(C[3]C[3]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(H)2{2|C<4>,4|H<1>}	C[3,6](C[6]C[6,6]HH)2(C[3]C[3]Cl2)(C[3]C[3]HH){1|H<1>,4|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(Cl)2{2|C<4>,4|H<1>}	60.0458	0.266	2	60.0458	0.071	2	60.0458	0.071	2	60.7139	3.299	8	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	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[3,6]-4:C[3]-4:C-4:C-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)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	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>}	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>}	61.0806	0.000	1	61.1249	0.054	4	61.1249	0.054	4	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	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[3,6]-4:C[3]-4:C-4:C-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)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	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>}	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>}	61.1446	0.398	2	61.1249	0.054	4	61.1249	0.054	4	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	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[3,6]-4:C[3]-4:C-4:C-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)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	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>}	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>}	61.1298	0.000	1	61.1249	0.054	4	61.1249	0.054	4	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	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[3,6]-4:C[3]-4:C-4:C-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)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	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>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){3|C<4>,3|H<1>}	60.9787	0.000	1	61.1078	0.033	2	61.1078	0.033	2	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	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[3,6]-4:C[3]-4:C-4:C-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)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	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>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3){3|C<4>,3|H<1>}	61.2368	0.000	1	61.1078	0.033	2	61.1078	0.033	2	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|Br<1>,1|C<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	61.2518	0.000	1	61.2976	0.059	17	61.2976	0.059	17	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|N<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	61.5217	0.000	1	61.2976	0.059	17	61.2976	0.059	17	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	60.8709	0.000	1	61.2976	0.059	17	61.2976	0.059	17	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	61.0520	0.084	2	61.2976	0.059	17	61.2976	0.059	17	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	61.2525	0.000	1	61.2976	0.059	17	61.2976	0.059	17	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|N<2>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	61.3490	0.086	3	61.2976	0.059	17	61.2976	0.059	17	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	61.3892	0.056	2	61.2976	0.059	17	61.2976	0.059	17	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|N<3>,1|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	61.1072	0.047	2	61.2976	0.059	17	61.2976	0.059	17	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|H<1>,2|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	61.4123	0.000	1	61.2976	0.059	17	61.2976	0.059	17	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|B<3>,1|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	61.5530	0.533	2	61.2976	0.059	17	61.2976	0.059	17	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	61.5001	0.000	1	61.2976	0.059	17	61.2976	0.059	17	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	61.8280	0.000	1	61.5173	0.132	7	61.5173	0.132	7	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	61.7833	0.016	3	61.5173	0.132	7	61.5173	0.132	7	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	61.1476	0.187	3	61.5173	0.132	7	61.5173	0.132	7	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	60.8025	0.000	1	60.5081	0.135	3	60.5081	0.135	3	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	60.0956	0.000	1	60.5081	0.135	3	60.5081	0.135	3	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{3|C<4>,3|H<1>}	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){3|C<4>,3|H<1>}	60.6263	0.000	1	60.5081	0.135	3	60.5081	0.135	3	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){3|C<4>,3|H<1>}	60.9556	0.000	1	60.8098	0.481	5	60.8098	0.481	5	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){3|C<4>,3|H<1>}	60.7734	0.795	4	60.8098	0.481	5	60.8098	0.481	5	61.1834	0.195	38	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:2:1:	3:3:4:4:	4:4:2:1:	C[3,6]-4:C[3]-4:C-2:H-1:	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](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H)	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)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H){4|C<3>}	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>}	60.0752	1.897	2	60.0752	3.598	2	60.0752	3.598	2	60.0752	3.598	2	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:2:1:	3:4:4:4:	4:4:1:1:	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[3,6]-4:C[3]-4:H-1:H-1:	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)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HO)(H)2	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>}	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>}	61.1765	0.000	1	61.1765	0.000	1	61.1765	0.000	1	61.1765	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:2:1:	4:4:4:2:	4:4:1:1:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C[6]-4:O[6]-2:	C[3,6]-4:C[3]-4:H-1:H-1:	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])	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HO)(H)2	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>}	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>}	60.5967	0.000	1	60.5967	0.000	1	60.5967	0.000	1	60.5967	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:3:1:	3:4:4:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]O[6]N)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|N<2>,1|O<2>,2|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]O[6]N){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(H)2{1|N<2>,1|O<2>,4|C<3>}	58.5037	0.000	1	58.5037	0.000	1	58.5037	0.000	1	58.5037	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:3:1:	3:4:4:3:	4:4:3:1:	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[3,6]-4:C[3]-4:C[6a]-3:H-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[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	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[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>}	60.2364	0.327	2	60.2364	0.107	2	60.2364	0.107	2	61.3650	1.754	4	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:3:1:	3:4:4:3:	4:4:3:1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3,6]-4:C[3]-4:C-3:H-1:	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[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[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){3|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[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>}	62.4936	0.247	2	62.4936	0.061	2	62.4936	0.061	2	61.3650	1.754	4	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:3:1:	3:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]O[5,6]C[5]C)(C[3]C[6a]C[3]H)(C[3]C[3]HH)	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]C[6a]H)(H)2	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]O[5,6]C[5]C)(C[3]C[6a]C[3]H)(C[3]C[3]HH){2|C<4>,2|H<1>,5|C<3>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]C[6a]H)(H)2{1|C<4>,1|O<2>,5|C<3>}	59.5208	0.000	1	59.5208	0.000	1	59.5208	0.000	1	59.5208	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:3:1:	4:3:3:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	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](C[3,6]C[3]N[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	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	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>}	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>}	58.6863	0.000	1	58.6863	0.000	1	58.6863	0.000	1	58.6863	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:3:1:	4:3:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[6]-3:C[3]-4:C[6]-4:	C[3]-4:C[3,6]-4:Br-1:Br-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(C[6a]C[6a]2)(H)	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)	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){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	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>}	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>}	60.3647	0.000	1	60.3647	0.000	1	60.3647	0.000	1	60.3647	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:3:1:	4:4:2:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:O[6]-2:C[6]-3:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(O[6]C[6,6])(C[6]C[6]H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]C[6a]H)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){3|H<1>,4|C<3>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(O[6]C[6,6])(C[6]C[6]H){1|C<4>,1|H<1>,3|C<3>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]C[6a]H)(H)2{1|H<1>,4|C<3>}	58.6986	0.000	1	58.6986	0.000	1	58.6986	0.000	1	58.6986	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:3:1:	4:4:3:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	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](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	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	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>}	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>}	61.1785	0.000	1	61.1785	0.000	1	61.1785	0.000	1	61.1785	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:3:1:	4:4:4:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|H<1>,1|O<1>,2|C<3>,3|C<4>}	58.7430	0.000	1	58.7430	0.000	1	59.1952	0.154	3	59.1952	0.154	3	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:3:1:	4:4:4:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]O[6]O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	59.4546	0.000	1	59.4546	0.000	1	59.1952	0.154	3	59.1952	0.154	3	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:3:1:	4:4:4:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]HH)(C[6]O[6]O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]HH)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	59.3879	0.000	1	59.3879	0.000	1	59.1952	0.154	3	59.1952	0.154	3	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:1:	2:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:H-1:	O[6]-2:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	C[3,6](O[6]C[6,6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](O[6]C[6,6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HH){2|C<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	58.9968	0.000	1	58.9968	0.000	1	58.9968	0.000	1	58.9968	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:1:	3:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:H-1:	C[6]-3:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H)	C[3,6](C[6]C[6,6a]O)(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HO)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,6](C[6]C[6,6a]O)(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HO){1|H<1>,1|O<2>,2|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	60.2850	0.000	1	60.2850	0.000	1	60.2850	0.000	1	60.2850	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:1:	4:4:3:2:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:H-1:	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](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H)	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	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>}	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>}	61.3238	0.000	1	61.3238	0.000	1	60.6993	0.780	2	60.6993	0.780	2	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:1:	4:4:3:2:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:H-1:	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](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H)	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	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>}	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>}	60.0749	0.000	1	60.0749	0.000	1	60.6993	0.780	2	60.6993	0.780	2	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:H-1:	C[6]-4:C[3]-4:C[3]-4:O[6]-2:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	C[3,6](C[6]C[6,6]HO)(C[3]C[3]CH)(C[3]C[3]HH)(O[6]C[6])	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[6]C[6,6]HO)(C[3]C[3]CH)(C[3]C[3]HH)(O[6]C[6]){1|C<4>,2|H<1>,2|O<2>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2{1|H<1>,1|O<2>,2|C<4>}	58.9192	0.000	1	58.9192	0.000	1	58.9192	0.000	1	58.9192	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[3,6]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:C-3:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(SC[6a]OO)(H)	C[3,6](C[3]C[3]CH)(C[3]C[3]HS)(C[6]C[6]HH)2	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){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[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H){2|C<4>,4|H<1>}	59.1355	0.000	1	59.1355	0.000	1	59.1355	0.000	1	59.1355	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	3:4:4:3:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3)	C[3,6](C[6,6a]C[5,6,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CC)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[3,6](C[6,6a]C[5,6,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]O){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CC)(H)2{1|C<4>,1|O<1>,2|C<3>}	58.9462	0.000	1	58.9462	0.000	1	58.9462	0.000	1	58.9462	0.000	1	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	C[3,6](C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	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){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>}	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>}	60.8604	0.000	1	59.9710	0.421	4	59.9710	0.421	4	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	C[3,6](C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	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){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>}	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>}	59.5524	0.343	2	59.9710	0.421	4	59.9710	0.421	4	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	C[3,6](C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	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){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>}	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>}	59.9187	0.000	1	59.9710	0.421	4	59.9710	0.421	4	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|Br<1>,1|C<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	60.0694	0.000	1	59.5853	0.079	18	59.5853	0.079	18	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|N<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	59.4881	0.000	1	59.5853	0.079	18	59.5853	0.079	18	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	60.0415	0.000	1	59.5853	0.079	18	59.5853	0.079	18	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	59.3056	0.318	2	59.5853	0.079	18	59.5853	0.079	18	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<3>,2|C<4>,3|H<1>}	59.7834	0.000	1	59.5853	0.079	18	59.5853	0.079	18	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|N<2>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	59.3098	0.090	3	59.5853	0.079	18	59.5853	0.079	18	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	59.6457	0.033	2	59.5853	0.079	18	59.5853	0.079	18	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|N<3>,1|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	59.5045	0.535	2	59.5853	0.079	18	59.5853	0.079	18	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|H<1>,2|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	59.5722	0.000	1	59.5853	0.079	18	59.5853	0.079	18	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|B<3>,1|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	59.7105	0.008	3	59.5853	0.079	18	59.5853	0.079	18	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3,6](C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	59.6083	0.000	1	59.5853	0.079	18	59.5853	0.079	18	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{1|C<3>,2|C<4>,3|H<1>}	59.5314	0.000	1	59.9619	0.139	3	59.9619	0.139	3	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{1|C<4>,2|C<3>,3|H<1>}	60.1683	0.000	1	59.9619	0.139	3	59.9619	0.139	3	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{3|C<4>,3|H<1>}	60.1859	0.000	1	59.9619	0.139	3	59.9619	0.139	3	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]HH)	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){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>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{3|C<4>,3|H<1>}	59.5939	0.000	1	60.1723	0.669	2	60.1723	0.669	2	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:Br-1:Br-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(CCHH)(CH3)	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Br2)(C[3]C[3]CC)(C[6]C[6]HH)	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){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>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Br)2{3|C<4>,3|H<1>}	60.7507	0.000	1	60.1723	0.669	2	60.1723	0.669	2	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	59.7551	0.000	1	59.7766	0.159	7	59.7766	0.159	7	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	59.4807	0.149	3	59.7766	0.159	7	59.7766	0.159	7	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3)	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]Cl2)(C[3]C[3]CC)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(Cl)2{3|C<4>,3|H<1>}	60.0798	0.431	3	59.7766	0.159	7	59.7766	0.159	7	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{3|C<4>,3|H<1>}	59.5271	0.000	1	59.8692	0.160	5	59.8692	0.160	5	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{3|C<4>,3|H<1>}	59.9547	0.406	4	59.8692	0.160	5	59.8692	0.160	5	59.7547	0.169	39	60.4139	1.077	150	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,3]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:C[3]-4:C[3]-4:	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)(C[3]C[3,3]HH)(H)2	C[3,3](C[3]C[3,3]CH)(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{1|C<3>,1|H<1>,2|C<4>}	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C[3,3](C[3]C[3,3]CH)(C[3,3]C[3]3)(C[3]C[3]HH)2{4|H<1>}	58.9775	0.253	4	58.9775	0.064	4	58.9775	0.064	4	59.0024	0.042	14	59.0325	0.035	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,3]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|C<4>,1|N<3>,2|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|C<4>,1|N<3>,2|H<1>}	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	58.7996	0.165	2	58.7996	0.027	2	59.0123	0.039	10	59.0024	0.042	14	59.0325	0.035	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,3]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|N<3>,3|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|N<3>,3|H<1>}	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	59.0655	0.172	8	59.0655	0.030	8	59.0123	0.039	10	59.0024	0.042	14	59.0325	0.035	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,3]	4:4:1:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H)	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2{1|C<3>,1|C<4>,4|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	59.1853	0.140	4	59.1853	0.020	4	59.1853	0.020	4	59.1853	0.020	4	59.0325	0.035	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,3]	4:4:1:1:	4:4:3:4:	4:4:4:4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:N[5]-3:C-4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3](C[3]C[3,3]N[5]C)(C[3,3]C[3]3)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH)	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3	C[3](C[3]C[3,3]N[5]C)(C[3,3]C[3]3)(H)2{1|C<3>,1|C<4>,4|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	58.9726	0.000	1	58.9726	0.000	1	58.9726	0.000	1	58.9726	0.000	1	59.0325	0.035	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,3]	4:4:3:1:	4:4:1:1:	4:4:4:4:	C[3]-4:C[3,3]-4:N[5]-3:H-1:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H)	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2{1|C<3>,1|C<4>,4|H<1>}	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	58.9690	0.132	4	58.9690	0.017	4	58.9690	0.017	4	58.9690	0.017	4	59.0325	0.035	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,3]	4:4:3:4:	4:4:1:1:	4:4:4:4:	C[3]-4:C[3,3]-4:N[5]-3:C-4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH)	C[3](C[3]C[3,3]N[5]C)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[3](C[3]C[3,3]N[5]C)(C[3,3]C[3]3)(H)2{1|C<3>,1|C<4>,4|H<1>}	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	59.1565	0.000	1	59.1565	0.000	1	59.1565	0.000	1	59.1565	0.000	1	59.0325	0.035	24	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,4]	4:4:1:1:	4:4:1:1:	4:4:4:3:	C[3,4]-4:C[3]-4:Cl-1:Cl-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[4]-4:N[4]-3:	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(Cl)2	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]Cl2)(H)2	C[3,4](C[3]C[3]Cl2)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C)	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(Cl)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]Cl2)(H)2{1|C<3>,1|N<3>,2|H<1>}	C[3,4](C[3]C[3]Cl2)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C){1|C<3>}	60.3783	0.000	1	60.3783	0.000	1	60.3783	0.000	1	60.2197	2.160	6	60.0485	1.563	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,4]	4:4:1:1:	4:4:1:1:	4:4:4:3:	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]-4:C[4]-4:N[4]-3:	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	C[3,4](C[3]C[3]FF)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C)	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>}	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>}	62.8434	0.000	1	62.8434	0.000	1	62.8434	0.000	1	60.2197	2.160	6	60.0485	1.563	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,4]	4:4:1:1:	4:4:1:1:	4:4:4:3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[4]-4:N[4]-3:	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]Cl2)(H)2	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(Cl)2	C[3,4](C[3]C[3]Cl2)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C)	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]Cl2)(H)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]HH)(Cl)2{1|C<3>,1|N<3>,2|H<1>}	C[3,4](C[3]C[3]Cl2)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C){1|C<3>}	59.6172	0.000	1	59.6172	0.000	1	59.6172	0.000	1	60.2197	2.160	6	60.0485	1.563	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,4]	4:4:1:1:	4:4:1:1:	4:4:4:3:	C[3,4]-4:C[3]-4:H-1:H-1:	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](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]FF)(H)2	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)	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>}	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>}	58.3673	0.000	1	58.3673	0.000	1	58.3673	0.000	1	60.2197	2.160	6	60.0485	1.563	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,4]	4:4:1:1:	4:4:1:1:	4:4:4:3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[4]-4:C[4]-3:	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	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{1|C<4>,1|H<1>,1|N<3>,1|O<1>}	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[3,4](C[3]C[3]HH)2(C[4]N[4]CH)(C[4]N[4]O){1|C<3>}	60.0559	0.204	2	60.0559	0.041	2	60.0559	0.041	2	60.2197	2.160	6	60.0485	1.563	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,4]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4]-4:C[4]-4:C[3]-4:C[3]-4:	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	C[3,4](C[4]C[3,4]HH)2(C[3]C[3]HH)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2{1|C<4>,4|H<1>}	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2{1|C<4>,4|H<1>}	C[3,4](C[4]C[3,4]HH)2(C[3]C[3]HH)2{2|C<4>}	59.5408	0.176	2	59.5408	0.031	2	59.5408	0.031	2	59.5408	0.031	2	60.0485	1.563	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,4]	4:4:1:1:	4:4:3:3:	4:4:4:3:	C[3]-4:C[3,4]-4:H-1:H-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](C[3]C[3,4]C[6a]C)(C[3,4]C[3]C[4]2)(H)2	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[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[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>}	61.2445	0.000	1	61.2445	0.000	1	61.2445	0.000	1	61.2445	0.000	1	60.0485	1.563	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,4]	4:4:1:1:	4:4:4:1:	4:4:4:3:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[4]-4:C[4]-3:	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]CH)(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H)	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{1|C<3>,1|C<4>,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[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>}	60.4325	0.000	1	60.4325	0.000	1	60.4325	0.000	1	60.4325	0.000	1	60.0485	1.563	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,4]	4:4:3:3:	4:4:1:1:	4:4:4:3:	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:C[4]-4:C[3]-4:C[4]-3:	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[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){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[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>}	58.4574	0.000	1	58.4574	0.000	1	58.4574	0.000	1	58.4574	0.000	1	60.0485	1.563	11	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5,5]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[3]-4:C[3]-4:	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[5,5,6]C[5,6]2H)2(C[3]C[3]HH)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3,5,5](C[5,5,6]C[5,6]2H)2(C[3]C[3]HH)2{1|C<4>,2|C<3>,3|H<1>}	59.1015	0.597	6	59.1015	0.356	6	59.2106	0.298	8	59.2106	0.298	8	59.2106	0.298	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5,5]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[3]-4:C[3]-4:	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)2(C[3]C[3]HH)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<4>,2|H<1>,2|N<3>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<4>,2|H<1>,2|N<3>}	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)2(C[3]C[3]HH)2{3|C<3>,3|H<1>}	59.5381	0.149	2	59.5381	0.022	2	59.2106	0.298	8	59.2106	0.298	8	59.2106	0.298	8	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	3:4:4:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6]-3:C[3]-4:C[3]-4:C[5]-3:	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6]C[5,6]C[6])(C[3]C[3]HH)2(C[5]C[5]O)	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|O<1>,2|C<4>}	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|O<1>,2|C<4>}	C[3,5](C[5,6]C[5,6]C[6])(C[3]C[3]HH)2(C[5]C[5]O){3|C<4>,3|H<1>}	60.8367	0.308	2	60.8367	0.095	2	60.8367	0.095	2	61.0210	0.162	10	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	3:4:4:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]N)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|N<3>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|N<3>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]N){2|C<3>,2|H<1>}	61.2820	0.901	2	61.2820	0.813	2	61.0420	0.202	6	61.0210	0.162	10	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	3:4:4:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)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]HH)(H)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]HH)2(C[5]N[5]O){1|H<1>,3|C<3>}	60.9458	0.031	2	60.9220	0.007	4	61.0420	0.202	6	61.0210	0.162	10	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	3:4:4:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)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]HH)(H)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]HH)2(C[5]N[5]O){2|C<3>,2|H<1>}	60.8982	0.139	2	60.9220	0.007	4	61.0420	0.202	6	61.0210	0.162	10	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	3:4:4:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:C[5]-3:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<1>,1|O<2>,2|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<1>,1|O<2>,2|C<3>}	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O){3|C<3>}	61.1424	0.503	2	61.1424	0.253	2	61.1424	0.253	2	61.0210	0.162	10	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	3:4:4:4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]C[5]HO)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]C[5]HO){2|H<1>,3|C<3>}	60.2590	0.537	4	60.2590	0.288	4	60.2590	0.288	4	60.1096	0.234	6	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	3:4:4:4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	N[5,6a]-3:C[5]-4:C[3]-4:C[3]-4:	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](N[5,6a]C[5,6a]N[6a])(C[5]C[6a]2O[5])(C[3]C[3]HH)2	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|O<2>,3|C<3>}	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|O<2>,3|C<3>}	C[3,5](N[5,6a]C[5,6a]N[6a])(C[5]C[6a]2O[5])(C[3]C[3]HH)2{6|C<3>}	59.8109	0.194	2	59.8109	0.037	2	59.8109	0.037	2	60.1096	0.234	6	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	4:3:4:4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5]-4:C[5]-3:C[3]-4:C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[6a]O[5]H)(C[5]C[6a]N[5])(C[3]C[3]HH)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[3,5](C[5]C[6a]O[5]H)(C[5]C[6a]N[5])(C[3]C[3]HH)2{4|C<3>}	60.5241	1.114	2	60.5241	1.241	2	60.5241	1.241	2	60.5241	1.241	2	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	4:4:3:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]H)(C[5]C[5]O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]H)(C[5]C[5]O){1|C<3>,2|H<1>}	60.7537	0.217	2	60.7537	0.047	2	61.0304	0.253	3	61.0304	0.253	3	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	4:4:3:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]O[5]O)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|O<1>,2|O<2>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|O<1>,2|O<2>}	C[3,5](C[3]C[3]HH)2(C[5]O[5]O)2	61.5837	0.000	1	61.5837	0.000	1	61.0304	0.253	3	61.0304	0.253	3	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	4:4:4:2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(O[5]C[5])	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{2|C<4>,2|H<1>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{2|C<4>,2|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(O[5]C[5]){1|H<1>,3|C<3>}	59.2330	0.269	2	59.2330	0.072	2	59.2330	0.072	2	59.3816	0.260	6	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	4:4:4:2:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[5,5]CH)(C[3]C[3]HH)2(O[5]N[5,5])	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C[3,5](C[5]C[5,5]CH)(C[3]C[3]HH)2(O[5]N[5,5]){1|H<1>,2|C<4>}	59.4559	0.622	4	59.4559	0.386	4	59.4559	0.386	4	59.3816	0.260	6	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	4:4:4:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]CO)(C[5]N[5]O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|N<3>,1|O<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|N<3>,1|O<1>,1|O<2>,2|C<4>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]CO)(C[5]N[5]O){1|C<3>,2|H<1>}	60.5264	0.848	2	60.5264	0.719	2	60.3691	0.893	4	60.3021	0.545	8	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	4:4:4:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]C[5]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]C[5]H){1|C<3>,2|H<1>}	60.2120	1.364	2	60.2120	1.860	2	60.3691	0.893	4	60.3021	0.545	8	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	4:4:4:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:N[5]-3:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(N[5]C[5]C)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(N[5]C[5]C){1|O<1>,2|C<3>}	59.7692	0.062	2	59.7692	0.004	2	59.7692	0.004	2	60.3021	0.545	8	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	4:4:4:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,5]-4:C[3]-4:C[3]-4:C[5]-3:	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,5]C[5,5]C[6a]O[5])(C[3]C[3]HH)2(C[5]N[5]O)	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>}	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>}	C[3,5](C[5,5]C[5,5]C[6a]O[5])(C[3]C[3]HH)2(C[5]N[5]O){1|H<1>,5|C<3>}	60.7010	0.476	2	60.7010	0.226	2	60.7010	0.226	2	60.3021	0.545	8	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]CH)(C[5]C[5]HH)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]CH)(C[5]C[5]HH){2|C<3>,2|H<1>}	59.6879	0.252	2	59.6879	0.064	2	59.6725	0.149	4	59.9050	0.360	6	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]N[5]HH)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<4>,1|N<3>,1|N<4>,3|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<4>,1|N<3>,1|N<4>,3|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]N[5]HH){1|C<3>,2|H<1>}	59.6571	0.618	2	59.6571	0.382	2	59.6725	0.149	4	59.9050	0.360	6	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[5,6a]HN)2(C[3]C[3]HH)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|C<3>,2|H<1>,2|N<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|C<3>,2|H<1>,2|N<3>}	C[3,5](C[5]C[5,6a]HN)2(C[3]C[3]HH)2{2|C<3>}	60.3698	0.840	2	60.3698	0.706	2	60.3698	0.706	2	59.9050	0.360	6	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:3:1:	3:4:4:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]N[5]O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)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]HH)(C[6a]C[6a]2)(H){1|Cl<1>,1|H<1>,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]HH)(C[5]N[5]O){1|H<1>,5|C<3>}	62.0532	0.000	1	62.0532	0.000	1	62.0532	0.000	1	62.0532	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:3:1:	4:4:4:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[5]-4:N[5]-3:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(H)2	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]O[5]HH)(N[5]C[5]C)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]O[5]HH)(N[5]C[5]C){1|O<1>,2|C<3>}	60.5705	0.000	1	60.5705	0.000	1	60.5705	0.000	1	61.1582	0.473	5	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:3:1:	4:4:4:3:	C[3]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]CH)(C[5]O[5]O)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]CH)(C[5]O[5]O){1|C<4>,1|H<1>,2|C<3>}	60.4077	0.000	1	60.4077	0.000	1	61.3051	0.486	4	61.1582	0.473	5	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:3:1:	4:4:4:3:	C[3]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]HH)(C[5]O[5]O)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]HH)(C[5]O[5]O){2|C<3>,2|H<1>}	61.6043	0.439	3	61.6043	0.192	3	61.3051	0.486	4	61.1582	0.473	5	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:3:1:	4:4:4:4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6]H)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H)	C[3,5](C[3]C[3]C[6]H)(C[3]C[3]HH)(C[5]C[5]HH)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6]H)(H)2{2|C<3>,2|C<4>,4|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H){1|C<3>,1|S<4>,4|C<4>,4|H<1>}	C[3,5](C[3]C[3]C[6]H)(C[3]C[3]HH)(C[5]C[5]HH)2{2|C<3>,4|H<1>}	60.9541	0.000	1	60.9541	0.000	1	60.9541	0.000	1	60.9541	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:3:3:	3:4:4:3:	C[3,5]-4:C[3]-4:H-1:H-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](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(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[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[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>}	62.0604	0.000	1	62.0604	0.000	1	62.0604	0.000	1	62.0604	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:3:3:	4:4:4:2:	C[3,5]-4:C[3]-4:H-1:H-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](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CC)(H)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[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[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>}	61.4761	0.000	1	61.4761	0.000	1	61.4761	0.000	1	61.4761	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:1:1:	4:4:3:4:	3:4:4:3:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C-4:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CFHH)	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[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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CFHH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	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|H<1>,1|S<4>,4|C<3>}	62.8545	0.000	1	62.8545	0.000	1	62.8545	0.000	1	62.8545	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:2:1:	4:4:3:1:	4:4:3:4:	C[3]-4:C[3,5]-4:C-2:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[5]-4:C[5]-3:C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[3]C[3]CH)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H){1|O<1>,2|H<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){1|O<1>,4|C<3>,4|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[3]C[3]CH){4|C<3>}	60.1042	0.000	1	60.1042	0.000	1	60.1042	0.000	1	60.1042	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:2:2:	4:4:3:1:	4:4:3:3:	C[3]-4:C[3,5]-4:C-2:C-2:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)2{1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O){3|C<3>}	58.8027	0.000	1	58.8027	0.000	1	58.8027	0.000	1	58.8027	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:1:1:	4:4:4:3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:N[5]-3:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(H)2	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]O[5]HH)(N[5]C[5]C)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]O[5]HH)(N[5]C[5]C){1|O<1>,2|C<3>}	58.5937	0.000	1	58.5937	0.000	1	58.5937	0.000	1	59.0194	0.151	4	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:1:1:	4:4:4:3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]HH)(C[5]O[5]O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]C[5]HH)(C[5]O[5]O){2|C<3>,2|H<1>}	59.1612	0.324	3	59.1612	0.105	3	59.1612	0.105	3	59.0194	0.151	4	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:1:1:	4:4:4:4:	C[3,5]-4:C[3]-4:C[6]-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6]H)(H)2	C[3,5](C[3]C[3]C[6]H)(C[3]C[3]HH)(C[5]C[5]HH)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H){1|C<3>,1|S<4>,4|C<4>,4|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6]H)(H)2{2|C<3>,2|C<4>,4|H<1>}	C[3,5](C[3]C[3]C[6]H)(C[3]C[3]HH)(C[5]C[5]HH)2{2|C<3>,4|H<1>}	58.8319	0.000	1	58.8319	0.000	1	58.8319	0.000	1	58.8319	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:2:2:	4:4:3:3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C-2:C-2:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)2	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)2{1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[5]N[5]C)(C[5]N[5]O){3|C<3>}	61.9785	0.000	1	61.9785	0.000	1	61.9785	0.000	1	61.9785	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:3:1:	3:4:4:3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	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[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[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[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>}	60.4413	0.733	2	60.4413	0.537	2	60.7918	0.383	4	60.7918	0.383	4	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:3:1:	3:4:4:3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	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[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[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[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>}	60.8957	0.000	1	60.8957	0.000	1	60.7918	0.383	4	60.7918	0.383	4	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:3:1:	3:4:4:3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	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[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[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[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>}	61.3890	0.000	1	61.3890	0.000	1	60.7918	0.383	4	60.7918	0.383	4	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:3:1:	4:3:3:4:	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[5]-3:N[5]-3:C[3]-4:	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[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[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[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>}	59.6484	0.000	1	59.6484	0.000	1	59.6484	0.000	1	60.9888	1.899	6	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:3:1:	4:3:3:4:	C[3,5]-4:C[3]-4:C[6a]-3:H-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](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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[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[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>}	61.7245	0.000	1	61.7245	0.000	1	61.7245	0.000	1	60.9888	1.899	6	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:3:1:	4:3:3:4:	C[3,5]-4:C[3]-4:C[6a]-3:H-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](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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[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[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>}	61.6666	0.000	1	61.6666	0.000	1	61.6666	0.000	1	60.9888	1.899	6	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:3:1:	4:3:3:4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:N-3:H-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HN)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]HN)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HN)(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(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]HN){4|C<3>}	59.5646	0.000	1	59.5646	0.000	1	59.5646	0.000	1	60.9888	1.899	6	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:3:1:	4:3:3:4:	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:C[5]-3:C[5]-3:C[3]-4:	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[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH)	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[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH){4|C<3>}	60.2941	0.000	1	60.2941	0.000	1	60.2941	0.000	1	60.9888	1.899	6	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:3:1:	4:3:3:4:	C[3]-4:C[3,5]-4:N-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HN)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]HN)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(H){2|O<1>,4|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HN)(C[6a]C[6a]2)(H){2|H<1>,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]HN){4|C<3>}	63.0346	0.000	1	63.0346	0.000	1	63.0346	0.000	1	60.9888	1.899	6	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:4:1:	3:4:4:3:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	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[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]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[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>}	59.0647	0.354	2	59.0647	0.126	2	59.0647	0.126	2	59.0647	0.126	2	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:3:2:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[5]-3:N[5]-2:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(H)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5])	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(H){1|N<3>,1|O<1>,3|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5]){1|C<4>,3|C<3>}	60.1874	0.000	1	60.1874	0.000	1	60.1874	0.000	1	60.1874	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:4:1:	4:4:3:3:	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[3]-4:C[5]-3:C[5]-3:	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[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]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[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O){1|C<3>,1|H<1>}	60.7993	0.000	1	60.7993	0.000	1	60.7993	0.000	1	60.7993	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:1:	4:4:4:3:	4:3:3:4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C-4:N-3:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CN)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CH3)(NOO)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CN)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CN)(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CH3)(NOO){2|O<1>,4|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CN){4|C<3>}	61.1705	0.000	1	61.1705	0.000	1	61.1705	0.000	1	61.1705	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:2:	4:4:3:2:	3:3:4:4:	C[3,5]-4:C[3]-4:C-3:C-2:	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](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[3,5](C[5]C[5,6a]O)2(C[3]C[3]CC)2	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[3,5](C[5]C[5,6a]O)2(C[3]C[3]CC)2{2|C<3>}	60.4759	0.765	3	60.4759	0.585	3	60.4759	0.585	3	60.4759	0.585	3	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:3:3:	4:4:1:1:	4:4:4:2:	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]-4:C[5]-4:O[5]-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[3,5](C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]HH)(O[5]C[5])	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[3,5](C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]HH)(O[5]C[5]){1|C<3>}	57.2916	0.000	1	57.2916	0.000	1	57.2916	0.000	1	57.2916	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	3:4:4:3:	C[3,5]-4:C[3]-4:C-4:H-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](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CH3)(H)	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[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[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>}	60.8395	0.100	2	60.8395	0.010	2	60.8395	0.010	2	61.3979	0.941	3	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	3:4:4:3:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(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[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[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H){1|N<3>,1|O<1>,4|C<3>}	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[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>}	62.5148	0.000	1	62.5148	0.000	1	62.5148	0.000	1	61.3979	0.941	3	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:3:2:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[5]-3:N[5]-2:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(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[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5])	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(H){1|N<3>,1|O<1>,3|C<3>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5]){1|C<4>,3|C<3>}	61.3055	0.000	1	61.3055	0.000	1	61.3055	0.000	1	61.3055	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:4:1:	4:4:3:1:	4:4:3:3:	C[3,5]-4:C[3]-4:C-4:H-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](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CHHN)(H)	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[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[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>}	61.6588	0.000	1	61.6588	0.000	1	61.6588	0.000	1	61.6588	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,5]	4:4:4:3:	4:4:3:1:	4:3:3:4:	C[3]-4:C[3,5]-4:C-4:N-3:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CH3)(NOO)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CN)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CN)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CH3)(NOO){2|O<1>,4|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CN)(C[6a]C[6a]2)(H){2|H<1>,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]CN){4|C<3>}	60.8958	0.000	1	60.8958	0.000	1	60.8958	0.000	1	60.8958	0.000	1	60.4796	1.129	84	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:1:1:	4:4:1:1:	3:4:4:4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[4,6]-3:C[3]-4:C[3]-4:C[6]-4:	C[3](C[3,6]C[4,6]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[4,6]C[3]C[6])(C[3]C[3,6]HH)(H)2	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{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	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[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>}	59.5853	0.701	2	59.5853	0.491	2	59.5853	0.491	2	59.5853	0.491	2	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:1:1:	4:4:1:1:	4:4:3:3:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[3]C[3]HH)2(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)2{1|C<1>,1|C<3>,1|N<3>,1|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<1>,1|C<3>,1|N<3>,1|O<1>}	C[3,6](C[3]C[3]HH)2(C[6]C[6]C)(C[6]N[6]O){1|C<2>,1|C<3>,1|C<4>}	61.1166	0.818	2	61.1166	0.669	2	61.1166	0.669	2	61.1166	0.669	2	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[3]C[3]HH)2(C[6]O[6]HH)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{2|O<2>,4|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{2|O<2>,4|H<1>}	C[3,6](C[3]C[3]HH)2(C[6]O[6]HH)2{1|C<4>}	59.7810	0.138	4	59.7810	0.019	4	59.7810	0.019	4	59.9063	0.061	8	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[6]C[5,6]HH)(C[3]C[3]HH)2(C[6]C[6]CH)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)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]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[6]C[5,6]HH)(C[3]C[3]HH)2(C[6]C[6]CH){1|C<3>,3|C<4>}	60.0316	0.285	4	60.0316	0.081	4	60.0316	0.081	4	59.9063	0.061	8	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:1:1:	4:4:3:1:	4:3:4:4:	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[6]-3:C[3]-4:C[6]-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)	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)	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>}	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>}	61.0531	0.000	1	61.0531	0.000	1	61.0531	0.000	1	61.0531	0.000	1	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:1:1:	4:4:3:1:	4:4:3:3:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-3:N[6]-3:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H)(H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	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{1|C<4>,1|N<3>,1|O<1>,3|C<3>}	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>}	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>}	59.5717	0.000	1	59.5717	0.000	1	59.5717	0.000	1	59.5717	0.000	1	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:1:1:	4:4:3:1:	4:4:4:3:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	62.1392	0.000	1	62.1392	0.000	1	62.0834	0.002	3	62.0834	0.002	3	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:1:1:	4:4:3:1:	4:4:4:3:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]O[6]O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	62.0568	0.000	1	62.0568	0.000	1	62.0834	0.002	3	62.0834	0.002	3	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:1:1:	4:4:3:1:	4:4:4:3:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]HH)(C[6]O[6]O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]HH)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	62.0543	0.000	1	62.0543	0.000	1	62.0834	0.002	3	62.0834	0.002	3	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:1:1:	4:4:4:1:	3:4:4:4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C[6]-3:C[3]-4:C[3]-4:C[6]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H)	C[3,6](C[6]C[6,6a]O)(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HO)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,6](C[6]C[6,6a]O)(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HO){1|H<1>,1|O<2>,2|C<3>}	62.1959	0.000	1	62.1959	0.000	1	62.1959	0.000	1	62.1959	0.000	1	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:3:2:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[6]-3:N[6]-2:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H)	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{1|C<3>,1|O<1>,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>}	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>}	60.9530	0.000	1	60.9530	0.000	1	61.1268	0.060	2	61.1268	0.060	2	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:1:1:	4:4:4:1:	4:4:3:2:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[6]-3:N[6]-2:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H)	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{1|C<3>,1|O<1>,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>}	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>}	61.3005	0.000	1	61.3005	0.000	1	61.1268	0.060	2	61.1268	0.060	2	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:3:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6a]-3:H-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](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	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[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[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>}	61.0979	0.000	1	61.0979	0.000	1	61.5808	1.755	5	61.1707	1.008	13	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:3:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6a]-3:H-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](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	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[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[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>}	62.8890	0.000	1	62.8890	0.000	1	61.5808	1.755	5	61.1707	1.008	13	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:3:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6a]-3:H-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](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	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[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[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>}	59.5251	0.000	1	59.5251	0.000	1	61.5808	1.755	5	61.1707	1.008	13	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:3:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6a]-3:H-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](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	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[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[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>}	62.4101	0.000	1	62.4101	0.000	1	61.5808	1.755	5	61.1707	1.008	13	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:3:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6a]-3:H-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](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	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[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[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>}	61.9821	0.000	1	61.9821	0.000	1	61.5808	1.755	5	61.1707	1.008	13	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:3:1:	4:4:3:3:	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]-4:C[6]-3:C[6]-3:	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[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2	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[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>}	62.2456	0.000	1	62.2456	0.000	1	61.1226	0.742	5	61.1707	1.008	13	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:3:1:	4:4:3:3:	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]-4:C[6]-3:C[6]-3:	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[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	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[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>}	60.2000	0.000	1	60.2000	0.000	1	61.1226	0.742	5	61.1707	1.008	13	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:3:1:	4:4:3:3:	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]-4:C[6]-3:C[6]-3:	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[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]O)2	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[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>}	61.6687	0.000	1	61.6687	0.000	1	61.1226	0.742	5	61.1707	1.008	13	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:3:1:	4:4:3:3:	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]-4:C[6]-3:C[6]-3:	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[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	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[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>}	61.1229	0.000	1	61.1229	0.000	1	61.1226	0.742	5	61.1707	1.008	13	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:3:1:	4:4:3:3:	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]-4:C[6]-3:C[6]-3:	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[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	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[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>}	60.3760	0.000	1	60.3760	0.000	1	61.1226	0.742	5	61.1707	1.008	13	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:3:1:	4:4:3:3:	C[3]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:N[6]-3:N[6]-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)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(C[6a]C[6a]2)(H)	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){2|H<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>}	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>}	60.5672	0.287	3	60.5672	0.082	3	60.5672	0.082	3	61.1707	1.008	13	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:3:2:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6a]-3:H-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](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H)	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[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[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>}	61.8864	0.000	1	61.8864	0.000	1	61.8864	0.000	1	61.8864	0.000	1	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:3:3:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6a]-3:H-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](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H)	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[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[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>}	60.5270	0.000	1	60.5270	0.000	1	60.5270	0.000	1	60.5270	0.000	1	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:3:3:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-4:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]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[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H){2|C<3>,2|O<1>,2|O<2>}	C[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>}	59.9298	0.000	1	59.9298	0.000	1	59.9298	0.000	1	59.9298	0.000	1	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:1:	4:4:4:1:	4:4:4:4:	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:C[3]-4:C[6]-4:C[6]-4:	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[3,6](C[3]C[3]CH)(C[3]C[3]HS)(C[6]C[6]HH)2	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[3,6](C[3]C[3]CH)(C[3]C[3]HS)(C[6]C[6]HH)2{1|C<4>,4|H<1>}	60.3632	0.000	1	60.3632	0.000	1	60.3632	0.000	1	60.3632	0.000	1	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:2:	4:4:3:1:	4:4:3:3:	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:C[3]-4:C[6]-3:C[6]-3:	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[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2	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[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>}	60.3160	0.000	1	60.3160	0.000	1	60.3160	0.000	1	60.3160	0.000	1	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:3:3:	4:4:3:1:	4:4:3:3:	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[3]-4:C[6]-3:C[6]-3:	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[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2	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[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>}	62.5261	0.000	1	62.5261	0.000	1	62.5261	0.000	1	62.5261	0.000	1	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3,6]	4:4:4:1:	4:4:3:1:	4:4:3:3:	C[3]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H){2|C<3>,2|O<1>,2|O<2>}	C[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[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>}	63.4361	0.000	1	63.4361	0.000	1	63.4361	0.000	1	63.4361	0.000	1	60.9046	1.171	40	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-3:C[5]-3:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]N[5]O[5])2(C[3]C[3]HH)2	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2	C[3](C[5]N[5]O[5])2(C[3]C[3]HH)2{1|Ni<4>,4|C<4>}	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2{2|N<3>,2|O<2>}	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2{2|N<3>,2|O<2>}	56.8359	0.630	2	56.8359	0.397	2	56.8359	0.397	2	57.0082	0.287	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:3:4:4:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3](C[6a]C[6a]2)2(C[3]C[3]FF)(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]FF)(H)2	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){4|C<3>,4|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]FF)(H)2{4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(F)2{4|C<3>}	57.3529	0.000	1	57.3529	0.000	1	57.3529	0.000	1	57.0082	0.287	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:3:4:4:	4:4:2:1:	4:4:1:1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)2(C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)2(C[3]C[3]CH)(C[3]C[3]HH){4|C<3>,4|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H){4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2{4|C<3>}	60.1114	0.000	1	60.1114	0.000	1	60.1114	0.000	1	60.1114	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:3:4:4:	4:4:4:3:	4:4:1:1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]HH)	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[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]HH){4|C<3>,4|H<1>}	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>}	59.6984	0.000	1	59.6984	0.000	1	59.6984	0.000	1	59.6984	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:3:4:4:	4:4:4:3:	4:4:3:1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]CH)	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[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]CH){4|C<3>,4|H<1>}	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>}	59.8150	0.000	1	59.8150	0.000	1	59.8150	0.000	1	59.8150	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:3:4:1:	4:4:1:1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|S<4>,4|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|N<2>,3|C<3>}	57.9419	0.197	2	57.9419	0.039	2	57.9419	0.039	2	58.3344	0.481	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:3:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)2(H)2	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	59.1192	0.000	1	59.1192	0.000	1	59.1192	0.000	1	58.3344	0.481	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:3:4:1:	4:4:3:3:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H)	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){1|H<1>,4|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[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH){1|O<2>,3|C<3>}	60.2276	0.000	1	60.2276	0.000	1	60.2276	0.000	1	60.2276	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:3:4:3:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]N[5a]O[5a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)	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[3](C[5a]N[5a]O[5a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(H){4|C<3>}	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>}	59.1088	0.000	1	59.1088	0.000	1	59.1088	0.000	1	59.1088	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:3:4:3:	4:4:3:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)	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[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[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>}	60.5609	0.000	1	60.5609	0.000	1	60.5609	0.000	1	60.5609	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	60.7047	0.276	2	60.4361	0.255	3	59.9666	0.568	5	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H){2|C<4>,3|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	59.8989	0.000	1	60.4361	0.255	3	59.9666	0.568	5	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5]P[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5]P[5])(C[3]C[3]HH)2(H){1|O<2>,5|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|P<5>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|P<5>}	59.4973	0.000	1	59.4973	0.000	1	59.9666	0.568	5	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5]S[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5]S[5])(C[3]C[3]HH)2(H){1|B<4>,1|C<4>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<3>}	59.0274	0.000	1	59.0274	0.000	1	59.9666	0.568	5	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H){1|H<1>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H){1|C<3>,1|S<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2{1|C<3>,1|S<2>}	59.6849	0.000	1	59.6849	0.000	1	59.6849	0.000	1	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|H<1>,1|N<3>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.5042	0.000	1	59.5042	0.000	1	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	59.1527	0.000	1	59.0018	0.159	6	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,1|N<2>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	59.0197	0.000	1	59.0018	0.159	6	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,1|S<4>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	59.6285	0.000	1	59.0018	0.159	6	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	58.4094	0.000	1	59.0018	0.159	6	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|O<2>,2|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	58.9598	0.000	1	59.0018	0.159	6	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){2|C<3>,2|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	58.8409	0.000	1	59.0018	0.159	6	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H){1|C<4>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	58.9233	0.000	1	59.1511	0.104	2	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	59.3789	0.000	1	59.1511	0.104	2	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]C[5a]S[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]S[5a])(C[3]C[3]HH)2(H){1|B<4>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	59.1171	0.000	1	59.1171	0.000	1	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]N[5a,5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a,5a]N[5a])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	59.4271	0.051	2	59.4271	0.003	2	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]N[5a,6a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a,6a]N[5a])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	58.4192	0.753	6	58.4192	0.567	6	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H){1|C<3>,1|H<1>,1|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	58.6514	0.000	1	58.8578	0.067	8	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H){1|C<3>,1|O<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	58.9144	0.279	6	58.8578	0.067	8	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	58.7249	0.000	1	58.8578	0.067	8	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]N[5a]O[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a]O[5a])(C[3]C[3]HH)2(H){1|C<3>,1|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|O<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|O<2>}	58.6182	0.271	2	58.6182	0.073	2	58.8715	0.258	28	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6]C[6,6a]C[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[6,6a]C[6])(C[3]C[3]HH)2(H){1|N<3>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.4445	0.000	1	59.4445	0.000	1	59.1123	0.137	3	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6]C[6]N[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[6]N[6])(C[3]C[3]HH)2(H){1|H<1>,1|S<4>,2|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	58.7130	0.000	1	58.7130	0.000	1	59.1123	0.137	3	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6]N[6,6]N[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]N[6,6]N[6])(C[3]C[3]HH)2(H){1|C<4>,2|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	59.1795	0.000	1	59.1795	0.000	1	59.1123	0.137	3	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	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]-4:F-1:H-1:	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)	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){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>}	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H){2|C<3>}	58.4639	0.000	1	58.4639	0.000	1	58.4639	0.000	1	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	58.2063	0.230	2	58.2063	0.053	2	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6,6a]C[6a])(C[3]C[3]HH)2(H){1|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.2127	0.000	1	59.2127	0.000	1	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|C<4>,1|N<3>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.4048	0.000	1	59.3403	0.202	10	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.1095	0.627	4	59.3403	0.202	10	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|N<3>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.3585	0.113	2	59.3403	0.202	10	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|O<2>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.4659	0.234	2	59.3403	0.202	10	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.9114	0.000	1	59.3403	0.202	10	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(H){1|C<2>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	58.4456	0.462	2	58.4456	0.214	2	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H){1|C<4>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	58.8976	0.205	3	58.8116	0.082	5	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	58.6827	0.433	2	58.8116	0.082	5	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]O[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]O[6a])(C[3]C[3]HH)2(H){3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	57.9653	1.970	5	57.9653	3.880	5	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]S[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]S[6a])(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	59.1680	0.115	2	59.1680	0.013	2	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H){1|H<1>,1|N<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	59.7632	0.377	2	59.4934	0.290	3	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H){1|I<1>,1|N<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	58.9537	0.000	1	59.4934	0.290	3	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]N[6a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]N[6a]2)(C[3]C[3]HH)2(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	58.2852	0.308	3	58.2852	0.095	3	58.8326	0.898	33	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H){1|H<1>,1|N<2>,1|N<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	60.2655	0.088	8	60.2791	0.008	9	60.2791	0.008	9	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H){1|H<1>,2|N<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	60.3883	0.000	1	60.2791	0.008	9	60.2791	0.008	9	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|C<4>,3|C<3>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.5826	0.000	1	59.7498	0.056	2	59.7489	0.267	4	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.9171	0.000	1	59.7498	0.056	2	59.7489	0.267	4	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](N[5a]C[5a]2)(C[3]C[3]HH)2(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[5a]C[5a]2)(C[3]C[3]HH)2(H){1|Se<1>,1|C<3>,1|N<3>,1|O<1>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.1381	0.000	1	59.1381	0.000	1	59.7489	0.267	4	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,2|N<2>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	60.3578	0.000	1	60.3578	0.000	1	59.7489	0.267	4	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	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>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.9143	0.000	2	59.9143	0.000	2	60.1289	0.173	18	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	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>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.6315	0.511	2	59.6315	0.262	2	60.1289	0.173	18	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	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>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	59.6722	0.000	1	59.6722	0.000	1	60.1289	0.173	18	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	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>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.2735	0.367	13	60.2735	0.135	13	60.1289	0.173	18	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]FH)(C[3]C[3]HH)(H)	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	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>}	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>}	59.3411	0.000	1	59.3411	0.000	1	59.3411	0.000	1	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](N[6a]C[5a,6a]C[6a,6a])(C[3]C[3]HH)2(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[6a]C[5a,6a]C[6a,6a])(C[3]C[3]HH)2(H){1|S<2>,3|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.2893	0.000	1	60.2893	0.000	1	60.2988	0.086	65	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.3092	0.286	63	60.3092	0.082	63	60.2988	0.086	65	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](N[6a]C[6a]2)(C[3]C[3]HH)2(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[6a]C[6a]2)(C[3]C[3]HH)2(H){1|C<3>,1|N<3>,2|O<1>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.6532	0.000	1	59.6532	0.000	1	60.2988	0.086	65	59.6892	0.744	168	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	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[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[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>}	59.7981	0.000	1	59.7981	0.000	1	59.4832	0.181	16	59.6529	0.319	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	58.9051	0.379	2	58.9051	0.143	2	59.4832	0.181	16	59.6529	0.319	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.8750	0.000	1	59.8750	0.000	1	59.4832	0.181	16	59.6529	0.319	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.6984	0.070	2	59.6984	0.005	2	59.4832	0.181	16	59.6529	0.319	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.1919	0.000	1	59.1919	0.000	1	59.4832	0.181	16	59.6529	0.319	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.4005	0.221	3	59.4005	0.049	3	59.4832	0.181	16	59.6529	0.319	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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[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[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>}	59.3919	0.376	2	59.3919	0.142	2	59.4832	0.181	16	59.6529	0.319	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.6684	0.595	4	59.6684	0.353	4	59.4832	0.181	16	59.6529	0.319	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:1:1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	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[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[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>}	60.4313	0.000	2	60.4313	0.000	2	60.4313	0.000	2	59.6529	0.319	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:1:1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](N[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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[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[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>}	60.8113	0.000	1	60.8113	0.000	1	60.8113	0.000	1	59.6529	0.319	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:2:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	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>}	60.5858	0.261	2	60.5858	0.068	2	60.5858	0.068	2	60.5858	0.068	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:2:2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	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>}	61.4318	0.000	1	61.4318	0.000	1	61.0589	0.062	6	61.0589	0.062	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:2:2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	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>}	61.1208	0.016	3	61.1208	0.000	3	61.0589	0.062	6	61.0589	0.062	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:2:2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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[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[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>}	60.8293	0.000	1	60.7796	0.005	2	61.0589	0.062	6	61.0589	0.062	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:2:2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	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>}	60.7298	0.000	1	60.7796	0.005	2	61.0589	0.062	6	61.0589	0.062	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:3:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	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>}	60.9509	0.000	1	60.9509	0.000	1	60.7026	0.352	6	60.7026	0.352	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:3:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	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>}	60.5012	0.000	1	60.5012	0.000	1	60.7026	0.352	6	60.7026	0.352	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:3:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){1|Br<1>,1|H<1>,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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	61.0315	0.000	1	61.0564	0.001	2	60.7026	0.352	6	60.7026	0.352	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:3:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	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>}	61.0814	0.000	1	61.0564	0.001	2	60.7026	0.352	6	60.7026	0.352	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:3:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	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>}	60.3252	1.058	2	60.3252	1.119	2	60.7026	0.352	6	60.7026	0.352	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:3:2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	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>}	61.1196	0.000	1	61.1196	0.000	1	61.1196	0.000	1	61.1196	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:3:3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(H)	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[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[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>}	59.8935	0.860	4	59.8935	0.740	4	60.2501	0.752	6	60.1795	0.500	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:3:3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	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>}	60.9633	0.122	2	60.9633	0.015	2	60.2501	0.752	6	60.1795	0.500	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:3:3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	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){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2{2|C<3>}	59.8806	0.000	2	59.8806	0.000	2	60.0383	0.075	3	60.1795	0.500	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:3:3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	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){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2{2|C<3>}	60.3536	0.000	1	60.3536	0.000	1	60.0383	0.075	3	60.1795	0.500	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:4:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	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>}	60.2556	0.000	1	60.2556	0.000	1	60.2556	0.000	1	60.2556	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:1:	4:4:4:4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	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>}	61.4419	0.741	3	61.4419	0.549	3	61.4419	0.549	3	61.4419	0.549	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:2:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.2763	0.000	1	59.2763	0.000	1	60.2325	0.423	5	60.2325	0.423	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:2:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.8963	0.000	1	59.8963	0.000	1	60.2325	0.423	5	60.2325	0.423	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:2:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	60.6469	0.000	1	60.6469	0.000	1	60.2325	0.423	5	60.2325	0.423	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:2:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[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[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>}	60.4410	0.000	1	60.4410	0.000	1	60.2325	0.423	5	60.2325	0.423	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:2:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|F<1>}	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>}	60.9018	0.000	1	60.9018	0.000	1	60.2325	0.423	5	60.2325	0.423	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:2:	4:4:3:3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H){2|C<3>,2|H<1>}	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>}	60.0846	0.000	1	60.0846	0.000	1	60.0846	0.000	1	60.0846	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:3:	4:4:1:1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5a]C[5a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[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[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>}	59.3564	0.000	1	59.3564	0.000	1	59.3564	0.000	1	59.8683	0.282	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	60.1689	0.062	2	60.1689	0.004	2	59.9973	0.154	19	59.8683	0.282	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[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[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>}	59.9262	0.000	1	59.9262	0.000	1	59.9973	0.154	19	59.8683	0.282	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.0389	0.000	1	59.0389	0.000	1	59.9973	0.154	19	59.8683	0.282	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	60.0074	0.382	8	60.0074	0.146	8	59.9973	0.154	19	59.8683	0.282	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[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[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>}	60.1623	0.298	6	60.0838	0.117	7	59.9973	0.154	19	59.8683	0.282	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.6130	0.000	1	60.0838	0.117	7	59.9973	0.154	19	59.8683	0.282	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.5785	0.000	2	59.5785	0.000	2	59.2761	0.226	5	59.8683	0.282	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	58.7747	0.243	2	58.7747	0.059	2	59.2761	0.226	5	59.8683	0.282	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.6742	0.000	1	59.6742	0.000	1	59.2761	0.226	5	59.8683	0.282	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:3:	4:4:1:1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[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[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>}	60.8909	0.000	1	60.8909	0.000	1	60.8909	0.000	1	59.8683	0.282	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:3:	4:4:2:2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-2:C-2:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H){2|C<3>,2|H<1>}	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>}	61.0530	0.000	1	61.0530	0.000	1	61.0530	0.000	1	61.0530	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:3:	4:4:3:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	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>}	61.1694	0.000	1	61.1694	0.000	1	61.1694	0.000	1	61.1694	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:3:4:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.5540	0.000	1	59.5540	0.000	1	59.5540	0.000	1	59.5540	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|Se<2>,1|C<4>,1|N<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H){1|C<3>,1|N<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	59.6449	0.000	1	59.6449	0.000	1	59.6449	0.000	1	59.4357	0.235	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H)	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){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	58.3653	0.000	1	58.3653	0.000	1	58.6302	0.058	3	59.4357	0.235	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H)	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){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	58.7627	0.100	2	58.7627	0.010	2	58.6302	0.058	3	59.4357	0.235	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	60.3116	0.387	2	60.3116	0.150	2	59.5527	0.184	12	59.4357	0.235	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	59.2863	0.000	1	59.2863	0.000	1	59.5527	0.184	12	59.4357	0.235	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	59.3312	0.179	3	59.3312	0.032	3	59.5527	0.184	12	59.4357	0.235	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	59.5062	0.297	4	59.5062	0.088	4	59.5527	0.184	12	59.4357	0.235	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|N<3>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	59.5589	0.000	1	59.5589	0.000	1	59.5527	0.184	12	59.4357	0.235	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	59.1456	0.000	1	59.1456	0.000	1	59.5527	0.184	12	59.4357	0.235	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2{2|C<3>}	59.7385	0.027	2	59.7385	0.001	2	59.7528	0.001	3	59.4357	0.235	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2{2|C<3>}	59.7816	0.000	1	59.7816	0.000	1	59.7528	0.001	3	59.4357	0.235	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2{2|C<3>}	59.3620	0.301	2	59.3620	0.090	2	59.3620	0.090	2	59.4357	0.235	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:2:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H)	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){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H){2|C<3>}	59.2949	0.000	1	59.2949	0.000	1	59.2949	0.000	1	59.2949	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:3:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H)	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){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	60.0582	0.410	3	60.0582	0.168	3	60.1138	0.125	4	60.1138	0.125	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:3:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H)	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){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	60.2805	0.000	1	60.2805	0.000	1	60.1138	0.125	4	60.1138	0.125	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:3:2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HS)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H)	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){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN){2|C<3>}	60.7488	0.000	1	60.7488	0.000	1	60.7488	0.000	1	60.7488	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:3:3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H)	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){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	60.5083	0.000	1	60.5083	0.000	1	60.5083	0.000	1	60.5083	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:1:	4:4:4:4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2{2|C<3>}	59.5571	0.000	1	59.5571	0.000	1	59.5571	0.000	1	59.5571	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:2:	4:4:3:3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:S-4:C-2:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CS)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN)	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){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2{2|C<3>}	60.2376	0.000	1	60.2376	0.000	1	60.2376	0.000	1	60.2376	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.0982	0.000	1	59.0982	0.000	1	59.5494	0.562	5	59.7283	0.641	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.0282	0.230	2	59.0282	0.053	2	59.5494	0.562	5	59.7283	0.641	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	59.8890	0.000	1	59.8890	0.000	1	59.5494	0.562	5	59.7283	0.641	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	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>}	60.7033	0.000	1	60.7033	0.000	1	59.5494	0.562	5	59.7283	0.641	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	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>}	60.6230	0.000	1	60.6230	0.000	1	60.6230	0.000	1	59.7283	0.641	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:3:	4:4:3:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	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>}	60.3150	0.000	1	60.3150	0.000	1	60.3150	0.000	1	60.3150	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:1:	4:4:4:4:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]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]H)(C[3]C[3]3)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]3)(H){3|C<4>,3|H<1>,4|C<3>}	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]H)(C[3]C[3]3)(H)2{1|H<1>,3|C<4>,4|C<3>}	59.4566	0.000	1	59.4566	0.000	1	59.4566	0.000	1	59.4566	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:2:	4:3:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-2:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC){1|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){1|N<2>,2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{1|N<2>,3|C<3>}	57.6641	0.000	1	57.6641	0.000	1	57.6641	0.000	1	57.6641	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:2:	4:3:4:2:	4:4:4:1:	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[3]-4:C-4:H-1:	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)	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H)	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>}	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H){1|S<2>,3|C<3>}	59.9080	0.000	1	59.9080	0.000	1	59.9080	0.000	1	59.9080	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:2:	4:4:3:2:	4:4:4:1:	C[6a]-3:C[3]-4:C[3]-4:O-2:	C[3]-4:C[3]-4:N-3:O-2:	C[3]-4:C[3]-4:C-4:H-1:	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)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H)	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>}	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H){2|C<3>}	59.2826	0.000	1	59.2826	0.000	1	59.2826	0.000	1	59.2826	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:2:	4:4:4:4:	4:4:4:4:	C[6a]-3:C[3]-4:C[3]-4:C-2:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(CC)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(CC){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2{2|C<3>}	58.2763	0.000	1	58.2763	0.000	1	58.2763	0.000	1	58.2763	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1: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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	59.3532	0.000	1	59.3532	0.000	1	58.5985	0.270	5	58.7695	0.228	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	58.5140	0.081	2	58.5140	0.007	2	58.5985	0.270	5	58.7695	0.228	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	57.9078	0.000	1	57.9078	0.000	1	58.5985	0.270	5	58.7695	0.228	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	58.7032	0.000	1	58.7032	0.000	1	58.5985	0.270	5	58.7695	0.228	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2{2|C<3>}	59.1742	0.321	3	59.1742	0.103	3	59.1742	0.103	3	58.7695	0.228	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:1:1:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]N[5a]C[3]C)(C[3]C[3]HH)(H)2	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[3](C[3]N[5a]C[3]C)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	58.5902	0.258	2	58.5902	0.067	2	58.5902	0.067	2	58.7695	0.228	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:2:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	59.0571	0.279	3	58.7470	0.222	5	58.7501	0.208	7	58.7501	0.208	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:2:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	58.2818	0.097	2	58.7470	0.222	5	58.7501	0.208	7	58.7501	0.208	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:2:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	58.3334	0.000	1	58.3334	0.000	1	58.7501	0.208	7	58.7501	0.208	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:2:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	59.1826	0.000	1	59.1826	0.000	1	58.7501	0.208	7	58.7501	0.208	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	58.2824	0.000	1	58.2824	0.000	1	58.3292	0.004	2	58.6730	0.162	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)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[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>}	58.3760	0.000	1	58.3760	0.000	1	58.3292	0.004	2	58.6730	0.162	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2{2|C<3>}	58.9022	0.354	3	58.9022	0.126	3	58.9022	0.126	3	58.6730	0.162	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	59.4333	0.000	1	59.4333	0.000	1	58.9968	0.111	4	58.9968	0.111	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	58.8434	0.279	2	58.8434	0.078	2	58.9968	0.111	4	58.9968	0.111	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	58.8673	0.000	1	58.8673	0.000	1	58.9968	0.111	4	58.9968	0.111	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:1:	4:4:3:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-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[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){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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H){2|C<3>}	58.0701	0.000	1	58.0701	0.000	1	58.0701	0.000	1	58.0701	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:1:	4:4:4:1:	C[6a]-3:C[3]-4:C[3]-4:N-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS)	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H){2|C<3>}	59.6884	0.000	1	59.6884	0.000	1	59.6884	0.000	1	59.6884	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:3:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	59.4916	0.287	6	59.4916	0.082	6	59.4985	0.133	8	59.4985	0.133	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:3:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	60.0275	0.000	1	60.0275	0.000	1	59.4985	0.133	8	59.4985	0.133	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:3:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	59.0108	0.000	1	59.0108	0.000	1	59.4985	0.133	8	59.4985	0.133	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:3:	4:4:4:4:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	58.1794	0.000	1	58.1794	0.000	1	58.1794	0.000	1	58.1794	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:3:4:1:	4:4:2:1:	C[6,6]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[6,6]Ge[3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3)	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H)	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){1|Ge<4>,1|C<4>,1|H<1>,4|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>}	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>}	58.4769	0.000	1	58.4769	0.000	1	57.8002	0.916	2	57.8002	0.916	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:3:4:1:	4:4:2:1:	C[6,6]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[6,6]Ge[5,3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3)	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H)	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){1|Ge<4>,1|C<4>,1|H<1>,4|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>}	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>}	57.1235	0.000	1	57.1235	0.000	1	57.8002	0.916	2	57.8002	0.916	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:P-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(PC[6a]2B)	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(PC[6a]2B){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2{2|C<3>}	58.8452	0.000	1	58.8452	0.000	1	58.8648	0.001	2	58.8648	0.001	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:P-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(PC[6a]2N)	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(PC[6a]2N){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2{2|C<3>}	58.8843	0.000	1	58.8843	0.000	1	58.8648	0.001	2	58.8648	0.001	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:2:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	60.5038	0.000	1	60.5038	0.000	1	60.5038	0.000	1	58.8659	2.025	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:2:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CH3)	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	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CH3){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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	57.9311	0.000	1	57.9311	0.000	1	58.0469	0.027	2	58.8659	2.025	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:2:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CHHO)	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	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CHHO){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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	58.1628	0.000	1	58.1628	0.000	1	58.0469	0.027	2	58.8659	2.025	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	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>}	59.6366	0.000	1	59.6366	0.000	1	58.7726	0.385	13	58.7706	0.356	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	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>}	58.7002	0.618	11	58.7002	0.382	11	58.7726	0.385	13	58.7706	0.356	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	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>}	58.7055	0.000	1	58.7055	0.000	1	58.7726	0.385	13	58.7706	0.356	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:3:1:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CH3)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CH3){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2{2|C<3>}	58.7437	0.000	1	58.7437	0.000	1	58.7437	0.000	1	58.7706	0.356	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:3:1:	4:4:2:1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3){2|C<3>,2|H<1>}	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>}	59.1257	0.667	2	59.1257	0.445	2	59.1257	0.445	2	59.1257	0.445	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:3:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(CH3)	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[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	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>}	59.6861	0.101	2	59.6861	0.010	2	59.6861	0.010	2	59.6861	0.010	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]N[5]O[5])(C[3]C[3]HH)(C[3]C[3]HP)(CH3)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(PPdCC)(H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HP)(H)2	C[3](C[5]N[5]O[5])(C[3]C[3]HH)(C[3]C[3]HP)(CH3){1|Pd<4>,2|C<4>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(PPdCC)(H){1|N<3>,1|O<2>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HP)(H)2{1|N<3>,1|O<2>}	59.4393	0.000	1	59.4393	0.000	1	59.4393	0.000	1	59.4393	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:4:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(CH3)	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[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	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>}	59.9494	0.386	2	59.9494	0.149	2	59.9494	0.149	2	59.9292	0.140	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:4:3:	4:4:1:1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:P-4:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]NP)(CH3)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PO3)(NCH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]NP)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]NP)(CH3){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PO3)(NCH){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]NP)(H)2{2|C<3>}	59.9191	0.428	4	59.9191	0.184	4	59.9191	0.184	4	59.9292	0.140	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	3:4:4:4:	4:4:4:4:	4:4:2:2:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-2:C-2:	C[3](C[6a]C[5a,6a]C[6a])(C[3]C[3]CC)2(CH3)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CN)2	C[3](C[6a]C[5a,6a]C[6a])(C[3]C[3]CC)2(CH3){1|C<3>,1|N<3>,1|O<1>,1|S<2>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CN)2{2|C<3>}	61.0479	0.000	1	61.0479	0.000	1	61.0479	0.000	1	61.0479	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:3:4:	4:3:4:1:	4:4:1:1:	C[3]-4:C[5a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[5a]C[5a]2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[5a]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[5a]C[5a]2)(C[6a]C[6a]2)(C[3]C[3]HH){1|N<3>,3|H<1>,6|C<3>}	C[3](C[3]C[5a]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(H)2{6|C<3>}	59.5808	0.000	1	59.5808	0.000	1	59.5808	0.000	1	59.5891	0.000	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:3:4:	4:3:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]HH){4|H<1>,6|C<3>}	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(H)2{6|C<3>}	59.5973	0.000	1	59.5973	0.000	1	59.5973	0.000	1	59.5891	0.000	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:3:4:	4:3:4:1:	4:4:4:1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]CH)	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]CH){4|H<1>,6|C<3>}	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H){6|C<3>}	58.8016	0.000	1	58.8016	0.000	1	58.8016	0.000	1	58.8016	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:3:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)2(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]Cl2)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(Cl)2	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)2(C[3]C[3]HH){1|Cl<1>,3|H<1>,4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]Cl2)(H)2{4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(Cl)2{4|C<3>}	57.0569	0.143	2	57.0569	0.020	2	57.0569	0.020	2	57.0569	0.020	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:3:4:	4:4:3:1:	4:4:3:1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)2(C[3]C[3]CH)	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)	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[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>}	59.6826	0.000	1	59.6826	0.000	1	59.6826	0.000	1	59.6826	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:3:4:	4:4:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH){1|C<4>,5|C<3>,5|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H){1|C<4>,1|H<1>,7|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2{1|C<4>,1|H<1>,5|C<3>}	59.3359	0.000	1	59.5037	0.021	3	59.5037	0.021	3	59.5037	0.021	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:3:4:	4:4:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH){1|C<4>,5|C<3>,5|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H){1|C<4>,2|H<1>,6|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2{1|C<4>,1|H<1>,5|C<3>}	59.5876	0.009	2	59.5037	0.021	3	59.5037	0.021	3	59.5037	0.021	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|S<4>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|N<2>,3|C<3>}	60.4775	0.529	2	60.4775	0.280	2	60.4775	0.280	2	60.0782	0.618	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)2(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	59.2797	0.000	1	59.2797	0.000	1	59.2797	0.000	1	60.0782	0.618	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H)	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)	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){1|O<2>,2|H<1>,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[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH){1|O<2>,3|C<3>}	61.7820	0.000	1	61.7820	0.000	1	61.7820	0.000	1	61.7820	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	3:4:4:2:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC){1|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{1|N<2>,3|C<3>}	60.4229	0.000	1	60.4229	0.000	1	60.4229	0.000	1	60.4229	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	3:4:4:4:	4:4:2:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6,6]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H)	C[3](C[6,6]Ge[3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3)	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){1|Ge<4>,2|H<1>,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>}	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>}	59.4394	0.000	1	59.4394	0.000	1	59.9016	0.427	2	59.9016	0.427	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	3:4:4:4:	4:4:2:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6,6]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(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)	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){1|Ge<4>,2|H<1>,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>}	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>}	60.3637	0.000	1	60.3637	0.000	1	59.9016	0.427	2	59.9016	0.427	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:3:4:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[5a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[5a]C[5a]2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[5a]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3]H)(C[5a]C[5a]2)(C[6a]C[6a]2)(C[3]C[3]HH){1|N<3>,3|H<1>,6|C<3>}	C[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(H)2{6|C<3>}	58.9056	0.000	1	58.9056	0.000	1	58.9056	0.000	1	59.2388	0.222	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:3:4:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]HH){4|H<1>,6|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(H)2{6|C<3>}	59.5720	0.000	1	59.5720	0.000	1	59.5720	0.000	1	59.2388	0.222	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:3:4:	4:4:4:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]CH)	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H)	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]CH){4|H<1>,6|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H){6|C<3>}	59.9466	0.000	1	59.9466	0.000	1	59.9466	0.000	1	59.9466	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)2(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	59.4552	0.000	1	59.5400	0.052	4	59.5400	0.052	4	59.5400	0.052	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)2(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	59.2557	0.000	1	59.5400	0.052	4	59.5400	0.052	4	59.5400	0.052	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)2(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	59.7246	0.037	2	59.5400	0.052	4	59.5400	0.052	4	59.5400	0.052	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:1:	4:4:2:2:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3]H)2(CN)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(CN)2{4|C<3>}	61.3271	0.425	2	61.3271	0.180	2	61.3271	0.180	2	61.3271	0.180	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:1:	4:4:3:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	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){2|H<1>,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[3](C[3]C[6a]C[3]H)2(CCH)(H){4|C<3>}	60.2936	1.016	2	60.2936	1.033	2	60.2780	0.532	12	60.2780	0.532	12	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:1:	4:4:3:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	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){2|H<1>,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[3](C[3]C[6a]C[3]H)2(CC[6a]O)(H){4|C<3>}	60.5500	0.915	2	60.5500	0.838	2	60.2780	0.532	12	60.2780	0.532	12	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:1:	4:4:3:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	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){2|H<1>,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[3](C[3]C[6a]C[3]H)2(CNO)(H){4|C<3>}	60.2061	0.736	8	60.2061	0.542	8	60.2780	0.532	12	60.2780	0.532	12	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:1:	4:4:3:3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H)	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){2|H<1>,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[3](C[3]C[6a]C[3]H)2(CNO)(NCH){4|C<3>}	60.3229	0.386	2	60.3229	0.149	2	60.3229	0.149	2	60.3229	0.149	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:1:	4:4:4:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)2(CHHO)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<4>,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[3](C[3]C[6a]C[3]H)2(CHHO)(H){4|C<3>}	59.3582	0.200	3	59.3257	0.160	8	59.3257	0.160	8	59.5320	0.310	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:1:	4:4:4:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)2(CHHO)(H)	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[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<4>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(CHHO)(H){4|C<3>}	59.0148	0.144	3	59.3257	0.160	8	59.3257	0.160	8	59.5320	0.310	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:1:	4:4:4:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)2(CHHO)(H)	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[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[3](C[3]C[6a]C[3]H)2(CHHO)(H){4|C<3>}	59.7435	0.598	2	59.3257	0.160	8	59.3257	0.160	8	59.5320	0.310	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:1:	4:4:4:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H)	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H){2|C<4>,3|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H){2|C<4>,3|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H){1|H<1>,7|C<3>}	59.7382	0.639	8	59.7382	0.408	8	59.7382	0.408	8	59.5320	0.310	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:2:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CN)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	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[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CN){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>}	58.8800	0.000	1	58.8800	0.000	1	58.8800	0.000	1	58.8800	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:2:	4:4:3:3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-2:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(CN)	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){2|H<1>,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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2{4|C<3>}	61.8181	0.000	1	61.8181	0.000	1	61.8181	0.000	1	61.8181	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:3:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	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[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[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>}	59.4185	0.376	9	59.4185	0.142	9	59.4185	0.142	9	59.4185	0.142	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:3:	4:4:3:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	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[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[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>}	60.0138	0.053	2	60.0138	0.003	2	60.0138	0.003	2	59.8034	0.099	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:3:	4:4:3:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HN)(H)	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[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[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>}	59.5930	0.341	2	59.5930	0.116	2	59.5930	0.116	2	59.8034	0.099	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:3:	4:4:4:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	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[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[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>}	60.4953	0.000	1	60.4953	0.000	1	60.4953	0.000	1	60.4953	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:4:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	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[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	59.2618	0.000	1	59.2618	0.000	1	59.3152	0.006	2	59.3152	0.006	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:3:4:4:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CF3)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	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[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CF3){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	59.3685	0.000	1	59.3685	0.000	1	59.3152	0.006	2	59.3152	0.006	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2{2|C<3>}	58.5981	0.000	1	58.5981	0.000	1	58.5981	0.000	1	58.7394	0.239	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2	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){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2{2|C<3>}	58.8234	0.386	5	58.7551	0.266	9	58.7551	0.266	9	58.7394	0.239	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2	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){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2{2|C<3>}	58.6697	0.702	4	58.7551	0.266	9	58.7551	0.266	9	58.7394	0.239	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	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	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>}	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>}	58.6611	0.000	1	58.6611	0.000	1	58.6611	0.000	1	58.6611	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]N[5]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(N[5]C[5]2)(H)	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){1|C<4>,2|H<1>,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[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H){1|C<4>,3|C<3>}	60.0336	0.000	1	60.0336	0.000	1	60.0336	0.000	1	60.0336	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:B[5]-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H)	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,2|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H){2|C<3>,2|C<4>}	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H){2|C<3>,2|O<2>}	60.2248	0.000	1	60.2248	0.000	1	60.2248	0.000	1	60.6630	0.384	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:Si-4:H-1:	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	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[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	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>}	61.1012	0.000	1	61.1012	0.000	1	61.1012	0.000	1	60.6630	0.384	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:3:4:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:B[5]-3:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]B[5]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH)	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(H)2	C[3](C[3]B[5]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,2|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH){2|C<3>,2|C<4>}	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(H)2{2|C<3>,2|O<2>}	59.8411	0.000	1	59.8411	0.000	1	59.8411	0.000	1	59.8411	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2{2|C<3>,3|C<4>}	59.3350	0.000	1	59.3350	0.000	1	59.3350	0.000	1	59.4368	0.188	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<4>,2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H){2|C<3>,2|C<4>,4|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{2|C<4>,3|C<3>}	59.2121	0.000	1	59.2121	0.000	1	59.6435	0.372	2	59.4368	0.188	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|N<3>,3|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H){1|C<4>,1|N<3>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|H<1>,2|C<3>,2|N<3>}	60.0748	0.000	1	60.0748	0.000	1	59.6435	0.372	2	59.4368	0.188	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3](C[3]C[3]C[5]H)(C[6a]C[6a]2)(C[3]C[3]FH)(H)	C[3](C[3]C[6a]C[3]H)(C[5]C[5]O[5]H)(C[3]C[3]FH)(H)	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){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	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>}	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>}	59.1254	0.000	1	59.1254	0.000	1	59.1254	0.000	1	59.4368	0.188	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H){2|C<3>,3|C<4>}	59.1105	0.209	2	59.1105	0.043	2	59.1105	0.043	2	59.3826	0.244	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){1|C<4>,2|C<3>,2|H<1>,2|S<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H){1|C<4>,2|C<3>,2|S<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H){2|C<3>,2|C<4>}	59.9268	0.000	1	59.9268	0.000	1	59.9268	0.000	1	59.3826	0.244	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	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[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|C<3>,2|H<1>}	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>}	60.3738	0.000	1	60.3738	0.000	1	60.3738	0.000	1	60.3738	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:1:	4:4:4:3:	4:4:4:1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:Si-4:H-1:	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	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[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|C<3>,2|H<1>}	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>}	59.6683	0.000	1	59.6683	0.000	1	59.6683	0.000	1	59.6683	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:2:	3:4:4:2:	4:4:4:1:	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[3]-4:C-4:H-1:	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)	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H)	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>}	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H){1|S<2>,3|C<3>}	59.6871	0.000	1	59.6871	0.000	1	59.6871	0.000	1	59.6871	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:2:	4:3:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:C-2:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CN)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CN){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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	58.3224	0.000	1	58.3224	0.000	1	58.3224	0.000	1	58.3224	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:2:	4:3:4:1:	4:4:3:3:	C[3]-4:C[6a]-3:C[3]-4:C-2:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(CN)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	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){2|H<1>,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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2{4|C<3>}	59.0102	0.000	1	59.0102	0.000	1	59.0102	0.000	1	59.0102	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:2:	4:3:4:3:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:N-2:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(NN)	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[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[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>}	59.3945	0.000	1	59.3945	0.000	1	59.3945	0.000	1	59.3945	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	3:4:4:1:	4:4:3:1:	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:C[3]-4:C-3:H-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[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){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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	59.9470	0.000	1	59.9470	0.000	1	59.9470	0.000	1	59.9470	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:3:4:1:	4:4:1:1:	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:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	58.5764	0.614	9	58.5764	0.377	9	58.5764	0.377	9	58.5764	0.377	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:3:4:1:	4:4:3:1:	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:C[3]-4:C-3:H-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[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){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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	59.1661	2.008	2	59.1661	4.032	2	59.1661	4.032	2	59.2829	1.389	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:3:4:1:	4:4:3:1:	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:C[3]-4:N-3:H-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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H)	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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H){4|C<3>}	59.3997	0.281	2	59.3997	0.079	2	59.3997	0.079	2	59.2829	1.389	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:3:4:1:	4:4:4:1:	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:C[3]-4:C-4:H-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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(H)	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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(H){4|C<3>}	58.4548	0.000	1	58.4548	0.000	1	58.4548	0.000	1	58.4548	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:3:4:2:	4:4:1:1:	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:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]N)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]N)(H)2{4|C<3>}	58.6755	0.000	1	58.6755	0.000	1	58.6755	0.000	1	58.6755	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:3:4:3:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:B[5]-3:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	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[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[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[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>}	58.9815	0.000	1	58.9815	0.000	1	58.9815	0.000	1	58.7168	0.140	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:3:4:3:	4:4:1:1:	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:C[3]-4:H-1:H-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[3](C[3]C[6a]B[5]C[3])(C[3]C[6a]C[3]C)(H)2	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[3](C[3]C[6a]B[5]C[3])(C[3]C[6a]C[3]C)(H)2{2|O<2>,4|C<3>}	58.4521	0.000	1	58.4521	0.000	1	58.4521	0.000	1	58.7168	0.140	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:3:4:4:	4:4:1:1:	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:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)2(H)2	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[3](C[3]C[6a]C[3]C)2(H)2{4|C<3>}	58.4220	0.022	2	58.4220	0.000	2	58.4220	0.000	2	58.3547	0.014	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:3:4:4:	4:4:1:1:	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:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2	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[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2{4|C<3>}	58.2200	0.000	1	58.2200	0.000	1	58.2200	0.000	1	58.3547	0.014	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:4:1:1:	3:4:4:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-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[3](C[5a]N[5a]O[5a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)	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[3](C[5a]N[5a]O[5a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(H){4|C<3>}	58.2994	0.000	1	58.2994	0.000	1	58.2994	0.000	1	58.2994	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2{2|C<3>}	58.1425	0.000	1	58.1425	0.000	1	58.4573	0.081	3	58.4573	0.081	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2{2|C<3>}	58.6146	0.114	2	58.6146	0.013	2	58.4573	0.081	3	58.4573	0.081	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:4:2:4:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:B[5]-3:	C[3]-4:C[3]-4:Se-2:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]SeC)(C[6a]C[6a]2)(C[3]C[3]HH)(B[5]O[5]2)	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	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>}	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>}	58.2446	0.000	1	58.2446	0.000	1	58.2446	0.000	1	58.2446	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:4:3:1:	4:4:1:1:	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:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]B[5]C[3]H)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]B[5]C[3]H)(H)2{2|C<3>,2|O<2>}	59.5172	0.857	2	59.5172	0.735	2	59.5172	0.735	2	59.2624	0.434	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:4:3:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2{2|C<3>}	59.1933	0.000	1	59.1933	0.000	1	59.1933	0.000	1	59.2624	0.434	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:4:3:1:	4:4:1:1:	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:C[3]-4:H-1:H-1:	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[3](C[3]C[6a]C[3]C)(C[3]C[3]C[6]H)(H)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[3](C[3]C[6a]C[3]C)(C[3]C[3]C[6]H)(H)2{4|C<3>}	58.4216	0.000	1	58.4216	0.000	1	58.4216	0.000	1	59.2624	0.434	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:3:	4:4:3:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:Si-3:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]SiH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]SiH)(H)2{2|C<3>}	59.6629	0.000	1	59.6629	0.000	1	59.6629	0.000	1	59.2624	0.434	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:4:	4:3:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH){2|H<1>,4|C<3>}	C[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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	60.1402	0.000	1	60.1402	0.000	1	59.9818	0.050	2	59.9818	0.050	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:4:	4:3:4:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CF3)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CF3){2|H<1>,4|C<3>}	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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	59.8234	0.000	1	59.8234	0.000	1	59.9818	0.050	2	59.9818	0.050	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:4:	4:3:4:3:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(CFHH)	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[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[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>}	58.9998	0.342	2	58.9998	0.117	2	58.9998	0.117	2	59.0031	0.059	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:4:	4:3:4:3:	4:4:1:1:	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[3]-4:H-1:H-1:	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)	C[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2	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>}	C[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2{4|C<3>}	59.0098	0.000	1	59.0098	0.000	1	59.0098	0.000	1	59.0031	0.059	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:3:4:4:	4:4:3:1:	4:4:1:1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(CH3)	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[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	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>}	58.9643	0.000	1	58.9643	0.000	1	58.9643	0.000	1	58.9643	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:3:4:4:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[6a]2C[3])(C[3]C[3]FF)(H)2	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>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]FF)(H)2{4|C<3>}	63.6782	0.000	1	63.6782	0.000	1	63.6782	0.000	1	61.3235	11.089	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:F-1:F-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]FF)(H)2	C[3](C[6a]C[6a]2)2(C[3]C[3]FF)(C[3]C[3]HH)	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{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>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(F)2{4|C<3>}	58.9689	0.000	1	58.9689	0.000	1	58.9689	0.000	1	61.3235	11.089	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:3:4:4:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C-2:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)2(C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2{4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]C[3]CH)(C[3]C[3]HH){4|C<3>,4|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H){4|C<3>}	61.1013	0.000	1	61.1013	0.000	1	61.1013	0.000	1	61.1013	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:3:4:4:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C-4:C-3:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]HH)	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{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[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH){4|C<3>}	61.6534	0.000	1	61.6534	0.000	1	61.6534	0.000	1	61.6534	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:3:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)2(H)2	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	61.6011	0.000	1	61.6011	0.000	1	61.6011	0.000	1	61.6011	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H)	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H){1|C<3>,1|S<2>}	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H){1|H<1>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2{1|C<3>,1|S<2>}	60.3596	0.000	1	60.3596	0.000	1	60.3596	0.000	1	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	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]-4:F-1:I-1:	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)	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){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>}	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I){2|C<3>}	58.7979	0.000	1	58.7979	0.000	1	58.7979	0.000	1	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2	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>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2{2|C<3>}	60.8780	0.000	1	60.8780	0.000	1	60.8780	0.000	1	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	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]-4:F-1:H-1:	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)	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){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>}	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H){2|C<3>}	62.7382	0.000	1	62.7382	0.000	1	62.7382	0.000	1	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	59.6477	1.905	4	59.7820	2.275	6	59.9581	1.732	8	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H){2|C<4>,3|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	60.0506	0.520	2	59.7820	2.275	6	59.9581	1.732	8	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5]S[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<3>}	C[3](C[5]C[5]S[5])(C[3]C[3]HH)2(H){1|B<4>,1|C<4>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<3>}	60.4863	0.070	2	60.4863	0.005	2	59.9581	1.732	8	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2{1|C<3>,1|S<2>}	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H){1|H<1>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H){1|C<3>,1|S<2>}	59.9555	0.000	1	59.9555	0.000	1	59.9555	0.000	1	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|H<1>,1|N<3>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.2480	0.319	2	60.2480	0.102	2	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,1|N<2>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	60.4902	0.026	2	60.4991	0.277	12	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|O<2>,2|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	60.5201	0.206	2	60.4991	0.277	12	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	60.4236	0.605	2	60.4991	0.277	12	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,1|S<4>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	60.1857	1.270	2	60.4991	0.277	12	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	60.7953	0.038	2	60.4991	0.277	12	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){2|C<3>,2|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	60.5795	0.791	2	60.4991	0.277	12	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H){1|C<4>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	60.5383	0.070	2	60.4245	0.034	4	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	60.3105	0.214	2	60.4245	0.034	4	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]S[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	C[3](C[5a]C[5a]S[5a])(C[3]C[3]HH)2(H){1|B<4>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	60.4415	0.269	2	60.4415	0.072	2	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a,5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[5a]N[5a,5a]N[5a])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	60.2865	0.136	4	60.2865	0.018	4	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a,6a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[5a]N[5a,6a]N[5a])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	60.7904	0.705	12	60.7904	0.497	12	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H){1|C<3>,1|H<1>,1|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	60.6743	0.370	2	60.5616	0.073	14	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H){1|C<3>,1|O<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	60.5428	0.267	12	60.5616	0.073	14	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a]O[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|O<2>}	C[3](C[5a]N[5a]O[5a])(C[3]C[3]HH)2(H){1|C<3>,1|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|O<2>}	60.6163	0.319	3	60.6163	0.102	3	60.5549	0.217	53	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[6,6a]C[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6]C[6,6a]C[6])(C[3]C[3]HH)2(H){1|N<3>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.2777	0.681	2	60.2777	0.463	2	60.4438	0.168	6	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[6]N[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[6]C[6]N[6])(C[3]C[3]HH)2(H){1|H<1>,1|S<4>,2|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	60.6435	0.430	2	60.6435	0.185	2	60.4438	0.168	6	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]N[6,6]N[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[6]N[6,6]N[6])(C[3]C[3]HH)2(H){1|C<4>,2|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	60.4103	0.233	2	60.4103	0.054	2	60.4438	0.168	6	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	60.8698	0.171	3	60.8698	0.029	3	60.4633	0.165	48	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6,6a]C[6a])(C[3]C[3]HH)2(H){1|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.3937	0.811	2	60.3937	0.658	2	60.4633	0.165	48	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|C<4>,1|N<3>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.2976	0.159	2	60.3299	0.129	20	60.4633	0.165	48	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.4452	0.423	8	60.3299	0.129	20	60.4633	0.165	48	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|N<3>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.3207	0.272	4	60.3299	0.129	20	60.4633	0.165	48	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|O<2>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.2671	0.436	4	60.3299	0.129	20	60.4633	0.165	48	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.0443	0.299	2	60.3299	0.129	20	60.4633	0.165	48	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(H){1|C<2>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.7772	0.274	4	60.7772	0.075	4	60.4633	0.165	48	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H){1|C<4>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	60.5512	0.538	6	60.5942	0.202	10	60.4633	0.165	48	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	60.6586	0.338	4	60.5942	0.202	10	60.4633	0.165	48	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]S[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	C[3](C[6a]C[6a]S[6a])(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	60.4160	0.416	4	60.4160	0.173	4	60.4633	0.165	48	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H){1|H<1>,1|N<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	60.1619	0.312	3	60.3064	0.113	5	60.4633	0.165	48	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H){1|I<1>,1|N<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	60.5232	0.314	2	60.3064	0.113	5	60.4633	0.165	48	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H){1|H<1>,1|N<2>,1|N<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	59.8673	0.205	16	59.8673	0.042	16	59.8673	0.042	16	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|C<4>,3|C<3>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.2087	0.296	2	60.1251	0.047	4	60.1255	0.092	8	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.0414	0.161	2	60.1251	0.047	4	60.1255	0.092	8	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[5a]C[5a]2)(C[3]C[3]HH)2(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[5a]C[5a]2)(C[3]C[3]HH)2(H){1|Se<1>,1|C<3>,1|N<3>,1|O<1>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.4309	0.353	2	60.4309	0.125	2	60.1255	0.092	8	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,2|N<2>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	59.8211	0.091	2	59.8211	0.008	2	60.1255	0.092	8	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	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>}	60.0428	0.248	4	60.0428	0.062	4	59.9356	0.277	36	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	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>}	60.1843	0.359	4	60.1843	0.129	4	59.9356	0.277	36	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	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>}	60.1639	0.556	2	60.1639	0.309	2	59.9356	0.277	36	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	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>}	59.8632	0.576	26	59.8632	0.331	26	59.9356	0.277	36	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]FH)(C[3]C[3]HH)(H)	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{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>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H){2|C<3>}	59.7809	0.000	1	59.7809	0.000	1	59.7809	0.000	1	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[6a]C[5a,6a]C[6a,6a])(C[3]C[3]HH)2(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[6a]C[5a,6a]C[6a,6a])(C[3]C[3]HH)2(H){1|S<2>,3|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.8554	1.172	2	59.8554	1.372	2	59.8509	0.172	129	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.8457	0.406	125	59.8457	0.165	125	59.8509	0.172	129	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[6a]C[6a]2)(C[3]C[3]HH)2(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[6a]C[6a]2)(C[3]C[3]HH)2(H){1|C<3>,1|N<3>,2|O<1>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.1734	0.046	2	60.1734	0.002	2	59.8509	0.172	129	60.1091	0.331	310	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	61.2170	0.000	1	61.2170	0.000	1	61.6528	0.254	16	61.4458	0.476	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H){2|C<3>}	61.1899	0.537	2	61.1899	0.288	2	61.6528	0.254	16	61.4458	0.476	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H){2|C<3>}	61.1729	0.000	1	61.1729	0.000	1	61.6528	0.254	16	61.4458	0.476	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H){2|C<3>}	61.8162	0.240	2	61.8162	0.058	2	61.6528	0.254	16	61.4458	0.476	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H){2|C<3>}	61.5345	0.000	1	61.5345	0.000	1	61.6528	0.254	16	61.4458	0.476	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	61.7425	0.530	3	61.7425	0.281	3	61.6528	0.254	16	61.4458	0.476	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H){2|C<3>}	61.9830	0.894	2	61.9830	0.800	2	61.6528	0.254	16	61.4458	0.476	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	61.8286	0.525	4	61.8286	0.275	4	61.6528	0.254	16	61.4458	0.476	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	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{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[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	60.6035	0.000	2	60.6035	0.000	2	60.6035	0.000	2	61.4458	0.476	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](N[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	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{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[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	59.8174	0.000	1	59.8174	0.000	1	59.8174	0.000	1	61.4458	0.476	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:2:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC){2|C<3>}	63.2935	0.000	1	63.2935	0.000	1	62.5713	0.604	5	62.5713	0.604	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:2:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN){2|C<3>}	63.4493	0.000	1	63.4493	0.000	1	62.5713	0.604	5	62.5713	0.604	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:2:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN){2|C<3>}	62.2643	0.000	1	62.2643	0.000	1	62.5713	0.604	5	62.5713	0.604	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:2:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN){2|C<3>}	62.2351	0.000	1	62.2351	0.000	1	62.5713	0.604	5	62.5713	0.604	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:2:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN){2|C<3>}	61.6145	0.000	1	61.6145	0.000	1	62.5713	0.604	5	62.5713	0.604	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[5a]C[5a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	62.7764	0.000	1	62.7764	0.000	1	62.7764	0.000	1	61.8400	0.237	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO){2|C<3>}	61.1504	0.275	2	61.1504	0.076	2	61.8691	0.254	19	61.8400	0.237	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2{2|C<3>}	61.5735	0.000	1	61.5735	0.000	1	61.8691	0.254	19	61.8400	0.237	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO){2|C<3>}	62.7267	0.000	1	62.7267	0.000	1	61.8691	0.254	19	61.8400	0.237	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO){2|C<3>}	62.0968	0.448	8	62.0968	0.201	8	61.8691	0.254	19	61.8400	0.237	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	61.7576	0.366	6	61.7338	0.116	7	61.8691	0.254	19	61.8400	0.237	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	61.5912	0.000	1	61.7338	0.116	7	61.8691	0.254	19	61.8400	0.237	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO){2|C<3>}	61.6294	0.000	2	61.6294	0.000	2	61.6210	0.015	5	61.8400	0.237	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH){2|C<3>}	61.6761	0.192	2	61.6761	0.037	2	61.6210	0.015	5	61.8400	0.237	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH){2|C<3>}	61.4941	0.000	1	61.4941	0.000	1	61.6210	0.015	5	61.8400	0.237	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	61.4469	0.000	1	61.4469	0.000	1	61.4469	0.000	1	61.8400	0.237	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:3:4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH){2|C<3>}	61.1653	0.000	1	61.1653	0.000	1	61.1653	0.000	1	61.1653	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:1:	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]-4:C-4:H-1:	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)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H)	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>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H){2|C<3>}	62.0060	0.000	1	62.0060	0.000	1	61.5395	0.182	3	60.7078	0.360	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:1:	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]-4:C-4:H-1:	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)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H)	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>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H){2|C<3>}	61.3062	0.192	2	61.3062	0.037	2	61.5395	0.182	3	60.7078	0.360	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|Se<2>,1|C<4>,1|N<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H){1|C<3>,1|N<2>}	60.5647	0.000	1	60.5647	0.000	1	60.5647	0.000	1	60.7078	0.360	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H){2|C<3>}	59.5474	0.068	2	59.5474	0.005	2	60.4499	0.330	12	60.7078	0.360	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H){2|C<3>}	61.1723	0.000	1	61.1723	0.000	1	60.4499	0.330	12	60.7078	0.360	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H){2|C<3>}	60.5743	0.283	3	60.5743	0.080	3	60.4499	0.330	12	60.7078	0.360	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	60.7325	0.435	4	60.7325	0.190	4	60.4499	0.330	12	60.7078	0.360	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|N<3>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H){2|C<3>}	59.8602	0.000	1	59.8602	0.000	1	60.4499	0.330	12	60.7078	0.360	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H){2|C<3>}	60.6178	0.000	1	60.6178	0.000	1	60.4499	0.330	12	60.7078	0.360	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:P-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H){2|C<3>}	60.6212	0.073	2	60.6212	0.005	2	60.7167	0.030	3	60.7078	0.360	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:P-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H){2|C<3>}	60.9078	0.000	1	60.9078	0.000	1	60.7167	0.030	3	60.7078	0.360	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H){2|C<3>}	61.0660	0.014	2	61.0660	0.000	2	61.0660	0.000	2	60.7078	0.360	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO){2|C<3>}	61.9169	0.000	1	61.9169	0.000	1	61.6264	0.170	4	61.6818	0.143	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO){2|C<3>}	61.2943	0.258	2	61.2943	0.066	2	61.6264	0.170	4	61.6818	0.143	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	62.0000	0.000	1	62.0000	0.000	1	61.6264	0.170	4	61.6818	0.143	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:1:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:P-4:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CP)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO){2|C<3>}	61.9036	0.000	1	61.9036	0.000	1	61.9036	0.000	1	61.6818	0.143	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	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>}	60.3234	0.304	2	60.3234	0.092	2	60.7008	0.236	10	60.6152	0.182	20	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	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>}	60.7430	0.395	4	60.7430	0.156	4	60.7008	0.236	10	60.6152	0.182	20	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	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>}	61.0461	1.008	2	61.0461	1.016	2	60.7008	0.236	10	60.6152	0.182	20	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	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>}	60.6484	0.112	2	60.6484	0.013	2	60.7008	0.236	10	60.6152	0.182	20	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:I-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2{2|C<3>}	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>}	60.2515	0.185	3	60.2515	0.034	3	60.2515	0.034	3	60.6152	0.182	20	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	N[5a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]N[5a]C[3]C)(C[3]C[3]HH)(H)2	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[3](C[3]N[5a]C[3]C)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	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>}	60.7049	0.302	4	60.7049	0.091	4	60.7049	0.091	4	60.6152	0.182	20	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:I-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I)	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I){2|C<3>}	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>}	60.5743	0.489	3	60.5743	0.239	3	60.5743	0.239	3	60.6152	0.182	20	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{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>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	60.3352	0.205	3	60.6095	0.162	5	60.5341	0.149	7	60.5341	0.149	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{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>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	61.0209	0.033	2	60.6095	0.162	5	60.5341	0.149	7	60.5341	0.149	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{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>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H){2|C<3>}	60.6166	0.000	1	60.6166	0.000	1	60.5341	0.149	7	60.5341	0.149	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{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>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H){2|C<3>}	60.0749	0.000	1	60.0749	0.000	1	60.5341	0.149	7	60.5341	0.149	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H){2|C<3>}	62.0548	0.000	1	62.0548	0.000	1	61.9647	0.016	2	61.3299	0.429	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H){1|C<3>,1|N<2>}	61.8746	0.000	1	61.8746	0.000	1	61.9647	0.016	2	61.3299	0.429	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2{2|C<3>}	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>}	60.9067	0.421	3	60.9067	0.178	3	60.9067	0.178	3	61.3299	0.429	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	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>}	60.2717	0.000	1	60.2717	0.000	1	60.8600	0.204	4	60.8600	0.204	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	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>}	60.9297	0.231	2	60.9297	0.053	2	60.8600	0.204	4	60.8600	0.204	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	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>}	61.3089	0.000	1	61.3089	0.000	1	60.8600	0.204	4	60.8600	0.204	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:C-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	61.7838	0.241	6	61.7838	0.058	6	61.8037	0.053	8	61.8037	0.053	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:C-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO){2|C<3>}	62.0561	0.000	1	62.0561	0.000	1	61.8037	0.053	8	61.8037	0.053	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:C-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH){2|C<3>}	61.6709	0.000	1	61.6709	0.000	1	61.8037	0.053	8	61.8037	0.053	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:3:	4:4:4:4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO){2|C<3>}	62.7848	0.000	1	62.7848	0.000	1	62.7848	0.000	1	62.7848	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:P-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(PC[6a]2B)	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(PC[6a]2B){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2{2|C<3>}	60.5774	0.028	2	60.5774	0.001	2	60.5677	0.023	4	60.5677	0.023	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:P-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(PC[6a]2N)	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(PC[6a]2N){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2{2|C<3>}	60.5579	0.261	2	60.5579	0.068	2	60.5677	0.023	4	60.5677	0.023	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-2:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(H){2|C<3>}	60.8852	0.000	1	60.8852	0.000	1	60.8852	0.000	1	60.4395	0.378	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CH3)	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{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>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	59.7385	0.000	1	59.7385	0.000	1	60.2167	0.457	2	60.4395	0.378	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CHHO)	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{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>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	60.6948	0.000	1	60.6948	0.000	1	60.2167	0.457	2	60.4395	0.378	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	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{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H){2|C<3>}	60.4027	0.000	1	60.4027	0.000	1	62.6047	0.582	13	62.5050	0.677	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	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{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	62.8372	0.377	11	62.8372	0.142	11	62.6047	0.582	13	62.5050	0.677	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	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{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H){2|C<3>}	62.2492	0.000	1	62.2492	0.000	1	62.6047	0.582	13	62.5050	0.677	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CH3)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CH3){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H){2|C<3>}	61.2096	0.000	1	61.2096	0.000	1	61.2096	0.000	1	62.5050	0.677	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-3:N-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CN)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(CH3)	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{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH){2|C<3>}	61.5767	0.057	2	61.5767	0.003	2	61.5767	0.003	2	61.5767	0.003	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:P-4:H-1:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HP)(H)2	C[3](C[5]N[5]O[5])(C[3]C[3]HH)(C[3]C[3]HP)(CH3)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(PPdCC)(H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HP)(H)2{1|N<3>,1|O<2>}	C[3](C[5]N[5]O[5])(C[3]C[3]HH)(C[3]C[3]HP)(CH3){1|Pd<4>,2|C<4>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(PPdCC)(H){1|N<3>,1|O<2>}	60.7125	0.000	1	60.7125	0.000	1	60.7125	0.000	1	60.7125	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:P-4:C-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CP)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(CH3)	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{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH){2|C<3>}	61.8498	0.382	2	61.8498	0.146	2	61.8498	0.146	2	61.6773	0.220	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	3:4:4:4:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:P-4:N-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]NP)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]NP)(CH3)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PO3)(NCH)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]NP)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]NP)(CH3){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PO3)(NCH){2|C<3>}	61.5911	0.536	4	61.5911	0.288	4	61.5911	0.288	4	61.6773	0.220	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:3:4:	4:3:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[5a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[5a]C[5a]2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[5a]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(H)2{6|C<3>}	C[3](C[3]C[6a]C[3]H)(C[5a]C[5a]2)(C[6a]C[6a]2)(C[3]C[3]HH){1|N<3>,3|H<1>,6|C<3>}	C[3](C[3]C[5a]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,6|C<3>}	61.5136	0.000	1	61.5136	0.000	1	61.5136	0.000	1	61.5136	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:3:4:	4:4:1:1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(Cl)2	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)2(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]Cl2)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(Cl)2{4|C<3>}	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)2(C[3]C[3]HH){1|Cl<1>,3|H<1>,4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]Cl2)(H)2{4|C<3>}	62.0202	0.342	2	62.0202	0.117	2	62.0202	0.117	2	61.4715	0.519	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:3:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]Cl2)(H)2	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)2(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(Cl)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]Cl2)(H)2{4|C<3>}	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)2(C[3]C[3]HH){1|Cl<1>,3|H<1>,4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(Cl)2{4|C<3>}	60.9228	0.485	2	60.9228	0.235	2	60.9228	0.235	2	61.4715	0.519	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	3:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|N<2>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|S<4>,4|C<3>}	61.5805	0.332	2	61.5805	0.110	2	61.5805	0.110	2	61.5805	0.110	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	3:4:4:2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-2:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{1|N<2>,3|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC){1|H<1>,4|C<3>}	61.9130	0.000	1	61.9130	0.000	1	61.9130	0.000	1	61.9130	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:3:3:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(H)2{6|C<3>}	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]HH){4|H<1>,6|C<3>}	60.8307	0.000	1	60.8307	0.000	1	60.8307	0.000	1	60.8307	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)2(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	61.2891	0.000	1	60.9200	0.272	2	60.9200	0.272	2	60.9200	0.272	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)2(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	60.5509	0.000	1	60.9200	0.272	2	60.9200	0.272	2	60.9200	0.272	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2	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>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2{2|C<3>}	60.9264	0.221	5	61.1266	0.126	9	61.1266	0.126	9	60.6303	0.434	20	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2	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>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2{2|C<3>}	61.3770	0.347	4	61.1266	0.126	9	61.1266	0.126	9	60.6303	0.434	20	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H){2|C<3>}	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2{2|C<3>}	61.0897	0.000	1	61.0897	0.000	1	61.0897	0.000	1	60.6303	0.434	20	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	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{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>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2{2|C<3>}	60.2502	0.217	5	60.1183	0.293	9	60.1183	0.293	9	60.6303	0.434	20	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	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{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>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2{2|C<3>}	59.9534	0.808	4	60.1183	0.293	9	60.1183	0.293	9	60.6303	0.434	20	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2{2|C<3>}	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H){2|C<3>}	60.3122	0.000	1	60.3122	0.000	1	60.3122	0.000	1	60.6303	0.434	20	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)2	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	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{2|C<3>,2|C<4>}	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>}	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>}	60.5610	0.000	1	60.5610	0.000	1	60.5610	0.000	1	60.5610	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:4:3:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:B[5]-3:C-4:	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(H)2	C[3](C[3]B[5]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH)	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(H)2{2|C<3>,2|O<2>}	C[3](C[3]B[5]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,2|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH){2|C<3>,2|C<4>}	61.3176	0.000	1	61.3176	0.000	1	61.3176	0.000	1	61.3176	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{2|C<4>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<4>,2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H){2|C<3>,2|C<4>,4|H<1>}	58.1141	0.000	1	58.1141	0.000	1	58.9009	1.238	2	58.9009	1.238	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|H<1>,2|C<3>,2|N<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|N<3>,3|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H){1|C<4>,1|N<3>,4|C<3>}	59.6876	0.000	1	59.6876	0.000	1	58.9009	1.238	2	58.9009	1.238	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:1:	4:4:4:3:	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]-4:C-4:C-3:	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)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO){2|C<3>}	61.3256	0.000	1	61.3256	0.000	1	61.3256	0.000	1	61.3256	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:2:	4:3:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-2:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CN)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CN){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>}	62.7976	0.000	1	62.7976	0.000	1	62.7976	0.000	1	62.7976	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:3:	3:4:4:1:	C[3]-4:C[3]-4:H-1:H-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](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]C)(H)2	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[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[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>}	62.5918	0.000	1	62.5918	0.000	1	62.5918	0.000	1	62.5918	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:3:	4:3:4:1:	C[3]-4:C[3]-4:H-1:H-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](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	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>}	62.0051	0.537	9	62.0051	0.288	9	62.0051	0.288	9	62.0051	0.288	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:3:	4:3:4:2:	C[3]-4:C[3]-4:H-1:H-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](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]N)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]N)(H)2{4|C<3>}	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>}	61.9301	0.000	1	61.9301	0.000	1	61.9301	0.000	1	61.9301	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:3:	4:3:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:B[5]-3:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3](C[3]C[6a]B[5]C[3])(C[3]C[6a]C[3]C)(H)2	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[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{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[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>}	62.5664	0.000	1	62.5664	0.000	1	62.5664	0.000	1	62.5664	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:3:	4:4:1:1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2{2|C<3>}	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>}	60.8740	0.000	1	60.8740	0.000	1	61.0447	0.092	3	60.7714	0.211	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:3:	4:4:1:1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2{2|C<3>}	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>}	61.1301	0.374	2	61.1301	0.140	2	61.0447	0.092	3	60.7714	0.211	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2{2|C<3>}	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>}	60.9835	0.000	1	60.9835	0.000	1	60.4980	0.211	3	60.7714	0.211	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2{2|C<3>}	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>}	60.2553	0.260	2	60.2553	0.068	2	60.4980	0.211	3	60.7714	0.211	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:3:	4:4:2:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:B[5]-3:	C[3]-4:C[3]-4:Se-2:C-4:	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]SeC)(H)2	C[3](C[3]C[3]SeC)(C[6a]C[6a]2)(C[3]C[3]HH)(B[5]O[5]2)	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{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>}	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]HH)(SeC[6a])(CCHH){2|C<3>,2|O<2>}	61.6588	0.000	1	61.6588	0.000	1	61.6588	0.000	1	61.6588	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:3:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-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](C[3]C[6a]C[3]C)(C[3]B[5]C[3]H)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]B[5]C[3]H)(H)2{2|C<3>,2|O<2>}	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>}	61.4641	0.377	2	61.4641	0.142	2	61.4641	0.142	2	61.3192	0.078	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:3:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:Br-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br){2|C<3>}	61.1138	0.000	1	61.1138	0.000	1	61.1138	0.000	1	61.3192	0.078	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:3:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:Si-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]SiH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]SiH)(H)2{2|C<3>}	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>}	61.2347	0.000	1	61.2347	0.000	1	61.2347	0.000	1	61.3192	0.078	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:4:	4:3:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH){2|H<1>,4|C<3>}	C[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>}	60.5980	0.000	1	60.5980	0.000	1	60.7031	0.022	2	60.7031	0.022	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:4:	4:3:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CF3)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CF3){2|H<1>,4|C<3>}	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>}	60.8081	0.000	1	60.8081	0.000	1	60.7031	0.022	2	60.7031	0.022	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:4:	4:3:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3](C[3]C[6a]C[3]C)2(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(CFHH)	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{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[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>}	62.5782	0.364	2	62.5782	0.133	2	62.5782	0.133	2	62.6422	0.079	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:4:	4:3:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:Si-4:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2	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)	C[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2{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[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>}	62.7702	0.000	1	62.7702	0.000	1	62.7702	0.000	1	62.6422	0.079	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:3:4:4:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:C[3]-4:C-3:Br-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(CH3)	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{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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br){2|C<3>}	60.7005	0.000	1	60.7005	0.000	1	60.7005	0.000	1	60.7005	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	3:3:4:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[5]-3:C[3]-4:C[3]-4:	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2	C[3](C[5]N[5]O[5])2(C[3]C[3]HH)2	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2{2|N<3>,2|O<2>}	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2{2|N<3>,2|O<2>}	C[3](C[5]N[5]O[5])2(C[3]C[3]HH)2{1|Ni<4>,4|C<4>}	61.5820	0.634	4	61.5820	0.402	4	61.5820	0.402	4	61.5820	0.402	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	3:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5]P[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|P<5>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|P<5>}	C[3](C[5]C[5]P[5])(C[3]C[3]HH)2(H){1|O<2>,5|C<3>}	60.2514	0.369	2	60.2514	0.137	2	60.2514	0.137	2	60.7594	0.994	22	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	3:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	60.6376	0.005	2	60.6376	0.000	2	60.6376	0.000	2	60.7594	0.994	22	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	3:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]O[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	C[3](C[6a]C[6a]O[6a])(C[3]C[3]HH)2(H){3|C<3>}	61.0173	1.381	10	61.0173	1.907	10	60.9574	1.178	16	60.7594	0.994	22	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	3:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]N[6a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	C[3](C[6a]N[6a]2)(C[3]C[3]HH)2(H){2|C<3>}	60.8574	0.284	6	60.8574	0.080	6	60.9574	1.178	16	60.7594	0.994	22	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	3:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	N[5]-3:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H){1|H<1>,2|N<3>}	59.8059	0.292	2	59.8059	0.085	2	59.8059	0.085	2	60.7594	0.994	22	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC)(H)	60.5056	1.116	73	60.5056	1.246	73	60.5473	1.247	76	60.5361	1.153	84	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6])(H)	61.8795	0.079	2	61.8795	0.006	2	60.5473	1.247	76	60.5361	1.153	84	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN)(H)	60.9321	0.000	1	60.9321	0.000	1	60.5473	1.247	76	60.5361	1.153	84	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-2:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC)(H)	60.4292	0.538	8	60.4292	0.290	8	60.4292	0.290	8	60.5361	1.153	84	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:2:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:I-2:C-3:	C[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(IC[6a])(COO)	61.3342	1.002	2	61.3342	1.004	2	61.3342	1.004	2	61.3342	1.004	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:2:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-2:C-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	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	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(SC[6a])(CCHO)	60.1552	0.093	4	60.1552	0.009	4	60.1552	0.009	4	60.1552	0.009	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCC)(H)	60.4014	0.452	2	60.4014	0.204	2	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCH)(H)	60.8022	0.460	10	60.8022	0.211	10	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCI)(H)	58.1578	0.349	2	58.1578	0.122	2	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCO)(H)	60.8253	0.385	22	60.8253	0.148	22	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCS)(H)	60.1408	0.029	2	60.1408	0.001	2	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	60.2714	1.380	20	60.2714	1.905	20	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[4]O)(H)	61.0791	0.703	6	61.0791	0.495	6	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[5]H)(H)	60.6488	0.180	6	60.6488	0.032	6	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[5]O)(H)	61.1611	0.639	4	61.1611	0.408	4	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[5a]C)(H)	60.6518	1.167	2	60.6518	1.361	2	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	60.7966	0.316	8	60.7966	0.100	8	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]N[5])(H)	60.3952	0.236	2	60.3952	0.056	2	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]O)(H)	60.7645	0.610	2	60.7645	0.372	2	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	61.0968	0.629	4	61.0968	0.396	4	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	60.7962	0.507	4	60.7962	0.258	4	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNN)(H)	60.7685	0.285	4	60.7685	0.081	4	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNO)(H)	60.7979	0.358	24	60.7979	0.128	24	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN[6]O)(H)	60.8221	0.198	4	60.8221	0.039	4	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(COO)(H)	60.7942	0.281	29	60.7942	0.079	29	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CSeC)(H)	60.7138	0.324	2	60.7138	0.105	2	60.7016	0.484	159	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCC)(H)	60.0889	0.231	9	60.0889	0.053	9	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCH)(H)	59.6072	1.022	8	59.6072	1.044	8	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCS)(H)	60.0242	0.416	4	60.0242	0.173	4	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[5]Pd)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[5]Pd)(H)	60.0459	0.451	4	60.0459	0.204	4	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6]H)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6]H)(H)	59.8655	0.543	4	59.8655	0.294	4	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	59.7404	0.319	24	59.7404	0.102	24	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	59.8783	0.211	2	59.8783	0.045	2	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	59.8882	0.393	12	59.8882	0.154	12	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCoC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCoC)(H)	60.1312	0.493	6	60.1312	0.243	6	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCuC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCuC)(H)	60.2925	0.322	8	60.2925	0.104	8	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NHS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NHS)(H)	59.8186	0.539	2	59.8186	0.290	2	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NNiC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NNiC)(H)	59.9561	0.624	2	59.9561	0.390	2	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NPP)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NPP)(H)	59.9534	0.172	2	59.9534	0.030	2	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NSS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NSS)(H)	60.4990	0.006	2	60.4990	0.000	2	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NZnC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NZnC)(H)	60.0818	0.561	24	60.0818	0.314	24	59.9569	0.252	113	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:P-3:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)2(PC[6a]N)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)2(PC[6a]N)(H)	60.3727	0.387	2	60.3727	0.149	2	60.3727	0.149	2	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S[6]-3:H-1:	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)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{2|N<2>}	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2{2|N<2>}	C[3](C[3]C[3]HH)2(S[6]N[6]2)(H){2|C<3>}	60.4288	0.275	2	60.4288	0.076	2	60.4288	0.076	2	60.3923	0.515	276	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNO)(CN)	61.4333	0.194	2	61.4333	0.038	2	61.4333	0.038	2	60.4448	0.472	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:O-2:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCP)(OH)	59.7364	0.053	2	59.7364	0.003	2	60.1153	0.132	6	60.4448	0.472	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:O-2:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNO)(ON)	60.2927	0.295	2	60.2927	0.087	2	60.1153	0.132	6	60.4448	0.472	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:O-2:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(COO)(OH)	60.3167	0.371	2	60.3167	0.138	2	60.1153	0.132	6	60.4448	0.472	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCN)(CNO)	61.1519	0.686	2	61.1519	0.471	2	61.1969	0.271	30	60.7621	0.341	62	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCO)(COO)	61.3117	0.468	2	61.3117	0.219	2	61.1969	0.271	30	60.7621	0.341	62	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	61.2383	0.342	2	61.2383	0.117	2	61.1969	0.271	30	60.7621	0.341	62	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	61.0214	0.177	2	61.0214	0.032	2	61.1969	0.271	30	60.7621	0.341	62	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	60.7963	0.219	2	60.7963	0.048	2	61.1969	0.271	30	60.7621	0.341	62	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(COO)2	61.2434	0.585	20	61.2434	0.343	20	61.1969	0.271	30	60.7621	0.341	62	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCH)(NOO)	60.4562	0.320	2	60.4562	0.102	2	60.3545	0.064	32	60.7621	0.341	62	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:3:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNO)(NCH)	60.3477	0.253	30	60.3477	0.064	30	60.3545	0.064	32	60.7621	0.341	62	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CAmOO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CAmOO)(H)	60.8035	0.413	5	60.8035	0.170	5	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCCH)(H)	60.0303	0.327	8	60.0303	0.107	8	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	60.0458	0.605	16	60.0458	0.366	16	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHN)(H)	61.0163	0.728	4	61.0163	0.531	4	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHO)(H)	60.0073	0.126	4	60.0073	0.016	4	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	60.0448	0.384	4	60.0448	0.147	4	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	60.0260	0.450	4	60.0260	0.203	4	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	59.9862	0.478	16	59.9862	0.229	16	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]CP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]CP)(H)	60.2187	0.982	2	60.2187	0.965	2	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]HH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]HH)(H)	60.1733	0.670	2	60.1733	0.449	2	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	60.2323	0.151	2	60.2323	0.023	2	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	59.8175	0.814	8	59.8175	0.663	8	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	59.9683	1.115	14	59.9683	1.243	14	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CP)(H)	60.1551	0.487	2	60.1551	0.237	2	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	59.6688	0.182	2	59.6688	0.033	2	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CH3)(H)	62.3268	4.527	2	62.3268	20.496	2	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHN)(H)	59.9581	0.311	14	59.9581	0.097	14	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	60.0813	0.669	26	60.0813	0.448	26	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHP)(H)	60.2636	0.431	4	60.2636	0.186	4	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNPP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNPP)(H)	60.1146	0.257	2	60.1146	0.066	2	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	60.1046	0.692	26	60.1046	0.479	26	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN[6]RuC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN[6]RuC)(H)	60.4258	1.607	2	60.4258	2.583	2	60.1135	0.606	169	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]HH)2(C[5]C[5]2H)(H){1|C<4>,2|C<3>,2|H<1>}	60.0015	0.367	2	60.0015	0.134	2	60.0015	0.134	2	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-4:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NH3)(H)	59.6820	0.666	41	59.6820	0.444	41	59.6820	0.444	41	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:P-4:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)2(PC[6a]CS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)2(PC[6a]CS)(H)	60.6475	0.058	2	60.6475	0.003	2	60.6475	0.003	2	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	60.2538	0.268	2	60.2538	0.072	2	60.2538	0.072	2	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6a]N[5,6]C)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	C[3](C[5]C[5,6a]N[5,6]C)(C[3]C[3]HH)2(H){4|C<3>}	60.6109	0.186	2	60.6109	0.034	2	60.3511	0.469	4	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5]N[5]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[5]C[5]N[5]H)(C[3]C[3]HH)2(H){1|S<4>,2|C<3>,2|H<1>}	60.0913	1.049	2	60.0913	1.101	2	60.3511	0.469	4	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:Br-1:	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2	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{1|O<2>,2|C<3>}	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2{1|O<2>,2|C<3>}	C[3](C[6]C[6,6a]C[6a]O[6])(C[3]C[3]HH)2(Br){5|C<3>}	59.6364	0.041	2	59.6364	0.002	2	59.6364	0.002	2	60.0388	0.583	222	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)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	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]CH)(ON)	59.6330	0.242	2	59.6330	0.059	2	59.6330	0.059	2	59.7367	0.029	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:O-2:	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	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{1|O<2>,2|C<4>}	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	C[3](C[3]C[3]2O)(C[3]C[3]HH)2(OC){4|H<1>}	59.8058	0.105	3	59.8058	0.011	3	59.8058	0.011	3	59.7367	0.029	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHO)(COO)	60.8892	1.200	2	60.8892	1.439	2	60.8892	1.439	2	60.5076	0.316	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:N-3:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHN)(NOO)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHN)(NOO)	60.8394	0.541	4	60.8394	0.292	4	60.8394	0.292	4	60.5076	0.316	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-4:C-3:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(NFeHH)(COO)	60.1924	0.379	2	60.1924	0.144	2	60.1924	0.144	2	60.5076	0.316	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-4:C-3:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	60.3511	0.242	4	60.3511	0.058	4	60.3511	0.058	4	60.5076	0.316	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:N-3:	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(NCS)	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(NCS){4|C<3>}	60.0903	0.309	2	60.0903	0.095	2	60.0903	0.095	2	60.5076	0.316	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	60.2293	0.548	10	60.2293	0.300	10	60.2293	0.300	10	60.2293	0.300	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:2:1:	4:4:3:1:	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]-4:C-3:H-1:	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)	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[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)	62.6698	0.000	1	62.6698	0.000	1	62.6698	0.000	1	62.5259	1.569	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:2:1:	4:4:3:1:	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]-4:C-3:H-1:	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)	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[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)	63.7002	0.000	1	63.7002	0.000	1	63.7002	0.000	1	62.5259	1.569	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:2:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	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)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	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)	61.2078	0.000	1	61.2078	0.000	1	61.2078	0.000	1	62.5259	1.569	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:2:1:	4:4:4:2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-2:Br-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)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)	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)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)	61.2778	0.000	1	61.2778	0.000	1	61.2778	0.000	1	61.2778	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:3:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[6]C[6]2)(H)	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{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[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>}	62.3339	0.000	1	62.3339	0.000	1	62.3339	0.000	1	62.3339	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:Cl-1:Cl-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]C[3]CH)(C[3]C[3]HH)(Cl)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)2	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	60.9907	0.337	2	60.9907	0.113	2	60.9907	0.113	2	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	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)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	62.5451	0.369	3	62.5451	0.137	3	62.6026	0.104	4	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	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)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	62.7750	0.000	1	62.7750	0.000	1	62.6026	0.104	4	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	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)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	64.0730	0.309	2	64.0730	0.096	2	64.0730	0.096	2	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	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[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	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	59.5736	0.207	3	59.5736	0.043	3	59.6411	0.047	4	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	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[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	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	59.8438	0.000	1	59.8438	0.000	1	59.6411	0.047	4	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	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	60.2866	0.304	2	60.2866	0.093	2	60.2866	0.093	2	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	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	58.9530	0.166	2	58.9530	0.027	2	58.9530	0.027	2	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[4]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{2|C<3>}	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>}	61.2171	0.352	4	61.2171	0.124	4	61.2171	0.124	4	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H){1|B<4>,1|C<3>,1|H<1>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	60.0406	0.842	2	60.3624	0.377	4	60.3624	0.377	4	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.6842	0.090	2	60.3624	0.377	4	60.3624	0.377	4	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[6]C[6]2)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]HH)2(C[6]C[6]2)(H){1|H<1>,1|O<2>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	60.4420	0.066	2	60.4420	0.004	2	60.4420	0.004	2	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	60.0132	0.595	4	59.9408	0.228	8	59.9408	0.228	8	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H){1|C<3>,1|C<4>,1|N<3>,1|S<1>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.8175	0.585	2	59.9408	0.228	8	59.9408	0.228	8	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H){1|N<2>,1|S<2>,2|C<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	59.9194	0.376	2	59.9408	0.228	8	59.9408	0.228	8	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	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>}	59.7917	0.294	2	59.8222	0.061	12	59.8222	0.061	12	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	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>}	59.8123	0.354	5	59.8222	0.061	12	59.8222	0.061	12	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<4>}	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>}	59.8444	0.141	5	59.8222	0.061	12	59.8222	0.061	12	60.4821	1.472	46	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	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)	61.8777	0.000	1	61.8777	0.000	1	61.8777	0.000	1	61.8777	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	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)	61.2229	0.239	2	61.2229	0.057	2	61.2229	0.057	2	60.7196	0.140	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	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)	60.4275	0.000	2	60.4275	0.000	2	60.4275	0.000	2	60.7196	0.140	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	60.4909	0.014	2	60.4909	0.000	2	60.4909	0.000	2	60.7196	0.140	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	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{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[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	60.7547	0.000	1	60.7547	0.000	1	60.7547	0.000	1	60.7196	0.140	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	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)	60.6775	0.128	2	60.6775	0.016	2	61.2828	0.340	5	61.0310	0.358	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	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)	61.6861	0.353	2	61.6861	0.124	2	61.2828	0.340	5	61.0310	0.358	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	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)	61.6867	0.000	1	61.6867	0.000	1	61.2828	0.340	5	61.0310	0.358	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	60.7240	0.000	1	60.7240	0.000	1	60.7240	0.000	1	61.0310	0.358	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H){1|C<3>,1|C<4>}	60.1796	0.000	1	60.1796	0.000	1	60.1796	0.000	1	61.0310	0.358	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(H)(I)	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[3](C[3]C[3]CH)2(H)(I)	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)	60.9305	0.000	1	60.9305	0.000	1	60.9305	0.000	1	61.0310	0.358	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:4:2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	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)	61.8391	0.000	1	61.8391	0.000	1	61.8391	0.000	1	61.8391	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	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	61.8488	0.000	1	61.8488	0.000	1	61.8488	0.000	1	61.8488	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:2:	4:4:4:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:O-2:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]NO)(H)2	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	C[3](C[3]C[3]CC)(C[3]C[3]NO)(H)2	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	59.8206	0.000	1	59.8206	0.000	1	59.8206	0.000	1	59.8206	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	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	61.0372	0.529	2	61.0372	0.280	2	61.0372	0.280	2	61.0372	0.280	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:3:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	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)	61.4779	0.042	2	61.4779	0.002	2	61.4779	0.002	2	61.7973	0.568	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:3:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	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)	62.9210	0.000	1	62.9210	0.000	1	62.9210	0.000	1	61.7973	0.568	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:3:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:N-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]NN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NC[5]C)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(NC[5]C)2	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	61.3125	0.000	1	61.3125	0.000	1	61.3125	0.000	1	61.7973	0.568	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:C-4:F-1:	C[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	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[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	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)	61.5309	0.000	1	61.5309	0.000	1	61.5309	0.000	1	61.2116	0.204	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:3:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	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)	60.8922	0.000	1	60.8922	0.000	1	60.8922	0.000	1	61.2116	0.204	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:4:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)2	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>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)2{2|C<4>,3|C<3>}	61.3381	0.816	2	61.3381	0.665	2	61.3381	0.665	2	61.0125	0.312	17	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Cl)2{2|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH){2|Cl<1>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(H)2{2|C<4>,3|C<3>}	61.0312	0.402	6	61.0312	0.162	6	61.0312	0.162	6	61.0125	0.312	17	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:B[5]-3:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(B[5]O[5]2)(CC[6a]HN)	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2{2|O<2>}	C[3](C[3]C[3]HH)2(B[5]O[5]2)(CC[6a]HN){2|C<4>}	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2{2|O<2>}	61.1101	0.475	2	61.1101	0.226	2	61.1101	0.226	2	61.0125	0.312	17	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)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)	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{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>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Br)2{2|C<4>,3|C<3>}	60.6024	1.020	2	60.6024	1.040	2	60.6024	1.040	2	61.0125	0.312	17	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(H)2{2|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH){2|Cl<1>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Cl)2{2|C<4>,3|C<3>}	60.9848	0.648	5	60.9848	0.420	5	60.9848	0.420	5	61.0125	0.312	17	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:3:4:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-4:	C[3]-4:C[3]-4:C-4:C-3:	C[3](C[3]C[3]CC)2(H)2	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[3](C[3]C[3]CC)2(H)2	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)	60.8176	0.000	1	60.8176	0.000	1	60.8176	0.000	1	60.8176	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:3:3:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2{1|C<4>,1|H<1>,5|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H){1|C<4>,1|H<1>,7|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH){1|C<4>,5|C<3>,5|H<1>}	61.1210	0.000	1	60.7870	0.145	3	60.7870	0.145	3	60.7870	0.145	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:3:3:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2{1|C<4>,1|H<1>,5|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H){1|C<4>,2|H<1>,6|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH){1|C<4>,5|C<3>,5|H<1>}	60.6200	0.350	2	60.7870	0.145	3	60.7870	0.145	3	60.7870	0.145	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:3:4:1:	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[6a]-3:C[3]-4:H-1:	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)	C[3](C[3]C[3]C[5]H)(C[6a]C[6a]2)(C[3]C[3]FH)(H)	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>}	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>}	61.7766	0.000	1	61.7766	0.000	1	61.7766	0.000	1	61.2666	0.520	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:3:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2{2|C<3>,3|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,3|C<4>}	60.7565	0.000	1	60.7565	0.000	1	60.7565	0.000	1	61.2666	0.520	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	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)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	60.6708	0.000	1	60.6708	0.000	1	60.6708	0.000	1	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	61.3858	0.000	1	61.3858	0.000	1	61.3858	0.000	1	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2{3|C<4>}	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2{3|C<4>}	60.1118	0.146	2	60.1118	0.021	2	60.1118	0.021	2	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Br-1:H-1:	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	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	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	60.0055	0.000	1	60.0055	0.000	1	60.0055	0.000	1	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	59.5566	0.000	1	59.5566	0.000	1	59.5566	0.000	1	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:I-1:	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	59.9772	0.000	1	59.9772	0.000	1	59.9772	0.000	1	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>}	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[3]2H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>}	60.0896	0.428	2	60.1323	0.074	10	60.1323	0.074	10	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){1|C<4>,3|C<3>,3|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	60.0010	0.324	2	60.1323	0.074	10	60.1323	0.074	10	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){3|C<4>,4|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	60.1903	0.253	6	60.1323	0.074	10	60.1323	0.074	10	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[6]C[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]HH)2(C[6]C[6]2H)(H){1|C<3>,1|C<4>,4|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	59.8645	0.243	2	59.8645	0.059	2	59.8379	0.024	4	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[6]C[6]2O)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	C[3](C[3]C[3]HH)2(C[6]C[6]2O)(H){1|C<4>,1|N<3>,4|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	59.8111	0.095	2	59.8111	0.009	2	59.8379	0.024	4	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[4]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	C[3](C[4]C[4,5]C[4]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[4]C[4,5]C[4]H)(C[3]C[3]HH)2(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	60.0385	0.000	1	60.0385	0.000	1	60.0385	0.000	1	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5,5]N[5,5]C[5]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|N<3>}	C[3](C[5,5]N[5,5]C[5]2)(C[3]C[3]HH)2(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|N<3>}	59.5854	0.192	2	59.5854	0.037	2	59.5854	0.037	2	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6]C[3]O[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	C[3](C[5]C[5,6]C[3]O[5])(C[3]C[3]HH)2(H){1|C<3>,1|H<1>,5|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	60.2256	0.203	12	60.2256	0.041	12	60.2851	0.126	18	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6]C[5]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	C[3](C[5]C[5,6]C[5]H)(C[3]C[3]HH)2(H){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	60.9716	0.219	2	60.9716	0.048	2	60.2851	0.126	18	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|O<2>}	60.2874	0.583	2	60.2874	0.340	2	60.2851	0.126	18	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	59.9534	0.303	2	59.9534	0.092	2	60.2851	0.126	18	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6,6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6,6]N[5,6,6]C[3x6]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[6,6]N[5,6,6]C[3x6]H)(C[3]C[3]HH)2(H){1|O<2>,2|C<3>,2|C<4>}	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	60.1089	0.947	2	60.1089	0.896	2	60.0434	0.305	4	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6,6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6,6]O[6,6]C[6]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|O<2>}	C[3](C[6,6]O[6,6]C[6]2)(C[3]C[3]HH)2(H){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|O<2>}	59.9780	0.048	2	59.9780	0.002	2	60.0434	0.305	4	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[5,6]N[6]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[6]C[5,6]N[6]H)(C[3]C[3]HH)2(H){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	60.3113	0.238	2	60.3113	0.057	2	60.1902	0.130	8	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[6,6]C[6]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[6]C[6,6]C[6]H)(C[3]C[3]HH)2(H){1|H<1>,2|C<3>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	60.2387	0.258	4	60.2387	0.067	4	60.1902	0.130	8	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[6]O[6]O)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,2|O<2>}	C[3](C[6]C[6]O[6]O)(C[3]C[3]HH)2(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,2|O<2>}	59.9720	0.720	2	59.9720	0.518	2	60.1902	0.130	8	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	60.4234	0.000	1	60.4234	0.000	1	60.4234	0.000	1	60.1628	0.157	55	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	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	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	60.2393	0.000	1	60.2393	0.000	1	60.2393	0.000	1	60.3117	0.005	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H){1|C<4>,1|H<1>,1|O<2>}	60.3479	0.041	2	60.3479	0.002	2	60.3479	0.002	2	60.3117	0.005	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:F-1:	C[3](C[3]C[3]CF)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	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[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	60.4829	0.000	1	60.4829	0.000	1	60.4829	0.000	1	60.9012	0.245	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	61.0481	0.000	1	61.0481	0.000	1	60.9291	0.250	15	60.9012	0.245	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	60.2947	0.126	2	60.2947	0.016	2	60.9291	0.250	15	60.9012	0.245	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	60.3179	0.000	2	60.3179	0.000	2	60.9291	0.250	15	60.9012	0.245	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	60.5237	0.000	1	60.5237	0.000	1	60.9291	0.250	15	60.9012	0.245	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	61.3583	0.323	3	61.3583	0.104	3	60.9291	0.250	15	60.9012	0.245	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	60.9136	0.000	1	60.9136	0.000	1	60.9291	0.250	15	60.9012	0.245	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	61.0733	0.000	1	61.0733	0.000	1	60.9291	0.250	15	60.9012	0.245	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	61.5526	0.000	1	61.5526	0.000	1	60.9291	0.250	15	60.9012	0.245	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	61.2017	0.000	1	61.2017	0.000	1	60.9291	0.250	15	60.9012	0.245	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	60.7176	0.000	1	60.7176	0.000	1	60.9291	0.250	15	60.9012	0.245	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	61.6052	0.000	1	61.6052	0.000	1	60.9291	0.250	15	60.9012	0.245	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:3:2:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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{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[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN){1|C<4>,1|H<1>,1|O<2>}	61.4344	0.264	2	61.4344	0.070	2	61.4344	0.070	2	61.4344	0.070	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CH)2(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	61.0785	0.082	2	61.0785	0.007	2	61.0785	0.007	2	60.0967	1.037	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	B[5,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2{1|N<4>,2|O<2>}	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,3|C<4>}	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H){1|N<4>,2|O<2>}	60.0614	1.870	4	60.0614	3.497	4	60.0614	3.497	4	60.0967	1.037	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	59.6820	0.000	1	59.6820	0.000	1	59.6801	0.064	7	60.0967	1.037	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	60.0356	0.000	1	60.0356	0.000	1	59.6801	0.064	7	60.0967	1.037	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	59.7244	0.402	2	59.7244	0.162	2	59.6801	0.064	7	60.0967	1.037	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	59.5314	0.110	3	59.5314	0.012	3	59.6801	0.064	7	60.0967	1.037	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:N-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	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	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	59.6075	0.000	1	59.6075	0.000	1	59.6075	0.000	1	60.0967	1.037	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H){1|H<1>,2|C<4>}	60.8886	0.179	2	60.8886	0.032	2	60.8886	0.032	2	60.0967	1.037	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	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[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	60.9143	0.038	2	60.9143	0.001	2	60.9143	0.001	2	61.2737	0.285	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CH3)(H)	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{1|C<3>,1|H<1>,1|O<2>}	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[3](C[5]C[5,6]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(COO){3|C<3>}	61.4534	0.588	4	61.4534	0.346	4	61.4534	0.346	4	61.2737	0.285	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:4:	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]-4:C-4:C-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)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(CH3)2	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)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(CH3)2	60.8771	0.000	1	60.8771	0.000	1	60.8771	0.000	1	60.3638	0.213	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(CH3)2	60.5160	0.000	1	60.5160	0.000	1	60.5160	0.000	1	60.3638	0.213	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	59.8235	0.277	2	59.8235	0.077	2	59.8235	0.077	2	60.3638	0.213	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3)	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[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	60.4461	0.000	1	60.4461	0.000	1	60.4461	0.000	1	60.3638	0.213	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	60.6966	0.000	1	60.6966	0.000	1	60.6966	0.000	1	60.3638	0.213	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[3]CS)(C[3]C[3]FH)(H)2	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)	C[3](C[3]C[3]CS)(C[3]C[3]FH)(H)2	61.4858	0.000	1	61.4858	0.000	1	61.4858	0.000	1	60.0092	0.809	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	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	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	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>}	59.4951	0.198	5	59.4951	0.039	5	59.4951	0.039	5	60.0092	0.809	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-4:C-2:	C[3]-4:C[3]-4:F-1:H-1:	C[3](C[3]C[3]CS)(C[3]C[3]FH)(H)2	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	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	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(F)(H)	61.1029	0.000	1	61.1029	0.000	1	61.1029	0.000	1	60.0092	0.809	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:2:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	62.1519	0.000	1	62.1519	0.000	1	62.1519	0.000	1	62.1519	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:2:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	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)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	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)	60.0787	0.000	1	60.0787	0.000	1	60.0314	0.044	4	60.3647	0.293	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:2:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	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)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	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)	59.8968	0.000	1	59.8968	0.000	1	60.0314	0.044	4	60.3647	0.293	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:2:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	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)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	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)	60.0751	0.327	2	60.0751	0.107	2	60.0314	0.044	4	60.3647	0.293	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:2:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-4:C-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	61.0313	0.000	2	61.0313	0.000	2	61.0313	0.000	2	60.3647	0.293	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:2:	4:4:4:2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:O-2:	C[3](C[3]C[3]CO)2(H)2	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)	C[3](C[3]C[3]CO)2(H)2	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)	60.7253	0.000	1	60.7253	0.000	1	60.7253	0.000	1	60.7253	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:3:	3:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	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>}	60.2977	0.000	1	60.2977	0.000	1	60.2977	0.000	1	60.2977	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	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[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	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	61.2611	0.000	1	61.2611	0.000	1	61.2611	0.000	1	60.6092	0.260	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	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[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	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	60.0695	0.000	1	60.0695	0.000	1	60.0695	0.000	1	60.6092	0.260	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:I-1:	C[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	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)	60.0197	0.000	1	60.0197	0.000	1	60.0197	0.000	1	60.6092	0.260	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	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[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[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>}	60.8239	0.273	2	60.8239	0.075	2	60.8370	0.119	4	60.6092	0.260	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	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>}	60.8503	0.532	2	60.8503	0.283	2	60.8370	0.119	4	60.6092	0.260	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	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	60.1754	0.000	1	60.1754	0.000	1	60.1754	0.000	1	60.6092	0.260	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:3:	4:4:2:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	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)	59.9404	0.000	1	59.9404	0.000	1	59.9404	0.000	1	59.9404	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:3:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:N-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	62.3570	0.000	1	62.3570	0.000	1	62.3570	0.000	1	62.3570	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	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)	60.6229	0.562	2	60.6229	0.316	2	61.0841	0.944	4	61.0841	0.944	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	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)	61.5453	1.290	2	61.5453	1.665	2	61.0841	0.944	4	61.0841	0.944	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:3:	4:4:4:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CP)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]CP)(H)2	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	61.7865	0.000	1	61.7865	0.000	1	61.7865	0.000	1	61.7865	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	3:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]3)(H)2	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]HH)(C[3]C[3]3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]3)(H)2{1|H<1>,3|C<4>,4|C<3>}	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]HH)(C[3]C[3]3)(H){3|C<4>,3|H<1>,4|C<3>}	60.7449	0.000	1	60.7449	0.000	1	60.7449	0.000	1	60.7449	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	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)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	61.0600	0.000	1	61.0600	0.000	1	61.2190	1.297	6	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	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)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	60.8837	0.000	1	60.8837	0.000	1	61.2190	1.297	6	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	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]-4:H-1:H-1:	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	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	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	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	61.3426	1.448	4	61.3426	2.096	4	61.2190	1.297	6	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[3]C[6]C)(C[3]C[3]Br2)(H)2	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>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]Br2)(H)2{1|H<1>,2|C<4>}	61.2632	0.000	1	61.2632	0.000	1	61.2632	0.000	1	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	61.4679	0.000	1	61.4679	0.000	1	61.4679	0.000	1	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH)	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH){3|C<4>,3|H<1>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2{1|H<1>,2|C<4>}	61.5412	0.000	1	61.5412	0.000	1	61.4396	0.021	2	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CH3)	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CH3){2|C<3>,4|H<1>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2{1|H<1>,2|C<4>}	61.3380	0.000	1	61.3380	0.000	1	61.4396	0.021	2	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	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	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	59.8207	0.000	1	59.8207	0.000	1	60.0266	0.523	6	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCHO)(CH3)	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	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCHO)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	59.5222	0.000	1	59.5222	0.000	1	60.0266	0.523	6	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CC[3]HH)2	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	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CC[3]HH)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	60.2041	0.855	4	60.2041	0.730	4	60.0266	0.523	6	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	60.1042	0.000	1	60.1042	0.000	1	60.1042	0.000	1	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3)	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{1|H<1>,5|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3){3|C<4>,8|H<1>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{1|H<1>,5|C<4>}	60.2144	0.154	6	60.2144	0.024	6	60.3352	0.092	16	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{5|C<4>,9|H<1>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	60.2288	0.350	6	60.4076	0.125	10	60.3352	0.092	16	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{6|C<4>,8|H<1>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	60.6758	0.097	4	60.4076	0.125	10	60.3352	0.092	16	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[3]C[6]C)(C[3]C[3]Br2)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH)	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{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>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Br)2{1|H<1>,2|C<4>}	61.0521	0.000	1	61.0521	0.000	1	61.0521	0.000	1	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH)	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH){3|C<4>,3|H<1>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2{1|H<1>,2|C<4>}	61.0700	0.000	1	61.0700	0.000	1	60.5710	0.498	2	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CH3)	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CH3){2|C<3>,4|H<1>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2{1|H<1>,2|C<4>}	60.0720	0.000	1	60.0720	0.000	1	60.5710	0.498	2	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6a]N[5,5a]C[6a])(C[3]C[3]HH)2(CF3)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	C[3](C[5]C[5,6a]N[5,5a]C[6a])(C[3]C[3]HH)2(CF3){1|N<2>,5|C<3>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	60.6780	0.479	2	60.6780	0.229	2	60.6780	0.229	2	60.5816	0.532	38	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	61.5556	0.000	1	61.5556	0.000	1	61.5556	0.000	1	60.9809	0.660	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:3:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:N-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	60.4063	0.000	1	60.4063	0.000	1	60.4063	0.000	1	60.9809	0.660	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:1:	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]-4:C-4:H-1:	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)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	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)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	61.4433	0.233	2	61.4433	0.054	2	61.4433	0.054	2	61.7994	2.792	12	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	61.4656	0.034	2	61.4656	0.001	2	61.4656	0.001	2	61.7994	2.792	12	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:1:	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]-4:C-4:H-1:	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)	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	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)	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	64.1757	0.317	2	64.1757	0.100	2	64.1757	0.100	2	61.7994	2.792	12	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:1:	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]-4:C-4:H-1:	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)	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H)	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>}	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H){1|H<1>,2|C<4>}	63.5909	0.371	2	63.5909	0.138	2	63.5909	0.138	2	61.7994	2.792	12	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(C[5]C[5]2O)(CH3)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2{1|O<2>,2|C<4>}	C[3](C[3]C[3]CH)(C[3]C[3]HH)(C[5]C[5]2O)(CH3){3|C<4>,3|H<1>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H){1|O<2>,2|C<4>}	59.9591	0.052	3	59.9591	0.003	3	59.9591	0.003	3	61.7994	2.792	12	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	60.3638	0.000	1	60.3638	0.000	1	60.3638	0.000	1	61.7994	2.792	12	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	4:4:4:4:	4:4:4:4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)2(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	C[3](C[3]C[3]CC)2(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	60.9021	0.000	1	60.9021	0.000	1	60.9021	0.000	1	60.9021	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	7:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<2>,2|C<3>,3|N<3>}	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H){2|C<4>,3|C<3>,3|N<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<2>,2|C<3>,3|N<3>}	60.6816	1.824	2	60.7779	1.502	4	60.8595	0.826	8	60.8595	0.826	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	7:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>,3|N<3>}	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H){2|C<4>,3|C<3>,3|N<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>,3|N<3>}	60.8742	1.068	2	60.7779	1.502	4	60.8595	0.826	8	60.8595	0.826	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	7:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](Nb[3,3x6]N[5,6,6]3C[5a]C[3]2)(C[3]C[3]HH)2(H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	C[3](Nb[3,3x6]N[5,6,6]3C[5a]C[3]2)(C[3]C[3]HH)2(H){1|O<2>,2|C<4>,3|N<3>,4|C<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	61.1669	0.729	2	61.1669	0.532	2	60.8595	0.826	8	60.8595	0.826	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:1:	7:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:H-1:H-1:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](Nb[3,3x6]N[5,6,6]3C[6a]C[3]2)(C[3]C[3]HH)2(H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	C[3](Nb[3,3x6]N[5,6,6]3C[6a]C[3]2)(C[3]C[3]HH)2(H){2|C<4>,3|N<3>,5|C<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	60.7154	0.697	2	60.7154	0.486	2	60.8595	0.826	8	60.8595	0.826	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	3:3:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-2:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H)	C[3](C[6a]C[6a]2)2(C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H){4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]C[3]CH)(C[3]C[3]HH){4|C<3>,4|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2{4|C<3>}	58.7873	0.000	1	58.7873	0.000	1	58.7873	0.000	1	58.7873	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	3:4:4:1:	4:4:4:1:	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[3]-4:C-4:H-1:	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)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H)	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>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H){2|C<3>}	61.0633	0.000	1	61.0633	0.000	1	61.0633	0.000	1	61.0633	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	3:4:4:3:	4:4:1:1:	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[3]-4:H-1:H-1:	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)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	60.6077	0.077	3	60.6435	0.006	5	60.7157	0.027	7	60.7157	0.027	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	3:4:4:3:	4:4:1:1:	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[3]-4:H-1:H-1:	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)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	60.6972	0.063	2	60.6435	0.006	5	60.7157	0.027	7	60.7157	0.027	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	3:4:4:3:	4:4:1:1:	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[3]-4:H-1:H-1:	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)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	61.0499	0.000	1	61.0499	0.000	1	60.7157	0.027	7	60.7157	0.027	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	3:4:4:3:	4:4:1:1:	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[3]-4:H-1:H-1:	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)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	60.7425	0.000	1	60.7425	0.000	1	60.7157	0.027	7	60.7157	0.027	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	3:4:4:4:	4:3:4:1:	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[6a]-3:C[3]-4:H-1:	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)	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H)	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>}	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>}	62.0837	0.000	1	62.0837	0.000	1	62.2982	0.092	2	62.2982	0.092	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	3:4:4:4:	4:3:4:1:	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[6a]-3:C[3]-4:H-1:	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)	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H)	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>}	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>}	62.5128	0.000	1	62.5128	0.000	1	62.2982	0.092	2	62.2982	0.092	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	3:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	58.6110	0.000	1	58.6110	0.000	1	58.6110	0.000	1	60.6946	3.609	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	3:4:4:4:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	62.3303	0.000	1	62.3303	0.000	1	61.7364	0.706	2	60.6946	3.609	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	3:4:4:4:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	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>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	61.1424	0.000	1	61.1424	0.000	1	61.7364	0.706	2	60.6946	3.609	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	3:4:4:4:	4:4:3:1:	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]-4:C-3:H-1:	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)	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){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[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	61.6123	0.242	2	61.6123	0.059	2	61.6123	0.059	2	61.6123	0.059	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.9932	1.863	36	58.9932	3.470	36	58.8982	3.498	38	58.9214	3.166	42	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CC[6])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	56.2410	0.000	1	56.2410	0.000	1	58.8982	3.498	38	58.9214	3.166	42	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.1358	0.000	1	58.1358	0.000	1	58.8982	3.498	38	58.9214	3.166	42	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	59.1416	0.246	4	59.1416	0.060	4	59.1416	0.060	4	58.9214	3.166	42	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:3:1:	3:4:4:1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H)	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H){2|C<3>}	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>}	60.0543	0.635	2	60.0543	0.404	2	60.0543	0.404	2	60.0543	0.404	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-2:H-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]C[3]CH)(C[3]C[3]HH)(CC)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)2(H)2	59.4651	0.000	1	59.4651	0.000	1	59.4651	0.000	1	59.2374	0.274	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:F-1:F-1:	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)	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)	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	59.3988	0.000	1	59.3988	0.000	1	59.3988	0.000	1	59.2374	0.274	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:F-1:F-1:	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)	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)	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	58.4652	0.000	1	58.4652	0.000	1	58.4652	0.000	1	59.2374	0.274	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:S-2:H-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]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)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	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)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	59.6204	0.000	1	59.6204	0.000	1	59.6204	0.000	1	59.2374	0.274	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-2:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H)	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<4>,1|H<1>,1|O<2>}	59.0510	0.212	2	59.0510	0.045	2	59.0510	0.045	2	59.5831	0.872	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	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)	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	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)	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	60.6472	0.000	1	60.6472	0.000	1	60.6472	0.000	1	59.5831	0.872	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:4:2:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)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)	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)2	60.1334	0.000	1	60.1334	0.000	1	60.1334	0.000	1	60.1334	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	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)	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	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)	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	60.7427	0.000	1	60.7427	0.000	1	60.7427	0.000	1	60.7427	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:2:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-2:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H){2|C<3>}	58.0518	0.000	1	58.0518	0.000	1	57.6724	0.154	6	57.6724	0.154	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:2:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-2:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	57.5041	0.510	3	57.5041	0.260	3	57.6724	0.154	6	57.6724	0.154	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:2:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-2:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H){2|C<3>}	57.8197	0.000	1	57.7353	0.014	2	57.6724	0.154	6	57.6724	0.154	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:2:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-2:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H){2|C<3>}	57.6509	0.000	1	57.7353	0.014	2	57.6724	0.154	6	57.6724	0.154	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:2:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:C-2:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CN)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H)	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{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)2{2|C<3>}	58.0522	0.000	1	58.0522	0.000	1	58.0522	0.000	1	58.0522	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:2:	3:4:4:4:	4:4:4:4:	C[3]-4:C[3]-4:C-2:C-2:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CN)2	C[3](C[6a]C[5a,6a]C[6a])(C[3]C[3]CC)2(CH3)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CN)2{2|C<3>}	C[3](C[6a]C[5a,6a]C[6a])(C[3]C[3]CC)2(CH3){1|C<3>,1|N<3>,1|O<1>,1|S<2>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2{2|C<3>}	57.0736	0.000	1	57.0736	0.000	1	57.0736	0.000	1	57.0736	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:2:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C-2:C-2:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)2(CN)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3]H)2(CN)2{4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|H<1>,4|C<3>}	57.3458	0.000	1	57.3458	0.000	1	57.3458	0.000	1	57.3458	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:2:	4:4:4:4:	4:4:2:2:	C[3]-4:C[3]-4:C-2:C-2:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-2:C-2:	C[3](C[3]C[3]CC)2(CN)2	C[3](C[3]C[3]CC)2(CH3)2	C[3](C[3]C[3]CC)2(CN)2	C[3](C[3]C[3]CC)2(CN)2	C[3](C[3]C[3]CC)2(CH3)2	C[3](C[3]C[3]CC)2(CN)2	59.4320	0.000	1	59.4320	0.000	1	59.4320	0.000	1	59.4320	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:I-2:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	57.3317	0.000	1	57.3317	0.000	1	57.3317	0.000	1	57.3317	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:4:	4:3:4:3:	4:4:1:1:	C[3]-4:C[3]-4:Se-2:C-4:	C[3]-4:C[6a]-3:C[3]-4:B[5]-3:	C[3]-4:C[3]-4:H-1:H-1:	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)	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]SeC)(H)2	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]HH)(SeC[6a])(CCHH){2|C<3>,2|O<2>}	C[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>}	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]SeC)(H)2{2|C<3>,2|O<2>}	60.0966	0.000	1	60.0966	0.000	1	60.0966	0.000	1	60.0966	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:S-2:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	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	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	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	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	59.6895	0.020	2	59.6895	0.000	2	59.6895	0.000	2	59.6895	0.000	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:3:4:4:	4:4:4:3:	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]-4:C-4:C-3:	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[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){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[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH){4|C<3>}	60.4323	0.000	1	60.4323	0.000	1	60.4323	0.000	1	60.4323	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:3:4:3:	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[6a]-3:C[3]-4:C-3:	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[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){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[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>}	59.4921	0.000	1	59.4921	0.000	1	59.4921	0.000	1	59.4921	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:1:1:	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:H-1:H-1:	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	59.9050	0.916	2	59.9050	0.838	2	58.8640	0.407	16	58.9014	0.353	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:1:1:	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:H-1: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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	58.9521	0.000	1	58.9521	0.000	1	58.8640	0.407	16	58.9014	0.353	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:1:1:	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:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	58.4853	0.310	2	58.4853	0.096	2	58.8640	0.407	16	58.9014	0.353	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:1:1:	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:H-1:H-1:	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	59.2736	0.000	1	59.2736	0.000	1	58.8640	0.407	16	58.9014	0.353	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:1:1:	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:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	58.9848	0.000	1	58.9848	0.000	1	58.8640	0.407	16	58.9014	0.353	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:1:1:	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:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	58.8569	0.663	3	58.8569	0.440	3	58.8640	0.407	16	58.9014	0.353	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:1:1:	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:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	58.6251	0.518	2	58.6251	0.268	2	58.8640	0.407	16	58.9014	0.353	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:1:1:	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:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	58.5030	0.498	4	58.5030	0.248	4	58.8640	0.407	16	58.9014	0.353	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	58.9652	0.000	2	58.9652	0.000	2	58.9652	0.000	2	58.9014	0.353	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2	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[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	59.3713	0.000	1	59.3713	0.000	1	59.3713	0.000	1	58.9014	0.353	19	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:2:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-2: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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H){2|C<3>}	59.3599	0.375	2	59.3599	0.140	2	59.3599	0.140	2	59.3599	0.140	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:2:2:	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[3]-4:C-2:C-2:	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2{2|C<3>}	60.5164	0.000	1	60.5164	0.000	1	61.2687	0.248	6	61.2687	0.248	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:2:2:	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[3]-4:C-2:C-2:	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2{2|C<3>}	61.3751	0.505	3	61.3751	0.255	3	61.2687	0.248	6	61.2687	0.248	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:2:2:	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[3]-4:C-2:C-2:	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2{2|C<3>}	61.3510	0.000	1	61.4852	0.036	2	61.2687	0.248	6	61.2687	0.248	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:2:2:	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[3]-4:C-2:C-2:	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2{2|C<3>}	61.6193	0.000	1	61.4852	0.036	2	61.2687	0.248	6	61.2687	0.248	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:1:	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]-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[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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	59.6183	0.000	1	59.6183	0.000	1	59.4843	0.036	2	59.4843	0.036	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:1:	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]-4:C-3:H-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[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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	59.3502	0.000	1	59.3502	0.000	1	59.4843	0.036	2	59.4843	0.036	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:2:	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[3]-4:C-3:C-2:	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[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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN){2|C<3>}	61.2127	0.000	1	61.2127	0.000	1	61.2127	0.000	1	61.2127	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:3:	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]-4:C-3:C-3:	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[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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	60.3081	0.783	4	60.3081	0.613	4	60.1996	0.429	7	60.4734	0.522	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:3:	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]-4:C-3:C-3:	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[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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO){2|C<3>}	60.3239	0.000	1	60.3239	0.000	1	60.1996	0.429	7	60.4734	0.522	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:3:	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]-4:C-3:C-3:	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[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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	59.9202	0.719	2	59.9202	0.518	2	60.1996	0.429	7	60.4734	0.522	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HN)(H)	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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2{2|C<3>}	61.3623	0.000	2	61.3623	0.000	2	61.1122	0.188	3	60.4734	0.522	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HN)(H)	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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2{2|C<3>}	60.6119	0.000	1	60.6119	0.000	1	61.1122	0.188	3	60.4734	0.522	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:4:3:	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]-4:C-4:C-3:	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[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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO){2|C<3>}	60.7004	0.000	1	60.7004	0.000	1	60.7004	0.000	1	60.7004	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:1:	4:4:4:4:	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:C-4:C-4:	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2{2|C<3>}	58.8545	0.920	4	58.8545	0.847	4	58.8545	0.847	4	58.8545	0.847	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:3:	4:4:1:1:	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]-4:H-1: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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	59.7494	0.000	1	59.7494	0.000	1	59.7061	0.004	2	59.9971	0.106	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:3:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	59.6627	0.000	1	59.6627	0.000	1	59.7061	0.004	2	59.9971	0.106	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H)	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H){2|C<3>}	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>}	60.1912	0.261	3	60.1912	0.068	3	60.1912	0.068	3	59.9971	0.106	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:3:	4:4:4:1:	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]-4:C-4: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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	60.7952	0.000	1	60.7952	0.000	1	60.7952	0.000	1	60.7952	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	59.9607	0.000	1	59.9607	0.000	1	58.6227	0.461	13	58.7244	0.570	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	58.4626	0.573	11	58.4626	0.328	11	58.6227	0.461	13	58.7244	0.570	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	59.0453	0.000	1	59.0453	0.000	1	58.6227	0.461	13	58.7244	0.570	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CH3)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CH3){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2{2|C<3>}	60.0467	0.000	1	60.0467	0.000	1	60.0467	0.000	1	58.7244	0.570	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	3:4:4:4:	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:C[3]-4:O-2:H-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[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){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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H){2|C<3>}	59.2619	0.424	2	59.2619	0.180	2	59.2619	0.180	2	59.2619	0.180	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:3:4:	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]-4:N[6]-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[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){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[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>}	59.5597	0.000	1	59.5597	0.000	1	59.5597	0.000	1	60.1587	0.718	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:3:4:	4:4:3:1:	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[3]-4:C-3:H-1:	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)	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){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>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H){2|C<4>,4|C<3>}	60.7577	0.000	1	60.7577	0.000	1	60.7577	0.000	1	60.1587	0.718	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4: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[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(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[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>}	59.4128	0.000	1	59.4128	0.000	1	59.4440	0.142	6	59.4440	0.142	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-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[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	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[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>}	58.8999	0.000	1	58.8999	0.000	1	59.4440	0.142	6	59.4440	0.142	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-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[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	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[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>}	59.5878	0.332	4	59.5878	0.110	4	59.4440	0.142	6	59.4440	0.142	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:1:	4:4:1:1:	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[3]-4:H-1:H-1:	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)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)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>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)2{2|C<3>,2|C<4>}	60.7780	0.000	1	60.7780	0.000	1	60.7780	0.000	1	60.7780	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:1:	4:4:3:1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	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){1|C<4>,1|H<1>,1|O<1>,1|O<2>,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[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H){1|C<4>,3|C<3>}	61.0269	0.000	1	61.0269	0.000	1	61.0269	0.000	1	61.0269	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:1:	4:4:4:1:	C[3]-4:C[3]-4:B[5]-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H){2|C<3>,2|C<4>}	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,2|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H){2|C<3>,2|O<2>}	58.7249	0.000	1	58.7249	0.000	1	58.7249	0.000	1	59.0692	0.237	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:1:	4:4:4:1:	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]-4:Si-4:H-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[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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H){2|C<3>}	59.4135	0.000	1	59.4135	0.000	1	59.4135	0.000	1	59.0692	0.237	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:3:	4:3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[6a]-3:C[3]-4:H-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[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	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[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>}	60.8201	1.955	2	60.8201	3.821	2	60.8201	3.821	2	60.9137	1.287	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:3:	4:3:4:1:	C[3]-4:C[3]-4:N-3:H-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](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H)	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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H){4|C<3>}	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>}	61.0072	0.059	2	61.0072	0.004	2	61.0072	0.004	2	60.9137	1.287	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:3:	4:4:1:1:	C[3]-4:C[3]-4:B[5]-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(B[5]O[5]2)(H)	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[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[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>}	59.0187	0.480	2	59.0187	0.230	2	59.0187	0.230	2	59.2154	0.137	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2{2|C<3>}	59.6929	0.000	1	59.6929	0.000	1	59.6929	0.000	1	59.2154	0.137	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[6]C[6]2)(H)	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[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[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>}	59.2445	0.000	1	59.2445	0.000	1	59.2445	0.000	1	59.2154	0.137	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:3:	4:4:1:1:	C[3]-4:C[3]-4:Si-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SiC[6a]2)(H)	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SiC[6a]2)(H){2|C<3>}	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>}	59.1025	0.000	1	59.1025	0.000	1	59.1025	0.000	1	59.2154	0.137	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:3:4:4:	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:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)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[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2{2|C<3>}	60.3352	0.000	1	60.3352	0.000	1	60.3352	0.000	1	60.3352	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:F-1:F-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[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)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	57.8813	0.290	3	57.8813	0.084	3	57.7563	0.118	4	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:F-1:F-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[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)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	57.3812	0.000	1	57.3812	0.000	1	57.7563	0.118	4	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	58.7228	0.032	2	58.7228	0.001	2	58.7228	0.001	2	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:F-1:F-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[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)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)2	56.9740	0.475	2	56.9740	0.226	2	56.9740	0.226	2	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-1:	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.1971	0.000	1	59.1971	0.000	1	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1: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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.3956	0.442	5	58.3956	0.195	5	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	63.6844	0.000	1	63.6844	0.000	1	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.3495	0.517	11	58.3495	0.268	11	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-1:	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.7184	0.000	1	59.7184	0.000	1	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-1:	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.4571	1.732	10	59.4571	2.998	10	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	57.8417	0.489	3	57.8417	0.239	3	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1: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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.7024	0.360	3	58.7024	0.130	3	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	57.6779	0.317	2	57.6779	0.100	2	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-1:	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.6964	0.000	1	58.6964	0.000	1	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.4068	0.353	4	58.4068	0.125	4	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-1:	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.2097	0.000	1	59.2097	0.000	1	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.4709	0.000	1	58.4709	0.000	1	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-1:	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	57.8064	0.720	2	57.8064	0.519	2	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.4076	1.041	2	58.4076	1.083	2	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-1:	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.4630	0.176	2	58.4630	0.031	2	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.4041	0.498	12	58.4041	0.248	12	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.3557	0.174	2	58.3557	0.030	2	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.4137	0.153	14	58.4137	0.023	14	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-1:	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.5724	0.000	1	58.5724	0.000	1	58.5983	1.006	79	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[4]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	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[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{2|C<3>}	57.5658	0.241	2	57.5658	0.058	2	57.5658	0.058	2	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H){1|B<4>,1|C<3>,1|H<1>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	59.9188	0.000	1	59.2752	0.828	2	59.2752	0.828	2	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	58.6317	0.000	1	59.2752	0.828	2	59.2752	0.828	2	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[6]C[6]2)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[6]C[6]2)(H){1|H<1>,1|O<2>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	59.1160	0.000	1	59.1160	0.000	1	59.1160	0.000	1	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NCC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	59.8577	0.268	5	59.8577	0.072	5	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	60.7857	1.366	4	60.7857	1.865	4	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NCS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	59.9516	0.104	2	59.9516	0.011	2	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NC[5]Pd)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[5]Pd)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	59.9083	0.904	2	59.9083	0.817	2	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NC[6]H)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6]H)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	60.2691	0.513	2	60.2691	0.263	2	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	60.5192	0.187	12	60.5192	0.035	12	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	60.2435	0.000	1	60.2435	0.000	1	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	60.2236	0.520	6	60.2236	0.271	6	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NCoC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCoC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	59.7377	0.446	3	59.7377	0.199	3	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NCuC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCuC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	59.4150	0.300	4	59.4150	0.090	4	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NHS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NHS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	60.3627	0.000	1	60.3627	0.000	1	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NNiC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NNiC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	60.0878	0.000	1	60.0878	0.000	1	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NPP)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NPP)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	60.0934	0.000	1	60.0934	0.000	1	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NSS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NSS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	59.0020	0.000	1	59.0020	0.000	1	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(NZnC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NZnC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	59.8365	0.693	12	59.8365	0.480	12	60.0870	0.421	57	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H){1|C<3>,1|C<4>,1|N<3>,1|S<1>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.3649	0.000	1	60.1183	0.044	4	60.1183	0.044	4	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	59.9736	0.162	2	60.1183	0.044	4	60.1183	0.044	4	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H){1|N<2>,1|S<2>,2|C<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.1613	0.000	1	60.1183	0.044	4	60.1183	0.044	4	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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[3]-4:H-1:H-1:	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)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>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	60.4250	0.563	3	60.3610	0.120	7	60.3610	0.120	7	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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[3]-4:H-1:H-1:	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	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>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	60.4167	0.000	1	60.3610	0.120	7	60.3610	0.120	7	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	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[3]-4:H-1:H-1:	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	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)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>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<4>}	60.2784	0.156	3	60.3610	0.120	7	60.3610	0.120	7	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:P-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(PC[6a]N)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)2(PC[6a]N)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	59.2546	0.000	1	59.2546	0.000	1	59.2546	0.000	1	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:S[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	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	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)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>}	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2{2|N<2>}	59.1422	0.000	1	59.1422	0.000	1	59.1422	0.000	1	59.2027	1.334	162	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:2:1:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	58.6572	0.000	1	58.6572	0.000	1	58.6572	0.000	1	58.3988	0.400	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:2:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:F-1:F-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[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)	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	57.9315	0.000	1	57.9315	0.000	1	57.9315	0.000	1	58.3988	0.400	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:2:1:	4:4:1:1:	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]-4:F-1:F-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[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)	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	57.8346	0.000	1	57.8346	0.000	1	57.8346	0.000	1	58.3988	0.400	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:2:1:	4:4:1:1:	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]-4:H-1: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[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	59.1719	0.000	1	59.1719	0.000	1	59.1719	0.000	1	58.3988	0.400	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	3:4:4:1:	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:C[3]-4: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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	59.6922	0.000	1	59.6922	0.000	1	59.6816	1.480	10	59.6816	1.480	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	3:4:4:1:	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:C[3]-4: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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	59.1283	0.000	1	59.1283	0.000	1	59.6816	1.480	10	59.6816	1.480	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	3:4:4:1:	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:C[3]-4: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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	60.1622	0.000	1	60.1622	0.000	1	59.6816	1.480	10	59.6816	1.480	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	3:4:4:1:	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:C[3]-4:H-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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	59.3569	0.000	1	59.3569	0.000	1	59.6816	1.480	10	59.6816	1.480	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	3:4:4:1:	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:C[3]-4:H-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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	60.2828	2.885	2	60.2828	8.321	2	59.6816	1.480	10	59.6816	1.480	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	3:4:4:1:	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:C[3]-4:H-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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	59.7903	0.000	1	59.7903	0.000	1	59.6816	1.480	10	59.6816	1.480	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	3:4:4:1:	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:C[3]-4:H-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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	59.3919	1.827	2	59.3919	3.336	2	59.6816	1.480	10	59.6816	1.480	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	3:4:4:1:	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:C[3]-4:H-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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	59.3366	0.000	1	59.3366	0.000	1	59.6816	1.480	10	59.6816	1.480	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:3:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-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[3](C[3]C[3]N[5]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	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[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>}	58.9394	0.000	1	58.9394	0.000	1	58.9394	0.000	1	58.9394	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	59.4001	0.658	2	59.4001	0.433	2	59.3886	0.203	4	59.6402	0.831	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	59.3770	0.418	2	59.3770	0.175	2	59.3886	0.203	4	59.6402	0.831	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	58.9230	0.290	2	58.9230	0.084	2	58.9083	0.028	4	59.6402	0.831	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	58.8937	0.000	2	58.8937	0.000	2	58.9083	0.028	4	59.6402	0.831	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2{2|C<3>}	58.2647	0.000	1	58.2647	0.000	1	58.2647	0.000	1	59.6402	0.831	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-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]C[3]CH)(C[3]C[3]HH)(NCC)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	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	60.6787	0.000	2	60.6787	0.000	2	60.6324	0.028	4	59.6402	0.831	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-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]C[3]CH)(C[3]C[3]HH)(NCS)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	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	60.5861	0.276	2	60.5861	0.076	2	60.6324	0.028	4	59.6402	0.831	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:N[5]-3:H-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]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H){2|C<3>,2|O<1>}	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>}	60.9806	0.000	1	60.9806	0.000	1	60.9806	0.000	1	59.6402	0.831	14	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	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]-4:C[6a]-3:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(C[6a]C[6a]2)(H)	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[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>}	58.5861	0.000	1	58.5861	0.000	1	58.5861	0.000	1	59.9948	0.304	45	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	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]-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[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	59.9929	0.411	33	59.9929	0.169	33	59.9944	0.246	42	59.9948	0.304	45	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	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]-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[3](C[3]C[3]CH)2(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[3](C[3]C[3]CH)2(CCH)(H)	60.0130	0.187	2	60.0130	0.035	2	59.9944	0.246	42	59.9948	0.304	45	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	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]-4:C-3:H-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[3](C[3]C[3]CH)2(CC[6a]O)(H)	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[3](C[3]C[3]CH)2(CC[6a]O)(H)	60.0000	0.964	6	60.0000	0.929	6	59.9944	0.246	42	59.9948	0.304	45	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	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]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	C[3](C[3]C[3]CH)2(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[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	59.9739	0.000	1	59.9739	0.000	1	59.9944	0.246	42	59.9948	0.304	45	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C-3:Cl-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(C[6a]C[6a]2)(H)	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){2|H<1>,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[3](C[3]C[6a]C[3]H)2(CClC)(Cl){4|C<3>}	60.7069	0.533	2	60.7069	0.284	2	60.7069	0.284	2	59.9948	0.304	45	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[4]-4:C[3]-4:C[3]-4: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[3](C[4]C[4,6,6]C[4]H)(C[3]C[3]CH)2(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[3](C[4]C[4,6,6]C[4]H)(C[3]C[3]CH)2(H){2|H<1>,3|C<4>}	58.7781	0.136	2	58.7781	0.019	2	58.7781	0.019	2	58.7781	0.019	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	59.8381	0.264	6	59.8381	0.070	6	59.6683	0.521	80	59.6849	0.524	82	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	59.6045	0.129	2	59.6045	0.017	2	59.6683	0.521	80	59.6849	0.524	82	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	60.1236	0.614	12	60.1236	0.377	12	59.6683	0.521	80	59.6849	0.524	82	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:4:4:	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]-4:C-4:C-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[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	60.2651	0.510	20	60.2651	0.260	20	59.6683	0.521	80	59.6849	0.524	82	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	59.1832	0.323	6	59.1832	0.105	6	59.6683	0.521	80	59.6849	0.524	82	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	59.6029	0.325	2	59.6029	0.106	2	59.6683	0.521	80	59.6849	0.524	82	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CH3)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[3](C[3]C[3]CH)2(CH3)2	59.2942	0.442	12	59.2942	0.196	12	59.6683	0.521	80	59.6849	0.524	82	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CH3)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)(CC[5a]2)(H)	C[3](C[3]C[3]CH)2(CH3)2	59.1302	0.734	20	59.1302	0.539	20	59.6683	0.521	80	59.6849	0.524	82	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:4:4:	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]-4:Si-4:C-4:	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[3](C[3]C[3]CH)2(SiSi2O)(CC3)	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[3](C[3]C[3]CH)2(SiSi2O)(CC3)	59.9296	0.000	1	59.9296	0.000	1	60.3495	0.353	2	59.6849	0.524	82	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:1:	4:4:4:4:	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]-4:Si-4:C-4:	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[3](C[3]C[3]CH)2(SiSi2O)(CC3)	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[3](C[3]C[3]CH)2(SiSi2O)(CC3)	60.7693	0.000	1	60.7693	0.000	1	60.3495	0.353	2	59.6849	0.524	82	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:3:	4:4:1:1:	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]-4:H-1: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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	59.7998	0.002	2	59.7998	0.000	2	59.7998	0.000	2	59.0281	0.838	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:3:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:C-3:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	58.0000	0.000	1	58.0000	0.000	1	58.0000	0.000	1	59.0281	0.838	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:3:3:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:N-3:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]NN)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]NN)(H)2	58.5128	0.000	1	58.5128	0.000	1	58.5128	0.000	1	59.0281	0.838	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	3:4:4:1:	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:C[3]-4:H-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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	59.4456	0.000	1	59.4456	0.000	1	59.2615	0.083	5	59.2615	0.083	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	3:4:4:1:	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:C[3]-4:H-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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	59.1300	0.317	3	59.1300	0.101	3	59.2615	0.083	5	59.2615	0.083	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	3:4:4:1:	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:C[3]-4:H-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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	59.4719	0.000	1	59.4719	0.000	1	59.2615	0.083	5	59.2615	0.083	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[3]CF)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]CF)(C[3]C[3]CH)(H)2	60.1857	0.000	1	60.1857	0.000	1	60.1857	0.000	1	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1: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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	59.2952	0.000	1	59.2952	0.000	1	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1: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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	59.1831	0.158	2	59.1831	0.025	2	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1: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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	59.1894	0.000	2	59.1894	0.000	2	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	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[3](C[3]C[3]CH)2(H)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[3](C[3]C[3]CH)2(H)2	59.0888	0.000	1	59.0888	0.000	1	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	58.7170	0.413	3	58.7170	0.170	3	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	58.5901	0.570	2	58.5901	0.325	2	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	58.3715	0.000	1	58.3715	0.000	1	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	59.0138	0.000	1	59.0138	0.000	1	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	58.2270	0.089	2	58.2270	0.008	2	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	58.5838	0.000	1	58.5838	0.000	1	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	57.9901	0.000	1	57.9901	0.000	1	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	59.2407	0.000	1	59.2407	0.000	1	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	58.9696	0.000	1	58.9696	0.000	1	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)2(H)2	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[3](C[3]C[3]CH)2(H)2	58.9980	0.000	1	58.9980	0.000	1	58.8041	0.189	20	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:I-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[3](C[3]C[3]CH)2(H)(I)	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[3](C[3]C[3]CH)2(H)(I)	58.4418	0.000	1	58.4418	0.000	1	58.4418	0.000	1	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	59.7301	0.000	1	59.7301	0.000	1	59.7301	0.000	1	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H){1|C<3>,1|C<4>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|C<4>}	60.3437	0.000	1	60.3437	0.000	1	60.3437	0.000	1	58.9493	0.363	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:3:1:	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]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CHO)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(COO)(H)	C[3](C[3]C[3]CH)2(CHO)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(COO)(H)	59.0671	0.128	2	59.0671	0.016	2	59.5580	0.344	4	59.8061	0.368	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:3:1:	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]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(COO)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CHO)(H)	C[3](C[3]C[3]CH)2(COO)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CHO)(H)	60.0488	0.226	2	60.0488	0.051	2	59.5580	0.344	4	59.8061	0.368	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H){2|H<1>,3|C<4>,4|C<3>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H){2|H<1>,3|C<4>,4|C<3>}	60.3025	0.269	2	60.3025	0.072	2	60.3025	0.072	2	59.8061	0.368	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	58.6031	0.144	2	58.6031	0.021	2	58.7160	0.097	5	59.0950	0.526	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	58.9479	0.420	2	58.9479	0.176	2	58.7160	0.097	5	59.0950	0.526	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	58.4780	0.000	1	58.4780	0.000	1	58.7160	0.097	5	59.0950	0.526	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:S-4:H-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[3](C[3]C[3]CH)2(SC[6a]OO)(H)	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[3](C[3]C[3]CH)2(SC[6a]OO)(H)	59.6830	0.000	1	59.6830	0.000	1	60.0424	0.258	2	59.0950	0.526	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:S-4:H-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[3](C[3]C[3]CH)2(SC[6a]OO)(H)	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[3](C[3]C[3]CH)2(SC[6a]OO)(H)	60.4018	0.000	1	60.4018	0.000	1	60.0424	0.258	2	59.0950	0.526	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-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)(CH3)(H)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	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[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	59.9724	0.000	1	59.9724	0.000	1	59.9724	0.000	1	59.9724	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	58.6340	0.412	9	58.6340	0.170	9	58.8315	0.427	20	58.7152	0.453	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CCHH)(CH3)	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[3](C[3]C[3]CH)2(CCHH)(CH3)	59.3418	0.000	1	59.3418	0.000	1	58.8315	0.427	20	58.7152	0.453	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	59.6481	0.000	1	59.6481	0.000	1	58.8315	0.427	20	58.7152	0.453	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	58.5692	0.418	2	58.5692	0.175	2	58.8315	0.427	20	58.7152	0.453	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CCHH)(CH3)	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[3](C[3]C[3]CH)2(CCHH)(CH3)	58.8543	0.031	2	58.8543	0.001	2	58.8315	0.427	20	58.7152	0.453	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CH3)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)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	60.2240	0.163	2	60.2240	0.027	2	58.8315	0.427	20	58.7152	0.453	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:4:	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]-4:C-4:C-4:	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[3](C[3]C[3]CH)2(CH3)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)(CN[5]HH)(H)	C[3](C[3]C[3]CH)2(CH3)2	58.2129	0.236	3	58.2129	0.056	3	58.8315	0.427	20	58.7152	0.453	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	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[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	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[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	58.1339	0.475	4	58.1339	0.225	4	58.1339	0.225	4	58.7152	0.453	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:2:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	59.7660	0.000	1	59.7660	0.000	1	59.4648	0.181	2	59.4648	0.181	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:2:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	59.1637	0.000	1	59.1637	0.000	1	59.4648	0.181	2	59.4648	0.181	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:N-3:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	58.7441	0.000	1	58.7441	0.000	1	58.7441	0.000	1	58.7441	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:4:	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:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	57.9075	0.000	1	57.9075	0.000	1	58.1624	0.130	2	58.8688	1.562	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:4:	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:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	58.4173	0.000	1	58.4173	0.000	1	58.1624	0.130	2	58.8688	1.562	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	60.2817	0.000	1	60.2817	0.000	1	60.2817	0.000	1	58.8688	1.562	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:1:	4:4:4:4:	4:4:4:4:	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:C-4:C-4:	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)2	58.4428	0.278	2	58.4428	0.077	2	58.4428	0.077	2	58.4428	0.077	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	3:4:4:1:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	57.4302	0.000	1	57.4302	0.000	1	57.1962	0.115	5	57.1962	0.115	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	3:4:4:1:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	56.6544	0.000	1	56.6544	0.000	1	57.1962	0.115	5	57.1962	0.115	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	3:4:4:1:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	57.0888	0.000	1	57.0888	0.000	1	57.1962	0.115	5	57.1962	0.115	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	3:4:4:1:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	57.3239	0.000	1	57.3239	0.000	1	57.1962	0.115	5	57.1962	0.115	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	3:4:4:1:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	57.4837	0.000	1	57.4837	0.000	1	57.1962	0.115	5	57.1962	0.115	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-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[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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	57.6677	0.000	1	57.6677	0.000	1	57.6677	0.000	1	57.6677	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	3:4:4:1:	4:4:3:3:	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[3]-4:C-3:C-3:	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[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){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2{2|C<3>}	57.7198	0.000	1	57.7198	0.000	1	57.7198	0.000	1	57.7198	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	3:4:4:1:	4:4:4:1:	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[3]-4:S-4:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H)	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H){2|C<3>}	58.5935	0.000	1	58.5935	0.000	1	58.5935	0.000	1	58.5935	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	3:4:4:2:	4:4:4:1:	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[3]-4:C-4:H-1:	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)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H)	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>}	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H){2|C<3>}	61.1430	0.000	1	61.1430	0.000	1	61.1430	0.000	1	61.1430	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	57.1333	0.000	1	57.1333	0.000	1	57.1333	0.000	1	59.1104	2.025	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1: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	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	60.5272	0.000	1	60.5272	0.000	1	59.7695	0.431	3	59.1104	2.025	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	59.4147	0.000	1	59.4147	0.000	1	59.7695	0.431	3	59.1104	2.025	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1: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	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	59.3665	0.000	1	59.3665	0.000	1	59.7695	0.431	3	59.1104	2.025	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-2:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2{1|C<4>,1|H<1>,1|O<2>}	57.7828	0.324	2	57.7828	0.105	2	57.7828	0.105	2	57.7828	0.105	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:2:	4:4:4:4:	4:4:1:1:	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]-4:H-1:H-1:	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	C[3](C[3]C[3]CC)(C[3]C[3]NO)(H)2	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	C[3](C[3]C[3]CC)(C[3]C[3]NO)(H)2	61.0105	0.000	1	61.0105	0.000	1	61.0105	0.000	1	61.0105	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-3:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[5a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[5a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	57.8671	0.000	1	57.8671	0.000	1	57.8671	0.000	1	58.2916	0.293	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	58.6806	0.213	2	58.6806	0.045	2	58.1336	0.118	19	58.2916	0.293	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	58.5002	0.000	1	58.5002	0.000	1	58.1336	0.118	19	58.2916	0.293	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:1:1:	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[3]-4:H-1: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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	58.2344	0.000	1	58.2344	0.000	1	58.1336	0.118	19	58.2916	0.293	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	57.8958	0.191	8	57.8958	0.036	8	58.1336	0.118	19	58.2916	0.293	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	58.0801	0.187	6	58.1823	0.102	7	58.1336	0.118	19	58.2916	0.293	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	58.7959	0.000	1	58.1823	0.102	7	58.1336	0.118	19	58.2916	0.293	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-3:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]N[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]N[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	57.6622	0.000	1	57.6622	0.000	1	57.6622	0.000	1	58.2916	0.293	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:N-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2{2|C<3>}	58.7922	0.000	2	58.7922	0.000	2	59.1029	0.214	5	58.2916	0.293	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:N-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2{2|C<3>}	59.5491	0.435	2	59.5491	0.189	2	59.1029	0.214	5	58.2916	0.293	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:N-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2{2|C<3>}	58.8317	0.000	1	58.8317	0.000	1	59.1029	0.214	5	58.2916	0.293	26	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:2:2:	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[3]-4:C-2:C-2:	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CN)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CN)2{2|C<3>}	60.8949	0.000	1	60.8949	0.000	1	60.8949	0.000	1	60.8949	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-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[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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	58.5067	0.000	1	58.5067	0.000	1	59.4190	0.353	7	59.2482	0.316	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-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[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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H){2|C<3>}	59.7983	0.236	4	59.7983	0.056	4	59.4190	0.353	7	59.2482	0.316	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-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[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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H){2|C<3>}	59.1165	0.598	2	59.1165	0.357	2	59.4190	0.353	7	59.2482	0.316	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H){2|C<3>}	58.7571	0.000	2	58.7571	0.000	2	58.8496	0.026	3	59.2482	0.316	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H){2|C<3>}	59.0345	0.000	1	59.0345	0.000	1	58.8496	0.026	3	59.2482	0.316	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:4:1:	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[3]-4:C-4:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H)	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H){2|C<3>}	58.4483	0.000	1	58.4483	0.000	1	58.4483	0.000	1	58.4483	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:1:	4:4:4:2:	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[3]-4:S-4:C-2:	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN)	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN){2|C<3>}	60.5020	0.000	1	60.5020	0.000	1	60.5020	0.000	1	60.5020	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	3:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-3:N-3:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CN)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CN)(H)2{2|C<3>}	58.7371	0.044	2	58.7371	0.002	2	58.7371	0.002	2	58.7371	0.002	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:3:4:1:	3:4:4:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-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[3](C[5a]C[5a]O[5a])(C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)	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[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>}	57.9904	0.000	1	57.9904	0.000	1	57.9904	0.000	1	57.9904	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-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[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H)	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[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>}	59.3543	0.000	1	59.3543	0.000	1	59.3543	0.000	1	59.3543	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:3:4:2:	4:3:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[6a]-3:C[3]-4:C-2:	C[3]-4:C[6a]-3:C[3]-4:H-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[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	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[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>}	59.1717	0.000	1	59.1717	0.000	1	59.1717	0.000	1	59.1717	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	57.6962	0.000	1	57.6962	0.000	1	57.6261	0.282	16	58.4586	0.901	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	57.3766	0.000	1	57.3766	0.000	1	57.6261	0.282	16	58.4586	0.901	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	57.5235	0.000	1	57.5235	0.000	1	57.6261	0.282	16	58.4586	0.901	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	57.9571	0.000	1	57.9571	0.000	1	57.6261	0.282	16	58.4586	0.901	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	57.9256	0.000	1	57.9256	0.000	1	57.6261	0.282	16	58.4586	0.901	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	58.4074	0.000	1	58.4074	0.000	1	57.6261	0.282	16	58.4586	0.901	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	57.5132	0.598	10	57.5132	0.358	10	57.6261	0.282	16	58.4586	0.901	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:1:1:	4:4:1:1:	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]-4:H-1: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[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	59.0877	0.000	1	59.0877	0.000	1	59.2910	0.101	16	58.4586	0.901	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-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[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	59.3045	0.324	15	59.3045	0.105	15	59.2910	0.101	16	58.4586	0.901	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	58.7223	0.044	2	58.7223	0.002	2	58.7223	0.002	2	59.1746	0.473	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	59.0790	0.000	1	59.0790	0.000	1	59.0790	0.000	1	59.1746	0.473	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:N-3:N-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NC[5]C)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(NC[5]C)2	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	60.1747	0.000	1	60.1747	0.000	1	60.1747	0.000	1	59.1746	0.473	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:3:2:	3:4:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-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[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H)	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[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H){2|C<3>,2|H<1>}	62.1956	0.000	1	62.1956	0.000	1	62.1956	0.000	1	62.1956	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:C-4:F-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	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[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	57.2572	0.000	1	57.2572	0.000	1	57.2572	0.000	1	58.1238	1.502	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	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[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	58.9903	0.000	1	58.9903	0.000	1	58.9903	0.000	1	58.1238	1.502	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:3:	4:4:4:4:	4:4:4:1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-4:C-4:	C[5]-4:C[3]-4:C[3]-4:H-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[3](C[5]C[5]O[5]H)(C[3]C[3]CC)2(H)	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[3](C[5]C[5]O[5]H)(C[3]C[3]CC)2(H){1|C<4>,1|O<2>,2|H<1>}	57.8118	0.000	1	57.8118	0.000	1	57.8118	0.000	1	57.8118	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:4:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	59.2807	0.000	1	59.2807	0.000	1	59.2807	0.000	1	59.2807	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:4:	4:3:4:1:	4:4:1:1:	C[3]-4:C[3]-4:B[5]-3:C-4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH)	C[3](C[3]B[5]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH){2|C<3>,2|C<4>}	C[3](C[3]B[5]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,2|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(H)2{2|C<3>,2|O<2>}	58.8413	0.000	1	58.8413	0.000	1	58.8413	0.000	1	58.8413	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:B[5]-3:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(B[5]O[5]2)(CC[6a]HN)	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(B[5]O[5]2)(CC[6a]HN){2|C<4>}	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2{2|O<2>}	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2{2|O<2>}	57.7799	0.000	1	57.7799	0.000	1	57.7799	0.000	1	57.9094	0.107	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)2	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){2|Br<1>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)2{2|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Br)2{2|C<4>,3|C<3>}	58.0595	0.204	2	58.0595	0.042	2	58.0595	0.042	2	57.9094	0.107	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH){2|Cl<1>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(H)2{2|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Cl)2{2|C<4>,3|C<3>}	57.8809	0.386	6	57.8809	0.149	6	57.8809	0.149	6	57.9094	0.107	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:4:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-3:C-4:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)2(H)2	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[3](C[3]C[3]CC)2(H)2	59.4820	0.000	1	59.4820	0.000	1	59.4820	0.000	1	59.4820	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H)	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H){1|C<3>,1|N<2>}	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|Se<2>,1|C<4>,1|N<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	59.7904	0.000	1	59.7904	0.000	1	59.7904	0.000	1	59.8565	0.189	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H)	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){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>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	59.6287	0.000	1	59.6287	0.000	1	59.8303	0.073	3	59.8565	0.189	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H)	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){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>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	59.9312	0.292	2	59.9312	0.085	2	59.8303	0.073	3	59.8565	0.189	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	60.1410	0.319	2	60.1410	0.102	2	59.9975	0.248	12	59.8565	0.189	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	59.5415	0.000	1	59.5415	0.000	1	59.9975	0.248	12	59.8565	0.189	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	60.0945	0.316	3	60.0945	0.100	3	59.9975	0.248	12	59.8565	0.189	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	59.7613	0.714	4	59.7613	0.510	4	59.9975	0.248	12	59.8565	0.189	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|N<3>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	60.5809	0.000	1	60.5809	0.000	1	59.9975	0.248	12	59.8565	0.189	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	60.2366	0.000	1	60.2366	0.000	1	59.9975	0.248	12	59.8565	0.189	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:P-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2{2|C<3>}	59.6404	0.046	2	59.6404	0.002	2	59.5305	0.037	3	59.8565	0.189	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:P-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2{2|C<3>}	59.3107	0.000	1	59.3107	0.000	1	59.5305	0.037	3	59.8565	0.189	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:S-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2{2|C<3>}	59.5720	0.314	2	59.5720	0.099	2	59.5720	0.099	2	59.8565	0.189	21	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:2:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(H)	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){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>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H){2|C<3>}	59.6418	0.000	1	59.6418	0.000	1	59.6418	0.000	1	59.6418	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:3:2:	C[3]-4:C[3]-4:S-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HS)(H)	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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN){2|C<3>}	60.6577	0.000	1	60.6577	0.000	1	60.6577	0.000	1	60.6577	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	61.0434	0.000	1	61.0434	0.000	1	61.0434	0.000	1	61.0434	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2{2|C<3>}	60.6089	0.000	1	60.6089	0.000	1	60.6089	0.000	1	60.6089	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:2:	4:4:3:2:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:O-2:	C[3]-4:C[3]-4:N-3:O-2:	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H)	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)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H){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>}	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC){2|C<3>}	59.5744	0.000	1	59.5744	0.000	1	59.5744	0.000	1	59.5744	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H)	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	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>}	60.2950	0.000	1	60.2950	0.000	1	60.1432	0.047	4	60.1432	0.047	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H)	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	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>}	59.8238	0.000	1	59.8238	0.000	1	60.1432	0.047	4	60.1432	0.047	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H)	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H){2|C<3>}	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>}	60.2270	0.048	2	60.2270	0.002	2	60.1432	0.047	4	60.1432	0.047	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:3:	4:4:3:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(H)	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(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[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H){2|C<3>}	61.1347	0.000	1	61.1347	0.000	1	61.1347	0.000	1	61.1347	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:3:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:N-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS)	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H)	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H){2|C<3>}	60.5708	0.000	1	60.5708	0.000	1	60.1558	0.344	2	60.1558	0.344	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:3:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:N-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS)	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	59.7408	0.000	1	59.7408	0.000	1	60.1558	0.344	2	60.1558	0.344	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	3:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:P-4:H-1:	C[5]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(PPdCC)(H)	C[3](C[5]N[5]O[5])(C[3]C[3]HH)(C[3]C[3]HP)(CH3)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(PPdCC)(H){1|N<3>,1|O<2>}	C[3](C[5]N[5]O[5])(C[3]C[3]HH)(C[3]C[3]HP)(CH3){1|Pd<4>,2|C<4>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HP)(H)2{1|N<3>,1|O<2>}	59.8482	0.000	1	59.8482	0.000	1	59.8482	0.000	1	59.8482	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:3:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H){1|C<4>,1|H<1>,7|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH){1|C<4>,5|C<3>,5|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2{1|C<4>,1|H<1>,5|C<3>}	59.5431	0.000	1	59.7092	0.079	3	59.7092	0.079	3	59.7092	0.079	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:3:4:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H){1|C<4>,2|H<1>,6|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH){1|C<4>,5|C<3>,5|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2{1|C<4>,1|H<1>,5|C<3>}	59.7923	0.341	2	59.7092	0.079	3	59.7092	0.079	3	59.7092	0.079	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:3:3:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H)	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]CH)	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H){6|C<3>}	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]CH){4|H<1>,6|C<3>}	61.2518	0.000	1	61.2518	0.000	1	61.2518	0.000	1	61.2518	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)2(CHHO)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)2(CHHO)(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|C<4>,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>}	61.6270	0.066	3	61.3486	0.313	4	61.3486	0.313	4	60.9361	0.523	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)2(CHHO)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)2(CHHO)(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[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>}	60.5132	0.000	1	61.3486	0.313	4	61.3486	0.313	4	60.9361	0.523	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H)	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H){1|H<1>,7|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H){2|C<4>,3|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H){2|C<4>,3|H<1>,4|C<3>}	60.5237	0.674	4	60.5237	0.455	4	60.5237	0.455	4	60.9361	0.523	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,3|C<4>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2{2|C<3>,3|C<4>}	59.9085	0.000	1	59.9085	0.000	1	59.9085	0.000	1	60.4795	2.369	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H){2|C<3>,2|C<4>,4|H<1>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<4>,2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{2|C<4>,3|C<3>}	62.6738	0.000	1	62.6738	0.000	1	61.4557	2.968	2	60.4795	2.369	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H){1|C<4>,1|N<3>,4|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|N<3>,3|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|H<1>,2|C<3>,2|N<3>}	60.2376	0.000	1	60.2376	0.000	1	61.4557	2.968	2	60.4795	2.369	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[3]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[5]C[5]O[5]H)(C[3]C[3]FH)(H)	C[3](C[3]C[3]C[5]H)(C[6a]C[6a]2)(C[3]C[3]FH)(H)	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){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	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>}	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>}	59.0980	0.000	1	59.0980	0.000	1	59.0980	0.000	1	60.4795	2.369	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:B[5]-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H)	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H){2|C<3>,2|O<2>}	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,2|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H){2|C<3>,2|C<4>}	61.0503	0.000	1	61.0503	0.000	1	61.0503	0.000	1	60.2678	1.225	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:4:3:1:	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[3]-4:C-3:H-1:	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)	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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H){2|C<3>}	59.4853	0.000	1	59.4853	0.000	1	59.4853	0.000	1	60.2678	1.225	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,3|C<4>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H){2|C<3>,3|C<4>}	60.4300	0.663	2	60.4300	0.439	2	60.4300	0.439	2	60.2333	0.282	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H){1|C<4>,2|C<3>,2|S<2>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){1|C<4>,2|C<3>,2|H<1>,2|S<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H){2|C<3>,2|C<4>}	59.6811	0.000	1	59.6811	0.000	1	59.6811	0.000	1	60.2333	0.282	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H){2|C<3>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){1|C<4>,2|C<3>,2|H<1>,2|S<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H){1|C<4>,2|C<3>,2|S<2>}	60.3920	0.000	1	60.3920	0.000	1	60.3920	0.000	1	60.2333	0.282	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:1:	4:4:4:3:	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[3]-4:C-4:C-3:	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)	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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO){2|C<3>}	60.4140	0.000	1	60.4140	0.000	1	60.4140	0.000	1	60.4140	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:2:	3:4:4:2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:O-2:	C[5a]-3:C[3]-4:C[3]-4:O-2:	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H)	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)	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H){1|S<2>,3|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>}	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>}	60.4050	0.000	1	60.4050	0.000	1	60.4050	0.000	1	60.4050	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:3:4:3:	4:3:4:1:	C[3]-4:C[3]-4:C-4:H-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](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(H)	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[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(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[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>}	61.0498	0.000	1	61.0498	0.000	1	61.0498	0.000	1	61.0498	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3,6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2{3|C<4>}	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2{3|C<4>}	59.7763	0.000	1	59.7763	0.000	1	59.7763	0.000	1	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	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	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	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	59.3237	0.000	1	59.3237	0.000	1	59.3237	0.000	1	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	59.0576	0.000	1	59.0576	0.000	1	59.0576	0.000	1	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CAmOO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CAmOO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	58.5752	0.309	3	58.5752	0.095	3	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.9393	0.474	4	59.9393	0.225	4	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.9084	0.360	8	59.9084	0.130	8	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CCHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	57.9675	1.695	2	57.9675	2.874	2	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.9854	0.024	2	59.9854	0.001	2	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.9104	0.354	2	59.9104	0.125	2	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.9479	0.194	2	59.9479	0.038	2	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	60.0340	0.936	7	60.0340	0.877	7	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CC[6]CP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]CP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.5626	0.000	1	59.5626	0.000	1	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CC[6]HH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]HH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.6534	0.000	1	59.6534	0.000	1	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.5355	0.000	1	59.5355	0.000	1	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	60.3650	0.608	4	60.3650	0.369	4	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	60.0634	0.555	7	60.0634	0.308	7	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CC[6a]CP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.6899	0.000	1	59.6899	0.000	1	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	60.6623	0.000	1	60.6623	0.000	1	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	55.3463	0.000	1	55.3463	0.000	1	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CHHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	60.0838	0.219	7	60.0838	0.048	7	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.8374	0.384	13	59.8374	0.147	13	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CHHP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.4729	0.324	2	59.4729	0.105	2	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CNPP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNPP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.7709	0.000	1	59.7709	0.000	1	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.7908	0.426	13	59.7908	0.182	13	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CN[6]RuC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN[6]RuC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	59.1485	0.000	1	59.1485	0.000	1	59.7688	0.638	84	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	59.5995	0.000	1	59.5995	0.000	1	59.5995	0.000	1	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	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[3]2H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>}	59.8209	0.000	1	59.7354	0.037	5	59.7354	0.037	5	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){1|C<4>,3|C<3>,3|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	59.9979	0.000	1	59.7354	0.037	5	59.7354	0.037	5	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){3|C<4>,4|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	59.6194	0.128	3	59.7354	0.037	5	59.7354	0.037	5	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[5]C[5]2H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	59.9970	0.000	1	59.9970	0.000	1	59.9970	0.000	1	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[6]C[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[6]C[6]2H)(H){1|C<3>,1|C<4>,4|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	60.2709	0.000	1	60.2709	0.000	1	60.3243	0.006	2	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[6]C[6]2O)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[6]C[6]2O)(H){1|C<4>,1|N<3>,4|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	60.3777	0.000	1	60.3777	0.000	1	60.3243	0.006	2	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4: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	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	60.6417	0.326	21	60.6417	0.106	21	60.6417	0.106	21	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(PC[6a]CS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)2(PC[6a]CS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	58.7049	0.000	1	58.7049	0.000	1	58.7049	0.000	1	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	59.4924	0.000	1	59.4924	0.000	1	59.4924	0.000	1	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[4]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[4]C[4,5]C[4]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	C[3](C[4]C[4,5]C[4]H)(C[3]C[3]HH)2(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	59.9238	0.000	1	59.9238	0.000	1	59.9238	0.000	1	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5,5]N[5,5]C[5]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5,5]N[5,5]C[5]2)(C[3]C[3]HH)2(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|N<3>}	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|N<3>}	60.8292	0.000	1	60.8292	0.000	1	60.8292	0.000	1	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5,6]C[3]O[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6]C[3]O[5])(C[3]C[3]HH)2(H){1|C<3>,1|H<1>,5|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	59.5488	0.340	6	59.5488	0.116	6	59.4058	0.356	11	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5,6]C[5]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6]C[5]H)(C[3]C[3]HH)2(H){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	58.0570	0.000	1	58.0570	0.000	1	59.4058	0.356	11	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|O<2>}	59.4252	0.000	1	59.4252	0.000	1	59.4058	0.356	11	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	60.0931	0.000	1	60.0931	0.000	1	59.4058	0.356	11	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5,6a]N[5,6]C)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6a]N[5,6]C)(C[3]C[3]HH)2(H){4|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	58.7782	0.000	1	58.7782	0.000	1	59.4058	0.356	11	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5]N[5]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5]N[5]H)(C[3]C[3]HH)2(H){1|S<4>,2|C<3>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	59.8174	0.000	1	59.8174	0.000	1	59.4058	0.356	11	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[6,6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6,6]N[5,6,6]C[3x6]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6,6]N[5,6,6]C[3x6]H)(C[3]C[3]HH)2(H){1|O<2>,2|C<3>,2|C<4>}	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	59.7823	0.000	1	59.7823	0.000	1	59.9132	0.034	2	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[6,6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6,6]O[6,6]C[6]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6,6]O[6,6]C[6]2)(C[3]C[3]HH)2(H){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|O<2>}	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|O<2>}	60.0440	0.000	1	60.0440	0.000	1	59.9132	0.034	2	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-1:	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	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2	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>}	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2{1|O<2>,2|C<3>}	60.7271	0.000	1	60.7271	0.000	1	60.7271	0.000	1	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6]C[5,6]N[6]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[5,6]N[6]H)(C[3]C[3]HH)2(H){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	59.3775	0.000	1	59.3775	0.000	1	59.6196	0.089	4	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6]C[6,6]C[6]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[6,6]C[6]H)(C[3]C[3]HH)2(H){1|H<1>,2|C<3>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	59.5225	0.013	2	59.5225	0.000	2	59.6196	0.089	4	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[6]C[6]O[6]O)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[6]O[6]O)(C[3]C[3]HH)2(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,2|O<2>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,2|O<2>}	60.0558	0.000	1	60.0558	0.000	1	59.6196	0.089	4	59.8747	0.578	139	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(CH3)2	59.9753	0.000	1	59.9753	0.000	1	59.9753	0.000	1	59.7711	0.083	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	59.5669	0.000	1	59.5669	0.000	1	59.5669	0.000	1	59.7711	0.083	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	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	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	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	59.1135	0.000	1	59.1135	0.000	1	59.1135	0.000	1	60.1052	0.752	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<4>,1|H<1>,1|O<2>}	60.6011	0.171	2	60.6011	0.029	2	60.6011	0.029	2	60.1052	0.752	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	3:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H)	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	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>}	60.8118	0.718	3	60.8118	0.515	3	60.5964	0.345	5	60.5964	0.345	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	3:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H)	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H){2|C<3>}	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>}	60.2476	0.000	1	60.2476	0.000	1	60.5964	0.345	5	60.5964	0.345	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	3:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H)	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H){2|C<3>}	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>}	60.2988	0.000	1	60.2988	0.000	1	60.5964	0.345	5	60.5964	0.345	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	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[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	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	59.3314	0.000	1	59.3314	0.000	1	59.3314	0.000	1	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CCCH)(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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(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	59.6567	0.000	1	59.6567	0.000	1	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CCHH)(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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(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	60.5222	0.284	2	60.5222	0.080	2	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	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	60.0870	0.264	2	60.0870	0.069	2	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CCHO)(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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(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	60.4926	0.000	2	60.4926	0.000	2	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	C[3](C[3]C[3]CH)2(H)2	60.3875	0.000	1	60.3875	0.000	1	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[3]CH)2(H)2	59.9247	0.452	3	59.9247	0.204	3	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	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	60.7324	0.698	2	60.7324	0.487	2	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)2(H)2	61.0963	0.000	1	61.0963	0.000	1	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)2(H)2	59.6860	0.000	1	59.6860	0.000	1	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	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	60.0759	0.000	1	60.0759	0.000	1	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CF3)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)2(H)2	59.7845	0.000	1	59.7845	0.000	1	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)2(H)2	60.3128	0.000	1	60.3128	0.000	1	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CH3)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	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	59.7295	0.000	1	59.7295	0.000	1	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-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]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)2(H)2	59.3969	0.000	1	59.3969	0.000	1	60.1784	0.247	20	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:I-1:	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	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)	60.6277	0.000	1	60.6277	0.000	1	60.6277	0.000	1	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	59.5459	0.000	1	59.5459	0.000	1	59.5459	0.000	1	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H){1|C<3>,1|C<4>}	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|C<4>}	59.4767	0.000	1	59.4767	0.000	1	59.4767	0.000	1	60.1063	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H){2|H<1>,3|C<4>,4|C<3>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H){2|H<1>,3|C<4>,4|C<3>}	59.3951	0.000	1	59.3951	0.000	1	59.3951	0.000	1	60.9017	1.591	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CHO)(H)	C[3](C[3]C[3]CH)2(COO)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CHO)(H)	C[3](C[3]C[3]CH)2(COO)(H)	60.8841	0.354	2	60.8841	0.125	2	60.8841	0.125	2	60.9017	1.591	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[4]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[4]C[4,6,6]C[4]H)(C[3]C[3]CH)2(H)	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[3](C[4]C[4,6,6]C[4]H)(C[3]C[3]CH)2(H){2|H<1>,3|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[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H){1|H<1>,2|C<4>}	62.4438	0.000	1	62.4438	0.000	1	62.4438	0.000	1	60.9017	1.591	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	61.2882	0.202	2	61.2882	0.041	2	60.6420	0.326	10	60.5812	0.437	13	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	60.6550	0.003	2	60.6550	0.000	2	60.6420	0.326	10	60.5812	0.437	13	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	60.1087	0.058	2	60.1087	0.003	2	60.6420	0.326	10	60.5812	0.437	13	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	60.3972	0.417	2	60.3972	0.174	2	60.6420	0.326	10	60.5812	0.437	13	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	60.7610	1.080	2	60.7610	1.166	2	60.6420	0.326	10	60.5812	0.437	13	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	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)	61.1205	0.000	1	61.1205	0.000	1	60.9692	0.046	2	60.5812	0.437	13	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	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)	60.8179	0.000	1	60.8179	0.000	1	60.9692	0.046	2	60.5812	0.437	13	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	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[3](C[3]C[3]CH)2(SC[6a]OO)(H)	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)	59.1965	0.000	1	59.1965	0.000	1	59.1965	0.000	1	60.5812	0.437	13	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	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)	61.1549	0.000	1	61.1549	0.000	1	61.1549	0.000	1	61.1549	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	60.7259	0.000	1	60.7259	0.000	1	60.3529	0.242	20	60.4472	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	59.8984	0.352	2	59.8984	0.124	2	60.3529	0.242	20	60.4472	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(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[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(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	60.3695	0.335	9	60.3695	0.112	9	60.3529	0.242	20	60.4472	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	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	59.8927	0.000	1	59.8927	0.000	1	60.3529	0.242	20	60.4472	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CH3)2	59.6526	0.599	2	59.6526	0.359	2	60.3529	0.242	20	60.4472	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CH)2(CH3)2	60.8892	0.288	2	60.8892	0.083	2	60.3529	0.242	20	60.4472	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CH3)2	60.7441	0.416	3	60.7441	0.173	3	60.3529	0.242	20	60.4472	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	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[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[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>}	60.9189	0.494	4	60.9189	0.244	4	60.9189	0.244	4	60.4472	0.278	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:2:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H)	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[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[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>}	60.7828	0.059	2	60.7828	0.004	2	60.7828	0.004	2	60.7828	0.004	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:3:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	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)	C[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	61.2119	0.000	1	61.2119	0.000	1	61.2119	0.000	1	60.6647	0.599	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	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[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	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	60.1176	0.000	1	60.1176	0.000	1	60.1176	0.000	1	60.6647	0.599	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H){2|C<3>,3|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,3|C<4>}	60.4596	0.871	2	60.4596	0.759	2	60.4596	0.759	2	60.4596	0.759	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	B[5,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,3|C<4>}	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H){1|N<4>,2|O<2>}	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2{1|N<4>,2|O<2>}	59.7194	1.623	4	59.7194	2.635	4	59.7194	2.635	4	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	B[5,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H)	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H){1|N<4>,2|O<2>}	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,3|C<4>}	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2{1|N<4>,2|O<2>}	60.2193	2.646	4	60.2193	7.001	4	60.2193	7.001	4	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CH)2(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CH)2(Cl)2	59.4607	0.415	4	59.4607	0.172	4	59.4607	0.172	4	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	C[3](C[3]C[3]CH)2(H)2	60.0776	0.165	3	60.0776	0.027	3	60.1600	0.055	14	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)2(H)2	60.1561	0.000	1	60.1561	0.000	1	60.1600	0.055	14	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	C[3](C[3]C[3]CH)2(H)2	60.0276	0.000	1	60.0276	0.000	1	60.1600	0.055	14	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)2(H)2	60.1069	0.595	2	60.1069	0.355	2	60.1600	0.055	14	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	C[3](C[3]C[3]CH)2(H)2	60.3910	0.087	3	60.3910	0.007	3	60.1600	0.055	14	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)2(H)2	60.1618	0.000	1	60.1618	0.000	1	60.1600	0.055	14	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)2(H)2	60.1688	0.193	2	60.1688	0.037	2	60.1600	0.055	14	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)2(H)2	59.9368	0.000	1	59.9368	0.000	1	60.1600	0.055	14	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2{1|H<1>,2|C<4>}	59.3494	0.188	2	59.3494	0.035	2	59.3494	0.035	2	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	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	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	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	59.1764	0.000	1	59.1764	0.000	1	59.1764	0.000	1	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2{1|H<1>,2|C<4>}	59.7621	0.367	2	59.7621	0.135	2	59.7621	0.135	2	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4: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)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	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)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	61.2162	0.000	1	61.2162	0.000	1	61.2162	0.000	1	59.9516	1.141	32	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	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[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	58.7803	0.000	1	58.7803	0.000	1	58.7803	0.000	1	58.7803	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H){1|C<3>,2|C<4>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H){3|C<4>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H){3|C<4>}	59.5596	0.000	1	59.5596	0.000	1	59.5596	0.000	1	60.0000	0.512	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H){3|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H){1|C<3>,2|C<4>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H){3|C<4>}	60.2202	0.300	2	60.2202	0.090	2	60.2202	0.090	2	60.0000	0.512	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	61.3046	0.000	1	61.3046	0.000	1	60.4703	1.392	2	60.0000	0.512	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	59.6359	0.000	1	59.6359	0.000	1	60.4703	1.392	2	60.0000	0.512	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H)	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H)	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H)	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H){2|O<2>,4|C<4>,4|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>}	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H){2|O<2>,4|C<4>,4|H<1>}	60.0000	0.705	3	60.0000	0.498	3	60.0000	0.498	3	60.0000	0.512	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	59.0595	0.000	1	59.0595	0.000	1	59.0595	0.000	1	60.0000	0.512	9	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	59.9987	0.258	4	59.9987	0.067	4	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	59.6346	0.000	1	59.6346	0.000	1	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	59.4204	0.042	4	59.4204	0.002	4	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	60.0238	1.268	2	60.0238	1.608	2	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	C[3](C[3]C[3]CH)2(CH3)2	60.2718	0.000	1	60.2718	0.000	1	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	C[3](C[3]C[3]CH)2(CH3)2	60.5397	0.000	1	60.5397	0.000	1	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	C[3](C[3]C[3]CH)2(CH3)2	60.1199	0.000	1	60.1199	0.000	1	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	C[3](C[3]C[3]CH)2(CH3)2	60.3446	0.000	1	60.3446	0.000	1	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	60.3709	0.000	1	60.3709	0.000	1	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	59.4319	0.000	1	59.4319	0.000	1	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	59.3498	0.000	1	59.3498	0.000	1	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	59.9824	0.000	1	59.9824	0.000	1	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	60.2615	0.000	1	60.2615	0.000	1	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	C[3](C[3]C[3]CH)2(CH3)2	59.8697	0.309	2	59.8697	0.095	2	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	59.5559	0.000	1	59.5559	0.000	1	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	C[3](C[3]C[3]CH)2(CH3)2	59.3743	0.441	2	59.3743	0.195	2	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	60.7477	0.000	1	60.7477	0.000	1	59.8778	0.249	26	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(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|H<1>,1|O<2>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	59.8854	0.000	1	59.5457	0.219	3	59.6807	0.219	4	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(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){2|H<1>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	59.3759	0.515	2	59.5457	0.219	3	59.6807	0.219	4	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|H<1>,2|C<3>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>}	60.0856	0.000	1	60.0856	0.000	1	59.6807	0.219	4	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H)	C[3](C[5]C[5]O[5]O)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H){1|C<3>,2|O<2>}	C[3](C[5]C[5]O[5]O)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|O<1>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3){1|C<3>,2|O<2>}	59.9853	0.752	3	59.9853	0.566	3	60.0639	0.402	4	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[5]C[5,5]C[5]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[5]C[5,5]C[5]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,1|O<2>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	60.2996	0.000	1	60.2996	0.000	1	60.0639	0.402	4	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[6]C[5,5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[3](C[6]C[5,5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	59.8009	0.000	1	59.8009	0.000	1	59.8694	0.572	11	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	59.7184	0.000	1	59.8290	0.690	9	59.8694	0.572	11	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	59.9303	0.170	2	59.8290	0.690	9	59.8694	0.572	11	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	59.8137	1.044	6	59.8290	0.690	9	59.8694	0.572	11	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[6]C[6]O[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6]O[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<3>,3|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|C<4>,1|H<1>,1|O<2>}	60.3009	0.000	1	60.3009	0.000	1	59.8694	0.572	11	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|H<1>,1|O<2>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(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>}	60.0473	0.000	1	59.6980	0.895	3	59.6980	0.895	3	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){2|H<1>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(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>}	59.5234	1.267	2	59.6980	0.895	3	59.6980	0.895	3	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H){2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H){1|H<1>,2|S<2>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|S<2>}	59.1986	0.000	1	59.1986	0.000	1	59.1986	0.000	1	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[5]C[5,5]C[5]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	C[3](C[5]C[5,5]C[5]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,1|O<2>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(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>}	59.6279	0.000	1	59.6279	0.000	1	59.6279	0.000	1	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[6]C[5,5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[6]C[5,5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	59.7574	0.000	1	59.7574	0.000	1	59.7944	0.489	11	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	59.5845	0.000	1	59.8319	0.598	9	59.7944	0.489	11	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	60.1668	0.294	2	59.8319	0.598	9	59.7944	0.489	11	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	59.7616	0.936	6	59.8319	0.598	9	59.7944	0.489	11	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[6]C[6]O[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[6]C[6]O[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<3>,3|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|C<4>,1|H<1>,1|O<2>}	59.4939	0.000	1	59.4939	0.000	1	59.7944	0.489	11	59.8365	0.356	61	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(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	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(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	59.4549	0.000	1	59.4549	0.000	1	59.3216	0.053	4	59.7263	0.425	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(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	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(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	59.4701	0.000	1	59.4701	0.000	1	59.3216	0.053	4	59.7263	0.425	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(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	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(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	59.1806	0.280	2	59.1806	0.078	2	59.3216	0.053	4	59.7263	0.425	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:S-4:C-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	60.5356	0.000	2	60.5356	0.000	2	60.5356	0.000	2	59.7263	0.425	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	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[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	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	60.8945	0.484	2	60.8945	0.234	2	60.1959	0.885	4	60.8062	0.708	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	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[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	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	59.4972	0.685	2	59.4972	0.469	2	60.1959	0.885	4	60.8062	0.708	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	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[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	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	60.9587	0.077	2	60.9587	0.006	2	60.9587	0.006	2	60.8062	0.708	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CH3)(H)	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[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[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>}	61.3403	0.587	4	61.3403	0.344	4	61.3403	0.344	4	60.8062	0.708	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:3:	4:4:4:1:	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]-4:C-4:H-1:	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)	C[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	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)	C[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	60.1362	0.049	2	60.1362	0.002	2	60.1362	0.002	2	60.2571	0.021	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:Br-1:	C[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	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[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	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)	60.3780	0.044	2	60.3780	0.002	2	60.3780	0.002	2	60.2571	0.021	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]Br2)(C[3]C[3]CH)(CCHH)(CH3)	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)	C[3](C[3]C[3]Br2)(C[3]C[3]CH)(CCHH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)2	58.9883	0.779	2	58.9883	0.606	2	58.9883	0.606	2	59.3568	0.589	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:Br-1:H-1:	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(CH3)2	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)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	59.0069	0.000	1	59.0069	0.000	1	59.0069	0.000	1	59.3568	0.589	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	59.6068	0.242	2	59.6068	0.059	2	59.6068	0.059	2	59.3568	0.589	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:F-1:F-1:	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(CCHH)(CH3)	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)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(CCHH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(F)2	57.9339	0.220	2	57.9339	0.049	2	57.9339	0.049	2	59.3568	0.589	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	59.9209	0.059	2	59.9209	0.003	2	59.9209	0.003	2	59.3568	0.589	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(C[5]C[5]2O)(CH3)	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H){1|O<2>,2|C<4>}	C[3](C[3]C[3]CH)(C[3]C[3]HH)(C[5]C[5]2O)(CH3){3|C<4>,3|H<1>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2{1|O<2>,2|C<4>}	60.0276	0.205	3	60.0276	0.042	3	60.0276	0.042	3	59.3568	0.589	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:N[6]-4:C-4:	C[3]-4:C[3]-4:F-1:F-1:	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H)	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	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H){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>}	C[3](C[3]C[3]N[6]C)(C[3]C[3]CH)(F)2{1|H<1>,2|C<4>}	58.8790	0.066	2	58.8790	0.004	2	58.8790	0.004	2	59.3568	0.589	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:S-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	60.3317	0.000	1	60.3317	0.000	1	60.3317	0.000	1	59.3568	0.589	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)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|H<1>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	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>}	59.6290	0.000	1	59.6290	0.000	1	59.6290	0.000	1	59.3568	0.589	16	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:3:3:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CH3)2	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){1|C<4>,1|O<2>,2|H<1>}	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[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)2{1|C<4>,1|H<1>,1|O<2>}	61.6963	0.000	1	61.6963	0.000	1	61.6963	0.000	1	61.6963	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H){1|H<1>,2|S<2>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|S<2>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H){2|C<4>}	60.5657	0.000	1	60.5657	0.000	1	60.5657	0.000	1	59.7230	0.390	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|H<1>,2|C<3>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	60.1755	0.000	1	60.1755	0.000	1	60.1755	0.000	1	59.7230	0.390	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[5]C[5]O[5]O)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H)	C[3](C[5]C[5]O[5]O)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|O<1>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3){1|C<3>,2|O<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H){1|C<3>,2|O<2>}	59.2913	0.207	3	59.2913	0.043	3	59.2913	0.043	3	59.7230	0.390	5	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:1:	4:4:4:4:	4:4:4:4:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)2(PC[6a]2Pd)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HP)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]HP)(CH3)2	C[3](C[3]C[3]CC)2(PC[6a]2Pd)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HP)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]HP)(CH3)2	58.9471	0.000	1	58.9471	0.000	1	58.9471	0.000	1	58.9471	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	3:4:4:1:	4:4:3:3:	C[3]-4:C[3]-4:S-4:C-2:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CS)(H)	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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2{2|C<3>}	59.2605	0.000	1	59.2605	0.000	1	59.2605	0.000	1	59.2605	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	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]-4:H-1:H-1:	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	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)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	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	60.7340	0.000	1	60.7340	0.000	1	60.7340	0.000	1	60.2262	1.584	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1: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	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	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>}	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	60.8574	0.070	3	60.8574	0.005	3	60.6876	0.065	5	60.2262	1.584	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	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	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	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>}	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	60.4330	0.182	2	60.4330	0.033	2	60.6876	0.065	5	60.2262	1.584	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:S-4:C-2:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	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	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	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	57.4113	0.000	1	57.4113	0.000	1	57.4113	0.000	1	60.2262	1.584	7	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:2:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:C[3]-4:S-2:Br-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]BrS)(C[3]C[3]HH)(CH3)(CN)	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	C[3](C[3]C[3]BrS)(C[3]C[3]HH)(CH3)(CN)	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	58.5889	0.000	1	58.5889	0.000	1	58.5889	0.000	1	58.5889	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	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	58.6843	0.000	1	58.6843	0.000	1	58.5396	0.042	2	58.5396	0.042	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(CC)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(CC)	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	58.3949	0.000	1	58.3949	0.000	1	58.5396	0.042	2	58.5396	0.042	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1: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)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	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)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	60.4664	0.000	1	60.4664	0.000	1	60.6470	0.018	4	59.9090	1.318	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1: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)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	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)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	60.6331	0.000	1	60.6331	0.000	1	60.6470	0.018	4	59.9090	1.318	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1: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)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	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)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	60.7442	0.047	2	60.7442	0.002	2	60.6470	0.018	4	59.9090	1.318	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:S-4:C-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	58.4331	0.000	2	58.4331	0.000	2	58.4331	0.000	2	59.9090	1.318	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	58.8727	0.000	1	58.8727	0.000	1	58.8727	0.000	1	58.8727	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:2:	4:4:4:2:	4:4:1:1:	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]-4:H-1:H-1:	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)	C[3](C[3]C[3]CO)2(H)2	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)	C[3](C[3]C[3]CO)2(H)2	59.6373	0.646	2	59.6373	0.418	2	59.6373	0.418	2	59.6373	0.418	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	3:3:4:4:	4:4:1:1:	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]-4:H-1: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[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(H)2{4|C<3>}	58.6481	0.000	1	58.6481	0.000	1	58.6481	0.000	1	58.6481	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	3:3:4:4:	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]-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[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){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[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H){4|C<3>}	59.7527	0.000	1	59.7527	0.000	1	59.7527	0.000	1	59.7527	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	58.9849	0.000	1	58.9849	0.000	1	59.0900	0.417	5	58.8205	0.769	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	59.6775	0.028	2	59.6775	0.001	2	59.0900	0.417	5	58.8205	0.769	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	58.1110	0.000	1	58.1110	0.000	1	59.0900	0.417	5	58.8205	0.769	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O){2|C<3>}	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	58.9990	0.000	1	58.9990	0.000	1	59.0900	0.417	5	58.8205	0.769	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:P-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]H)(C[3]C[3]CP)(H)2	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[3](C[3]C[6a]C[3]H)(C[3]C[3]CP)(H)2{2|C<3>}	57.4734	0.000	1	57.4734	0.000	1	57.4734	0.000	1	58.8205	0.769	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-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[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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H){2|C<3>}	58.9846	0.000	1	58.9846	0.000	1	58.9846	0.000	1	58.9846	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	57.9164	0.000	1	57.9164	0.000	1	58.6978	0.280	8	58.6978	0.280	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	58.7246	0.439	6	58.7246	0.192	6	58.6978	0.280	8	58.6978	0.280	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1: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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	59.3184	0.000	1	59.3184	0.000	1	58.6978	0.280	8	58.6978	0.280	8	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	3:4:4:4:	4:4:1:1:	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]-4:H-1: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[3](C[3]C[6a]C[3]C)(C[3]C[3]CP)(H)2	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[3](C[3]C[6a]C[3]C)(C[3]C[3]CP)(H)2{2|C<3>}	58.2008	0.004	2	58.2008	0.000	2	58.2008	0.000	2	58.3935	0.040	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	3:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:P-4:N-3:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PO3)(NCH)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]NP)(CH3)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]NP)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PO3)(NCH){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]NP)(CH3){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]NP)(H)2{2|C<3>}	58.4898	0.171	4	58.4898	0.029	4	58.4898	0.029	4	58.3935	0.040	6	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:3:4:1:	4:4:1:1:	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]-4:Br-1:Br-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[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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(Br)2{2|C<3>}	58.3006	0.000	1	58.3006	0.000	1	58.3006	0.000	1	58.3006	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:3:4:1:	4:4:4:1:	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]-4:Si-4:H-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[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){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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H){2|C<3>}	59.9177	0.000	1	59.9177	0.000	1	59.9177	0.000	1	59.9177	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	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[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	58.6694	0.000	1	58.6694	0.000	1	58.6694	0.000	1	58.9109	0.438	11	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	58.2216	0.000	1	58.2216	0.000	1	58.2216	0.000	1	58.9109	0.438	11	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	59.8049	0.000	1	59.8049	0.000	1	59.8049	0.000	1	58.9109	0.438	11	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CCHN)(NOO)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHN)(NOO)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	58.3212	0.204	2	58.3212	0.042	2	58.3212	0.042	2	58.9109	0.438	11	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:N-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	59.6152	0.000	1	59.6152	0.000	1	59.6152	0.000	1	58.9109	0.438	11	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	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]-4:H-1: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[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	59.2978	0.062	2	59.2978	0.004	2	59.2978	0.004	2	58.9109	0.438	11	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	58.3523	0.000	1	58.3523	0.000	1	58.3259	0.001	2	58.9109	0.438	11	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	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[3]-4:H-1:H-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[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	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[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	58.2995	0.000	1	58.2995	0.000	1	58.3259	0.001	2	58.9109	0.438	11	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:N-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(NCS)	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(NCS){4|C<3>}	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	59.8194	0.000	1	59.8194	0.000	1	59.8194	0.000	1	58.9109	0.438	11	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:2:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	59.3170	0.000	1	59.3170	0.000	1	59.3170	0.000	1	59.3170	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:N-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	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	58.8989	0.000	1	58.8989	0.000	1	58.8989	0.000	1	58.8989	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:3:4:	4:4:1:1:	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]-4:H-1: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[3](C[3]C[3]CC)2(H)2	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[3](C[3]C[3]CC)2(H)2	59.7003	0.000	1	59.7003	0.000	1	59.7003	0.000	1	59.7003	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-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[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	58.4826	0.078	2	58.4826	0.006	2	58.7200	0.200	4	57.9959	0.668	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-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[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	58.9574	0.606	2	58.9574	0.367	2	58.7200	0.200	4	57.9959	0.668	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	58.1270	0.039	2	58.1270	0.002	2	58.1270	0.002	2	57.9959	0.668	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:4:1:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-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[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	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[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2{1|C<3>,1|H<1>,1|O<2>}	57.2064	0.511	4	57.2064	0.261	4	57.2064	0.261	4	57.9959	0.668	10	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:C-4:Br-1:	C[3]-4:C[3]-4:C-4:H-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[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	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[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	59.4857	0.006	2	59.4857	0.000	2	59.4857	0.000	2	59.4857	0.000	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:3:	4:4:4:4:	4:4:1:1:	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]-4:H-1: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[3](C[3]C[3]CC)(C[3]C[3]CP)(H)2	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[3](C[3]C[3]CC)(C[3]C[3]CP)(H)2	58.2087	0.000	1	58.2087	0.000	1	58.2087	0.000	1	58.2087	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	3:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1: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)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]3)(H)2	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]HH)(C[3]C[3]3)(H){3|C<4>,3|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]3)(H)2{1|H<1>,3|C<4>,4|C<3>}	59.7985	0.000	1	59.7985	0.000	1	59.7985	0.000	1	59.7985	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	3:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	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{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[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H){2|C<3>}	59.9157	0.434	4	59.9157	0.188	4	59.9157	0.188	4	59.9157	0.188	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	3:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H){2|C<3>}	59.8340	0.000	1	59.8340	0.000	1	59.8340	0.000	1	59.8340	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	3:4:4:2:	4:4:4:4:	C[3]-4:C[3]-4:C-4:C-4:	C[6a]-3:C[3]-4:C[3]-4:C-2:	C[3]-4:C[3]-4:C-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(CC)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(CC){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2{2|C<3>}	60.8618	0.081	2	60.8618	0.007	2	60.8618	0.007	2	60.8618	0.007	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	3:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO)	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[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO){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[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	59.0357	0.000	1	59.0357	0.000	1	59.0357	0.000	1	59.0357	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	3:4:4:4:	4:4:2:2:	C[3]-4:C[3]-4:C-4:C-4:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:C-2:C-2:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2	C[3](C[6a]C[5a,6a]C[6a])(C[3]C[3]CC)2(CH3)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CN)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CH3)2{2|C<3>}	C[3](C[6a]C[5a,6a]C[6a])(C[3]C[3]CC)2(CH3){1|C<3>,1|N<3>,1|O<1>,1|S<2>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CN)2{2|C<3>}	61.8786	0.000	1	61.8786	0.000	1	61.8786	0.000	1	61.8786	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	58.4279	0.000	1	58.4279	0.000	1	58.4279	0.000	1	58.9836	0.659	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	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)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	59.1193	0.000	1	59.1193	0.000	1	58.7544	1.063	6	58.9836	0.659	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCHO)(CH3)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	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)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	59.5941	0.000	1	59.5941	0.000	1	58.7544	1.063	6	58.9836	0.659	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CC[3]HH)2	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	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	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	58.4533	1.171	4	58.4533	1.371	4	58.7544	1.063	6	58.9836	0.659	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	59.5415	0.464	5	59.5415	0.216	5	59.5415	0.216	5	58.9836	0.659	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3)	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3){3|C<4>,8|H<1>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{1|H<1>,5|C<4>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{1|H<1>,5|C<4>}	59.5711	0.137	3	59.5711	0.019	3	59.3297	0.191	8	58.9836	0.659	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{5|C<4>,9|H<1>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	59.5425	0.144	3	59.1848	0.254	5	59.3297	0.191	8	58.9836	0.659	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{6|C<4>,8|H<1>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	58.6483	0.125	2	59.1848	0.254	5	59.3297	0.191	8	58.9836	0.659	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH)	C[3](C[3]C[3]C[6]C)(C[3]C[3]Br2)(H)2	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){3|C<4>,3|H<1>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]Br2)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Br)2{1|H<1>,2|C<4>}	57.6847	0.000	1	57.6847	0.000	1	57.6847	0.000	1	58.9836	0.659	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH)	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH){3|C<4>,3|H<1>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2{1|H<1>,2|C<4>}	57.3888	0.000	1	57.3888	0.000	1	57.9894	0.721	2	58.9836	0.659	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CH3)	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CH3){2|C<3>,4|H<1>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2{1|H<1>,2|C<4>}	58.5899	0.000	1	58.5899	0.000	1	57.9894	0.721	2	58.9836	0.659	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[3]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[5]C[5,6a]N[5,5a]C[6a])(C[3]C[3]HH)2(CF3)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6a]N[5,5a]C[6a])(C[3]C[3]HH)2(CF3){1|N<2>,5|C<3>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	58.6440	0.000	1	58.6440	0.000	1	58.6440	0.000	1	58.9836	0.659	24	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:2:2:	4:4:2:2:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-2:C-2:	C[3]-4:C[3]-4:C-2:C-2:	C[3](C[3]C[3]CC)2(CH3)2	C[3](C[3]C[3]CC)2(CN)2	C[3](C[3]C[3]CC)2(CN)2	C[3](C[3]C[3]CC)2(CH3)2	C[3](C[3]C[3]CC)2(CN)2	C[3](C[3]C[3]CC)2(CN)2	61.1360	0.000	1	61.1360	0.000	1	61.1360	0.000	1	61.1360	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	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	60.2437	0.000	1	60.2437	0.000	1	60.1354	0.023	2	59.8609	0.238	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	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[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	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	60.0271	0.000	1	60.0271	0.000	1	60.1354	0.023	2	59.8609	0.238	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	59.3120	0.000	1	59.3120	0.000	1	59.3120	0.000	1	59.8609	0.238	3	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	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)	60.9788	0.536	6	60.9788	0.287	6	60.6635	0.484	40	60.6303	0.517	41	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	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)	60.5822	0.805	12	60.5822	0.647	12	60.6635	0.484	40	60.6303	0.517	41	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	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)	60.6047	0.707	20	60.6047	0.500	20	60.6635	0.484	40	60.6303	0.517	41	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	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)	60.7926	0.196	2	60.7926	0.038	2	60.6635	0.484	40	60.6303	0.517	41	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:Si-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	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[3](C[3]C[3]CH)2(SiSi2O)(CC3)	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)	59.3011	0.000	1	59.3011	0.000	1	59.3011	0.000	1	60.6303	0.517	41	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CH3)2	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[3](C[3]C[3]CH)2(CH3)2	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)	60.4592	0.000	1	60.4592	0.000	1	60.4592	0.000	1	60.4592	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:3:2:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:N-3:O-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	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	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	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	59.1689	0.000	1	59.1689	0.000	1	59.1689	0.000	1	59.1689	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:3:3:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-3:C-3:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CH3)2	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[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[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>}	60.4919	0.000	1	60.4919	0.000	1	60.4919	0.000	1	60.4919	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3](C[3]C[3]Br2)(C[3]C[3]CH)(CCHH)(CH3)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	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)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)2	59.5684	1.012	2	59.5684	1.023	2	59.5684	1.023	2	59.2764	0.980	18	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Br-1:H-1:	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	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	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	60.1160	0.000	1	60.1160	0.000	1	60.1160	0.000	1	59.2764	0.980	18	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	58.9275	0.208	2	58.9275	0.043	2	58.9275	0.043	2	59.2764	0.980	18	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	59.5087	0.000	1	59.5087	0.000	1	59.5087	0.000	1	59.2764	0.980	18	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(CCHH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	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)	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(F)2	57.8903	0.096	2	57.8903	0.009	2	57.8903	0.009	2	59.2764	0.980	18	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	60.2557	0.218	2	60.2557	0.048	2	60.2557	0.048	2	59.2764	0.980	18	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:I-1:	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	59.7365	0.000	1	59.7365	0.000	1	59.7365	0.000	1	59.2764	0.980	18	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3)	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,2|C<3>}	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>}	59.9250	0.000	1	59.9250	0.000	1	59.9250	0.000	1	59.2764	0.980	18	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(C[5]C[5]2O)(CH3)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(C[5]C[5]2O)(CH3){3|C<4>,3|H<1>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H){1|O<2>,2|C<4>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2{1|O<2>,2|C<4>}	60.0132	0.161	3	60.0132	0.026	3	60.0132	0.026	3	59.2764	0.980	18	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	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[3]-4:F-1:F-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)	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){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>}	C[3](C[3]C[3]N[6]C)(C[3]C[3]CH)(F)2{1|H<1>,2|C<4>}	57.5302	0.437	2	57.5302	0.191	2	57.5302	0.191	2	59.2764	0.980	18	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3]-4:C[3]-4:S-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	59.3044	0.000	1	59.3044	0.000	1	59.3044	0.000	1	59.2764	0.980	18	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	59.9323	0.000	1	59.9323	0.000	1	60.8344	0.193	19	60.8540	0.211	23	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	61.2471	0.383	2	61.2471	0.147	2	60.8344	0.193	19	60.8540	0.211	23	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(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[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	60.9965	0.191	9	60.9965	0.037	9	60.8344	0.193	19	60.8540	0.211	23	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	60.1235	0.436	2	60.1235	0.190	2	60.8344	0.193	19	60.8540	0.211	23	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	60.5416	0.130	2	60.5416	0.017	2	60.8344	0.193	19	60.8540	0.211	23	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	61.0430	0.247	3	61.0430	0.061	3	60.8344	0.193	19	60.8540	0.211	23	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	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{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[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H){1|H<1>,2|C<4>}	60.9471	0.610	4	60.9471	0.372	4	60.9471	0.372	4	60.8540	0.211	23	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	59.9945	0.000	1	59.9945	0.000	1	60.2444	0.206	13	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	59.6964	0.000	1	59.6964	0.000	1	60.2444	0.206	13	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	60.5809	0.238	4	60.5809	0.057	4	60.2444	0.206	13	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	59.9523	0.000	1	59.9523	0.000	1	60.2444	0.206	13	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	60.2963	0.000	1	60.2963	0.000	1	60.2444	0.206	13	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	60.1105	0.000	1	60.1105	0.000	1	60.2444	0.206	13	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	59.8977	0.000	1	59.8977	0.000	1	60.2444	0.206	13	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	59.3939	0.000	1	59.3939	0.000	1	60.2444	0.206	13	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	C[3](C[3]C[3]CH)2(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	60.7560	0.132	2	60.7560	0.018	2	60.2444	0.206	13	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|S<2>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H){1|H<1>,2|S<2>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H){2|C<4>}	60.2357	0.000	1	60.2357	0.000	1	60.2357	0.000	1	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[6]C[6]O[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6]O[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<3>,3|C<4>}	60.2052	0.000	1	60.2052	0.000	1	60.2052	0.000	1	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{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|H<1>,1|O<2>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	60.0673	0.000	1	60.7562	1.944	3	60.5019	1.555	4	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){2|H<1>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	61.1007	1.782	2	60.7562	1.944	3	60.5019	1.555	4	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|H<1>,2|C<3>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	59.7389	0.000	1	59.7389	0.000	1	60.5019	1.555	4	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3)	C[3](C[5]C[5]O[5]O)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3){1|C<3>,2|O<2>}	C[3](C[5]C[5]O[5]O)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|O<1>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H){1|C<3>,2|O<2>}	60.7234	0.566	3	60.7234	0.321	3	60.5606	0.320	4	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	C[3](C[5]C[5,5]C[5]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	C[3](C[5]C[5,5]C[5]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,1|O<2>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	60.0725	0.000	1	60.0725	0.000	1	60.5606	0.320	4	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[6]C[5,5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[6]C[5,5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	60.4417	0.000	1	60.4417	0.000	1	60.3493	0.718	10	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	60.6971	0.000	1	60.3390	0.807	9	60.3493	0.718	10	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	59.9029	0.124	2	60.3390	0.807	9	60.3493	0.718	10	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	60.4247	1.085	6	60.3390	0.807	9	60.3493	0.718	10	60.3443	0.469	33	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CP)(C[3]C[3]HH)(CC[6a]HH)2	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[3](C[3]C[3]CP)(C[3]C[3]HH)(CC[6a]HH)2	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	60.0048	0.000	1	60.0048	0.000	1	60.0048	0.000	1	60.0048	0.000	1	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	C[3](C[3]C[3]CC)2(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	C[3](C[3]C[3]CC)2(H)2	59.5490	0.127	2	59.5490	0.016	2	59.5490	0.016	2	88.7357	1138.769	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:H-1:H-1:	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{6|C<4>,8|H<1>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{6|C<4>,8|H<1>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	117.9225	2.971	2	117.9225	8.824	2	117.9225	8.824	2	88.7357	1138.769	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:3:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)2	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[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)2	C[3](C[3]C[3]CC)2(COO)(H)	60.7786	0.116	4	60.7786	0.013	4	60.7786	0.013	4	60.7786	0.013	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	4:4:4:4:	4:4:4:4:	4:4:4:1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:P-4:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HP)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]HP)(CH3)2	C[3](C[3]C[3]CC)2(PC[6a]2Pd)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HP)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]HP)(CH3)2	C[3](C[3]C[3]CC)2(PC[6a]2Pd)(H)	60.5264	0.055	2	60.5264	0.003	2	60.5264	0.003	2	60.5264	0.003	2	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	7:4:4:1:	4:4:1:1:	4:4:1:1:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H){2|C<4>,3|C<3>,3|N<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<2>,2|C<3>,3|N<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<2>,2|C<3>,3|N<3>}	58.6367	0.000	1	58.4442	0.074	2	58.2809	0.196	4	58.2809	0.196	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	7:4:4:1:	4:4:1:1:	4:4:1:1:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H){2|C<4>,3|C<3>,3|N<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>,3|N<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>,3|N<3>}	58.2517	0.000	1	58.4442	0.074	2	58.2809	0.196	4	58.2809	0.196	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	7:4:4:1:	4:4:1:1:	4:4:1:1:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](Nb[3,3x6]N[5,6,6]3C[5a]C[3]2)(C[3]C[3]HH)2(H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](Nb[3,3x6]N[5,6,6]3C[5a]C[3]2)(C[3]C[3]HH)2(H){1|O<2>,2|C<4>,3|N<3>,4|C<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	57.6661	0.000	1	57.6661	0.000	1	58.2809	0.196	4	58.2809	0.196	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3]	C[3]	C[3]	7:4:4:1:	4:4:1:1:	4:4:1:1:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3](Nb[3,3x6]N[5,6,6]3C[6a]C[3]2)(C[3]C[3]HH)2(H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](Nb[3,3x6]N[5,6,6]3C[6a]C[3]2)(C[3]C[3]HH)2(H){2|C<4>,3|N<3>,5|C<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	58.5690	0.000	1	58.5690	0.000	1	58.2809	0.196	4	58.2809	0.196	4	60.0334	3.136	3410	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3x3]	C[3x3]	C[3x3]	4:4:4:2:	4:4:4:4:	4:4:4:4:	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[3x3]-4:C[3x3]-4:Si-4:	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a])	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)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a])	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)	61.4888	0.784	12	61.4888	0.615	12	61.4888	0.615	12	61.4888	0.615	12	60.0130	0.959	115	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3x3]	C[3x3]	C[3x3]	4:4:4:3:	4:4:4:4:	4:4:4:4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:C[6a]-3:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:Si-4:	C[3x3](C[3x3]C[3x3]2Si)3(C[6a]C[6a]2)	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)	C[3x3](C[3x3]C[3x3]2Si)3(C[6a]C[6a]2){2|C<3>,2|F<1>}	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>}	61.2058	1.007	6	61.2058	1.015	6	61.2058	1.015	6	61.2058	1.015	6	60.0130	0.959	115	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3x3]	C[3x3]	C[3x3]	4:4:4:4:	4:4:4:4:	4:4:4:2:	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[3x3]-4:C[3x3]-4:S-2:	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)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a])	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)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a])	59.2495	0.442	21	59.2495	0.195	21	59.2495	0.195	21	59.2495	0.195	21	60.0130	0.959	115	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3x3]	C[3x3]	C[3x3]	4:4:4:4:	4:4:4:4:	4:4:4:3:	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[3x3]-4:C[3x3]-4:C[6a]-3:	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)	C[3x3](C[3x3]C[3x3]2Si)3(C[6a]C[6a]2)	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>}	C[3x3](C[3x3]C[3x3]2Si)3(C[6a]C[6a]2){2|C<3>,2|F<1>}	59.3971	1.026	12	59.3971	1.053	12	59.3971	1.053	12	59.3971	1.053	12	60.0130	0.959	115	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3x3]	C[3x3]	C[3x3]	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3x3]-4:C[3x3]-4:C[3x3]-4:S-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](C[3x3]C[3x3]2Si)3(SC[6a]OO)	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)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a]OO)	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)	61.4137	0.812	3	61.4137	0.659	3	61.4137	0.659	3	59.9904	0.485	64	60.0130	0.959	115	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3x3]	C[3x3]	C[3x3]	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[3x3]-4:C[3x3]-4:S-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)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a]OO)	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)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a]OO)	59.2932	0.624	6	59.2932	0.390	6	59.2932	0.390	6	59.9904	0.485	64	60.0130	0.959	115	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3x3]	C[3x3]	C[3x3]	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[3x3]-4:C[3x3]-4:Si-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)	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){2|C<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>}	60.0000	0.918	6	60.0000	0.842	6	59.9888	0.338	55	59.9904	0.485	64	60.0130	0.959	115	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3x3]	C[3x3]	C[3x3]	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[3x3]-4:C[3x3]-4:Si-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)	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)	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)	60.0000	0.162	3	60.0000	0.026	3	59.9888	0.338	55	59.9904	0.485	64	60.0130	0.959	115	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3x3]	C[3x3]	C[3x3]	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[3x3]-4:C[3x3]-4:Si-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)	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)	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)	60.0000	0.913	15	60.0000	0.833	15	59.9888	0.338	55	59.9904	0.485	64	60.0130	0.959	115	60.1116	8.880	6688
486	486	486	3:SP3_SP3_SP3	C[3x3]	C[3x3]	C[3x3]	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[3x3]-4:C[3x3]-4:Si-4:	C[3x3](C[3x3]C[3x3]2Si)3(SiC3)	C[3x3](C[3x3]C[3x3]2Si)3(SiC3)	C[3x3](C[3x3]C[3x3]2Si)3(SiC3)	C[3x3](C[3x3]C[3x3]2Si)3(SiC3)	C[3x3](C[3x3]C[3x3]2Si)3(SiC3)	C[3x3](C[3x3]C[3x3]2Si)3(SiC3)	59.9802	0.279	31	59.9802	0.078	31	59.9888	0.338	55	59.9904	0.485	64	60.0130	0.959	115	60.1116	8.880	6688
486	486	486	4:SP3_SP3_SP3	C[3,4,5]	C[3,4,5]	C[3,4,5]	4:4:4:1:	4:4:4:1:	4:4:4:3:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	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[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)(H)	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){4|H<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)(H){1|C<3>,3|H<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){4|H<1>}	90.3298	0.227	2	90.3298	0.051	2	90.3298	0.051	2	90.3298	0.051	2	90.0209	0.112	15	89.9783	0.705	29
486	486	486	4:SP3_SP3_SP3	C[3,4,5]	C[3,4,5]	C[3,4,5]	4:4:4:3:	4:4:4:1:	4:4:4:1:	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:C[3,4,5]-4:C[3,5,5]-4:H-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[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[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[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>}	89.6686	0.000	1	89.6686	0.000	1	89.6686	0.000	1	89.6686	0.000	1	90.0209	0.112	15	89.9783	0.705	29
486	486	486	4:SP3_SP3_SP3	C[3,4,5]	C[3,4,5]	C[3,4,5]	4:4:4:3:	4:4:4:3:	4:4:4:3:	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:C[3,4,5]-4:C[3,5,5]-4: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)	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[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[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>}	89.9988	0.330	12	89.9988	0.109	12	89.9988	0.109	12	89.9988	0.109	12	90.0209	0.112	15	89.9783	0.705	29
486	486	486	4:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3,4]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4: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)	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]C)(H)	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]C)(H)	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[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[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>}	90.0000	0.978	2	90.0000	0.956	2	90.0000	0.956	2	90.0000	0.956	2	89.9325	1.394	14	89.9783	0.705	29
486	486	486	4:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3,4]	4:4:4:1:	4:4:4:3:	4:4:4:1:	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]-4:C[3]-4:Br-1:	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)	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){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>}	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>}	90.9471	0.142	4	90.9471	0.020	4	90.9471	0.020	4	90.8724	0.573	6	89.9325	1.394	14	89.9783	0.705	29
486	486	486	4:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3,4]	4:4:4:1:	4:4:4:3:	4:4:4:1:	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]-4:C[3]-4:H-1:	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)	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)	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>}	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>}	91.8932	0.000	1	91.8932	0.000	1	91.8932	0.000	1	90.8724	0.573	6	89.9325	1.394	14	89.9783	0.705	29
486	486	486	4:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3,4]	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	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)	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)(C[6a]C[6a]2)	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){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]H)(C[3]C[3,4]HH)(C[6a]C[6a]2){1|Br<1>,4|C<3>,4|H<1>}	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>}	89.5528	0.000	1	89.5528	0.000	1	89.5528	0.000	1	90.8724	0.573	6	89.9325	1.394	14	89.9783	0.705	29
486	486	486	4:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3,4]	4:4:4:3:	4:4:4:3:	4:4:4:1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	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)	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)	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){1|Br<1>,4|C<3>,4|H<1>}	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>}	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>}	88.8920	0.309	4	88.8920	0.096	4	88.6911	0.274	5	88.9702	0.686	6	89.9325	1.394	14	89.9783	0.705	29
486	486	486	4:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3,4]	4:4:4:3:	4:4:4:3:	4:4:4:1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	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)	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)(C[6a]C[6a]2)	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){4|C<3>,5|H<1>}	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)(C[6a]C[6a]2){1|Br<1>,4|C<3>,4|H<1>}	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>}	87.8873	0.000	1	87.8873	0.000	1	88.6911	0.274	5	88.9702	0.686	6	89.9325	1.394	14	89.9783	0.705	29
486	486	486	4:SP3_SP3_SP3	C[3,4]	C[3,4]	C[3,4]	4:4:4:3:	4:4:4:3:	4:4:4:1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	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)(C[6a]C[6a]2)	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)	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)	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)(C[6a]C[6a]2){1|Br<1>,4|C<3>,4|H<1>}	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>}	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>}	90.3659	0.000	1	90.3659	0.000	1	90.3659	0.000	1	88.9702	0.686	6	89.9325	1.394	14	89.9783	0.705	29
486	486	486	5:SP3_SP3_SP3	C[3,3,4,5]	C[3,3,5]	C[3,3,5]	10:4:4:4:	10:4:4:1:	10:4:4:1:	Nb[5x3,4,6]-10:C[3,3,5]-4:C[3,3,5]-4:Si[4]-4:	Nb[5x3,4,6]-10:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,4,6]-10:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	C[3,3,4,5](Nb[5x3,4,6]C[3,3,5]4N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)2(Si[4]N[4,6]CC)	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	C[3,3,4,5](Nb[5x3,4,6]C[3,3,5]4N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)2(Si[4]N[4,6]CC){2|C<4>,4|H<1>}	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){4|C<4>,4|H<1>}	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){4|C<4>,4|H<1>}	105.4570	0.000	1	105.4570	0.000	1	105.4570	0.000	1	105.4570	0.000	1	105.8061	0.389	7	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,4,5]	C[3,3,5]	C[3,3,5]	12:4:4:4:	12:4:4:1:	12:4:4:1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:Si[4]-4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)2(Si[4]C[3,3,4,5]CC)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H)	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)2(Si[4]C[3,3,4,5]CC){1|H<1>,5|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){2|H<1>,6|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H){1|H<1>,7|C<4>}	105.2897	0.313	3	105.2897	0.098	3	105.2897	0.098	3	105.2897	0.098	3	105.8061	0.389	7	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,4,5]	C[3,3,5]	C[3,3,5]	12:4:4:4:	12:4:4:4:	12:4:4:4:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:Si[4]-4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:C-4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:C-4:	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)2(Si[4]C[3,3,4,5]CC)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3)	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)2(Si[4]C[3,3,4,5]CC){3|C<4>,3|H<1>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3){3|H<1>,5|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3){3|H<1>,5|C<4>}	106.4390	0.079	3	106.4390	0.006	3	106.4390	0.006	3	106.4390	0.006	3	105.8061	0.389	7	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,4,5]	10:4:4:1:	10:4:4:1:	10:4:4:4:	Nb[5x3,4,6]-10:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,4,6]-10:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,4,6]-10:C[3,3,5]-4:C[3,3,5]-4:Si[4]-4:	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	C[3,3,4,5](Nb[5x3,4,6]C[3,3,5]4N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)2(Si[4]N[4,6]CC)	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){4|C<4>,4|H<1>}	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){1|Si<4>,2|C<4>,3|H<1>}	C[3,3,4,5](Nb[5x3,4,6]C[3,3,5]4N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)2(Si[4]N[4,6]CC){2|C<4>,4|H<1>}	109.4375	0.579	2	109.4375	0.335	2	109.4375	0.335	2	109.4375	0.335	2	108.9797	0.555	14	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,4,5]	12:4:4:1:	12:4:4:1:	12:4:4:4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:Si[4]-4:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)2(Si[4]C[3,3,4,5]CC)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H){1|H<1>,7|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)2(Si[4]C[3,3,4,5]CC){1|H<1>,5|C<4>}	108.9660	0.204	3	108.9660	0.042	3	108.9660	0.042	3	108.9660	0.042	3	108.9797	0.555	14	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,4,5]	12:4:4:1:	12:4:4:4:	12:4:4:4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:Si[4]-4:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH)	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)2(Si[4]C[3,3,4,5]CC)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){2|H<1>,6|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)2(Si[4]C[3,3,4,5]CC){1|H<1>,5|C<4>}	110.0640	0.000	1	110.0640	0.000	1	110.0217	0.085	3	110.0217	0.085	3	108.9797	0.555	14	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,4,5]	12:4:4:1:	12:4:4:4:	12:4:4:4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:Si[4]-4:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CH3)	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)2(Si[4]C[3,3,4,5]CC)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){2|H<1>,6|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CH3){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)2(Si[4]C[3,3,4,5]CC){1|H<1>,5|C<4>}	110.0005	0.409	2	110.0005	0.168	2	110.0217	0.085	3	110.0217	0.085	3	108.9797	0.555	14	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,4,5]	12:4:4:4:	12:4:4:4:	12:4:4:4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:C-4:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:Si[4]-4:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3)	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)2(Si[4]C[3,3,4,5]CC)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3){3|H<1>,5|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3){1|Si<4>,2|C<4>,3|H<1>}	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)2(Si[4]C[3,3,4,5]CC){3|C<4>,3|H<1>}	108.3130	0.237	6	108.3130	0.056	6	108.3130	0.056	6	108.3130	0.056	6	108.9797	0.555	14	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	10:4:4:1:	10:4:4:1:	10:4:4:1:	Nb[5x3,4,6]-10:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,4,6]-10:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,4,6]-10:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){1|Si<4>,2|C<4>,3|H<1>}	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){1|Si<4>,2|C<4>,3|H<1>}	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){4|C<4>,4|H<1>}	107.8285	0.995	2	107.8285	0.990	2	107.8285	0.990	2	107.9496	0.668	7	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	10:4:4:1:	10:4:4:1:	10:4:4:1:	Nb[5x3,5,5]-10:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,5,5]-10:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,5,5]-10:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4S[5,5]S[5]2Cl2)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4S[5,5]S[5]2Cl2)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4S[5,5]S[5]2Cl2)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4S[5,5]S[5]2Cl2)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H){2|H<1>,4|C<4>}	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4S[5,5]S[5]2Cl2)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H){2|H<1>,4|C<4>}	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4S[5,5]S[5]2Cl2)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H){2|H<1>,4|C<4>}	107.9980	0.863	5	107.9980	0.745	5	107.9980	0.745	5	107.9496	0.668	7	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	10:4:4:4:	10:4:4:4:	10:4:4:4:	Nb[11x3]-10:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[11x3]-10:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[11x3]-10:C[3,3,5]-4:C[3,3,5]-4:C-4:	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3)	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3)	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3)	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3){1|S<2>,4|H<1>,7|C<4>}	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3){1|S<2>,4|H<1>,7|C<4>}	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3){1|S<2>,4|H<1>,7|C<4>}	107.9942	1.014	5	107.9942	1.029	5	107.9942	1.029	5	108.0042	0.380	13	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	10:4:4:4:	10:4:4:4:	10:4:4:4:	Nb[7x3,4]-10:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[7x3,4]-10:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[7x3,4]-10:C[3,3,5]-4:C[3,3,5]-4:C-4:	C[3,3,5](Nb[7x3,4]Nb[7x3,4]C[3,3,5]4N[3]2N[4]2)(C[3,3,5]Nb[7x3,4]C[3,3,5]C)2(CH3)	C[3,3,5](Nb[7x3,4]Nb[7x3,4]C[3,3,5]4N[3]2N[4]2)(C[3,3,5]Nb[7x3,4]C[3,3,5]C)2(CH3)	C[3,3,5](Nb[7x3,4]Nb[7x3,4]C[3,3,5]4N[3]2N[4]2)(C[3,3,5]Nb[7x3,4]C[3,3,5]C)2(CH3)	C[3,3,5](Nb[7x3,4]Nb[7x3,4]C[3,3,5]4N[3]2N[4]2)(C[3,3,5]Nb[7x3,4]C[3,3,5]C)2(CH3){1|C<3>,2|N<3>,9|C<4>}	C[3,3,5](Nb[7x3,4]Nb[7x3,4]C[3,3,5]4N[3]2N[4]2)(C[3,3,5]Nb[7x3,4]C[3,3,5]C)2(CH3){1|C<3>,2|N<3>,9|C<4>}	C[3,3,5](Nb[7x3,4]Nb[7x3,4]C[3,3,5]4N[3]2N[4]2)(C[3,3,5]Nb[7x3,4]C[3,3,5]C)2(CH3){1|C<3>,2|N<3>,9|C<4>}	108.0105	0.252	8	108.0105	0.063	8	108.0105	0.063	8	108.0042	0.380	13	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	11:4:4:1:	11:4:4:1:	11:4:4:1:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H){2|Cl<1>,1|H<1>,8|C<4>}	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H){2|Cl<1>,2|H<1>,7|C<4>}	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H){2|Cl<1>,1|H<1>,8|C<4>}	107.8090	0.211	2	107.8090	0.044	2	107.8090	0.044	2	107.9646	0.272	12	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	11:4:4:1:	11:4:4:1:	11:4:4:1:	Nb[9x3]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[9x3]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[9x3]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[9x3]C[3,3,5]4Nb[9x3]B[3,3]H[3]2N[3]2)(C[3,3,5]C[3,3,5]Nb[9x3]H)2(H)	C[3,3,5](Nb[9x3]C[3,3,5]4Nb[9x3]B[3,3]H[3]2N[3]2)(C[3,3,5]C[3,3,5]Nb[9x3]H)2(H)	C[3,3,5](Nb[9x3]C[3,3,5]4Nb[9x3]B[3,3]H[3]2N[3]2)(C[3,3,5]C[3,3,5]Nb[9x3]H)2(H)	C[3,3,5](Nb[9x3]C[3,3,5]4Nb[9x3]B[3,3]H[3]2N[3]2)(C[3,3,5]C[3,3,5]Nb[9x3]H)2(H){1|B<5>,2|C<3>,2|H<2>,4|H<1>,5|C<4>}	C[3,3,5](Nb[9x3]C[3,3,5]4Nb[9x3]B[3,3]H[3]2N[3]2)(C[3,3,5]C[3,3,5]Nb[9x3]H)2(H){1|B<5>,2|C<3>,2|H<2>,4|H<1>,5|C<4>}	C[3,3,5](Nb[9x3]C[3,3,5]4Nb[9x3]B[3,3]H[3]2N[3]2)(C[3,3,5]C[3,3,5]Nb[9x3]H)2(H){1|B<5>,2|C<3>,2|H<2>,4|H<1>,5|C<4>}	107.9957	0.566	10	107.9957	0.320	10	107.9957	0.320	10	107.9646	0.272	12	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	11:4:4:1:	11:4:4:4:	11:4:4:1:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(CH3)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H){2|Cl<1>,2|H<1>,7|C<4>}	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(CH3){2|Cl<1>,2|H<1>,7|C<4>}	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H){2|Cl<1>,1|H<1>,8|C<4>}	109.1220	0.180	2	109.1220	0.032	2	109.1220	0.032	2	109.1220	0.032	2	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	11:4:4:4:	11:4:4:1:	11:4:4:1:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(CH3)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(CH3){2|Cl<1>,2|H<1>,7|C<4>}	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H){2|Cl<1>,2|H<1>,7|C<4>}	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H){2|Cl<1>,2|H<1>,7|C<4>}	106.1370	0.000	1	106.1370	0.000	1	106.1370	0.000	1	106.1370	0.000	1	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	11:4:4:4:	11:4:4:4:	11:4:4:4:	Nb[11x3]-11:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[11x3]-11:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[11x3]-11:C[3,3,5]-4:C[3,3,5]-4:C-4:	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4H)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3)	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4H)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3)	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4H)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3)	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4H)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3){1|S<2>,3|H<1>,7|C<4>}	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4H)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3){1|S<2>,3|H<1>,7|C<4>}	C[3,3,5](Nb[11x3]C[3,3,5]4Nb[11x3]B[3x3]4H)(C[3,3,5]C[3,3,5]Nb[11x3]C)2(CH3){1|S<2>,3|H<1>,7|C<4>}	107.9884	2.732	5	107.9884	7.464	5	107.9884	7.464	5	107.9884	7.464	5	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	12:4:4:1:	12:4:4:4:	12:4:4:1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H){1|H<1>,7|C<4>}	108.6450	0.000	1	108.6450	0.000	1	108.5683	0.070	3	108.5683	0.070	3	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	12:4:4:1:	12:4:4:4:	12:4:4:1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CH3)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CH3){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H){1|H<1>,7|C<4>}	108.5300	0.363	2	108.5300	0.132	2	108.5683	0.070	3	108.5683	0.070	3	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	12:4:4:4:	12:4:4:1:	12:4:4:1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){2|H<1>,6|C<4>}	106.7750	0.000	1	106.7750	0.000	1	106.8560	0.028	3	106.8560	0.028	3	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	12:4:4:4:	12:4:4:1:	12:4:4:1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CH3)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CH3){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){2|H<1>,6|C<4>}	106.8965	0.213	2	106.8965	0.045	2	106.8560	0.028	3	106.8560	0.028	3	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	12:4:4:4:	12:4:4:4:	12:4:4:4:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:C-4:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3){1|Si<4>,2|C<4>,3|H<1>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3){1|Si<4>,2|C<4>,3|H<1>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(CH3){3|H<1>,5|C<4>}	108.3432	0.717	5	108.3432	0.515	5	108.3432	0.515	5	108.3432	0.515	5	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	13:4:4:1:	13:4:4:1:	13:4:4:1:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(H)	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(H)	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(H)	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(H){4|C<3>,6|H<1>}	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(H){4|C<3>,6|H<1>}	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(H){4|C<3>,6|H<1>}	107.9962	0.592	5	107.9962	0.351	5	107.9962	0.351	5	108.0116	0.258	7	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	13:4:4:1:	13:4:4:1:	13:4:4:1:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[12x3]-13:C[3x3,5]-4:C[3,3,5]-4:H-1:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H)	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H)	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H)	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H){4|C<3>,6|H<1>}	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H){4|C<3>,7|H<1>}	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H){4|C<3>,6|H<1>}	108.0500	0.376	2	108.0500	0.142	2	108.0500	0.142	2	108.0116	0.258	7	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	14:4:4:4:	14:4:4:4:	14:4:4:4:	Nb[15x3]-14:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[15x3]-14:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[15x3]-14:C[3,3,5]-4:C[3,3,5]-4:C-4:	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3)	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3)	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3)	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3){1|S<2>,3|H<1>,4|H<2>,7|C<4>}	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3){1|S<2>,3|H<1>,4|H<2>,7|C<4>}	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3){1|S<2>,3|H<1>,4|H<2>,7|C<4>}	107.9969	0.595	10	107.9938	0.190	19	107.9938	0.190	19	107.9938	0.190	19	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	14:4:4:4:	14:4:4:4:	14:4:4:4:	Nb[15x3]-14:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[15x3]-14:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[15x3]-14:C[3,3,5]-4:C[3,3,5]-4:C-4:	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3)	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3)	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3)	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3){1|Se<2>,3|H<1>,4|H<2>,7|C<4>}	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3){1|Se<2>,3|H<1>,4|H<2>,7|C<4>}	C[3,3,5](Nb[15x3]C[3,3,5]4Nb[15x3]B[5x3]4H[3]4)(C[3,3,5]C[3,3,5]Nb[15x3]C)2(CH3){1|Se<2>,3|H<1>,4|H<2>,7|C<4>}	107.9904	0.175	9	107.9938	0.190	19	107.9938	0.190	19	107.9938	0.190	19	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(H)	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[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(H){2|C<3>,5|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[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(H){2|C<3>,5|H<1>}	108.3572	0.393	4	108.3572	0.155	4	107.9818	0.740	79	107.9818	0.740	79	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(H)	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)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(H){2|Si<4>,5|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>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(H){2|Si<4>,5|H<1>}	107.5140	0.936	3	107.5140	0.876	3	107.9818	0.740	79	107.9818	0.740	79	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(H)	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)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(H){2|Si<4>,5|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>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(H){2|Si<4>,5|H<1>}	108.1376	0.782	8	108.1376	0.612	8	107.9818	0.740	79	107.9818	0.740	79	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,1|B<4>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,1|B<4>,5|H<1>}	107.5425	0.654	2	107.5425	0.428	2	107.9818	0.740	79	107.9818	0.740	79	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	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[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<3>,5|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[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<3>,5|H<1>}	108.6655	0.497	4	108.0840	1.381	8	107.9818	0.740	79	107.9818	0.740	79	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	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[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<4>,5|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<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<4>,5|H<1>}	107.5025	1.440	4	108.0840	1.381	8	107.9818	0.740	79	107.9818	0.740	79	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	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)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,1|B<4>,5|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>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,1|B<4>,5|H<1>}	107.6050	0.191	2	107.6050	0.036	2	107.9818	0.740	79	107.9818	0.740	79	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NO)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NO)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NO)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NO)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NO)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NO)(H){7|H<1>}	107.9626	1.678	10	107.9626	2.815	10	107.9818	0.740	79	107.9818	0.740	79	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NP)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NP)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NP)(H){7|H<1>}	107.9521	0.442	19	107.9521	0.195	19	107.9818	0.740	79	107.9818	0.740	79	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Se2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Se2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Se2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Se2)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Se2)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Se2)(H){7|H<1>}	108.0406	0.734	19	108.0406	0.539	19	107.9818	0.740	79	107.9818	0.740	79	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H)	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]9Te2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H){2|C<4>,5|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]9Te2)(H){1|C<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H){2|C<4>,5|H<1>}	107.7592	0.204	4	107.7592	0.042	4	107.9818	0.740	79	107.9818	0.740	79	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:1:	4:4:12:4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:Si-4:	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)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	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){1|B<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,1|B<4>,5|H<1>}	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>}	109.6235	0.145	2	109.6235	0.021	2	109.6235	0.021	2	109.6235	0.021	2	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:3:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-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](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[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]H)2(Nb[10x3]C[3,3,5]9Br2)(H)	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[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]H)2(Nb[10x3]C[3,3,5]9Br2)(H){2|C<3>,5|H<1>}	107.6960	0.327	4	107.6960	0.107	4	107.7562	0.121	8	107.7562	0.121	8	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:3:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-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](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[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]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	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[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]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<3>,5|H<1>}	107.8165	0.407	4	107.8165	0.166	4	107.7562	0.121	8	107.7562	0.121	8	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:4:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:B-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(BC[6a]2Cl)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(BC[6a]2Cl){1|Si<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,1|B<4>,5|H<1>}	109.7935	0.026	2	109.7935	0.001	2	109.7935	0.001	2	109.5530	0.955	20	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:4:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12: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)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(CC3)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	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<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(CC3){1|C<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<4>,5|H<1>}	109.6887	0.720	4	109.6887	0.518	4	109.4861	0.321	8	109.5530	0.955	20	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:4:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12: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]9Te2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(CC3)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H)	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]9Te2)(H){1|C<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(CC3){1|C<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H){2|C<4>,5|H<1>}	109.2835	0.347	4	109.2835	0.120	4	109.4861	0.321	8	109.5530	0.955	20	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:4:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	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](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)	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]H)2(Nb[10x3]C[3,3,5]9CH)(H)	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>}	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]H)2(Nb[10x3]C[3,3,5]9CH)(H){2|Si<4>,5|H<1>}	110.7057	0.662	3	110.7057	0.438	3	109.5584	1.750	10	109.5530	0.955	20	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:1:	4:4:12:4:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	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](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)	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]H)2(Nb[10x3]C[3,3,5]9CP)(H)	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>}	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]H)2(Nb[10x3]C[3,3,5]9CP)(H){2|Si<4>,5|H<1>}	109.0667	1.241	7	109.0667	1.539	7	109.5584	1.750	10	109.5530	0.955	20	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:3:	4:4:12:1:	4:4:12:1:	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:C[3,3,5]-4:Nb[10x3]-12:H-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[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[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[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>}	107.8490	0.194	2	107.8490	0.038	2	107.4325	0.408	4	107.4325	0.408	4	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:3:	4:4:12:1:	4:4:12:1:	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:C[3,3,5]-4:Nb[10x3]-12:H-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[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[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[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>}	107.0160	0.701	2	107.0160	0.492	2	107.4325	0.408	4	107.4325	0.408	4	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:4:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:B-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(BC[6a]2Cl)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(BC[6a]2Cl){1|Si<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,6|H<1>}	105.2390	0.000	1	105.2390	0.000	1	105.2390	0.000	1	105.1990	0.662	12	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:4:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(CC3)	C[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[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[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(CC3){1|C<4>,6|H<1>}	C[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<4>,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<4>,6|H<1>}	105.4910	0.069	2	105.4910	0.005	2	105.6848	0.107	4	105.1990	0.662	12	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:4:	4:4:12:1:	4:4:12:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(CC3)	C[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]9Te2)(H)	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]9Te2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(CC3){1|C<4>,6|H<1>}	C[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]9Te2)(H){1|C<4>,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]9Te2)(H){1|C<4>,6|H<1>}	105.8785	0.408	2	105.8785	0.166	2	105.6848	0.107	4	105.1990	0.662	12	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:4:	4:4:12:1:	4:4:12:1:	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[3,3,5]-4:Nb[10x3]-12:H-1:	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)	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)	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>}	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>}	103.6195	0.047	2	103.6195	0.002	2	104.9157	0.909	7	105.1990	0.662	12	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:4:	4:4:12:1:	4:4:12:1:	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[3,3,5]-4:Nb[10x3]-12:H-1:	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)	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)	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>}	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>}	105.4215	0.497	4	105.4215	0.247	4	104.9157	0.909	7	105.1990	0.662	12	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:4:	4:4:12:1:	4:4:12:1:	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[3,3,5]-4:Nb[10x3]-12:H-1:	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)	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)	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>}	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>}	105.4850	0.000	1	105.4850	0.000	1	104.9157	0.909	7	105.1990	0.662	12	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:12:4:	4:4:12:4:	4:4:12:4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)2(Nb[10x3]C[3,3,5]9CC)(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)2(Nb[10x3]C[3,3,5]9CC)(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)2(Nb[10x3]C[3,3,5]9CC)(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)2(Nb[10x3]C[3,3,5]9CC)(CH3){7|C<4>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)2(Nb[10x3]C[3,3,5]9CC)(CH3){7|C<4>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)2(Nb[10x3]C[3,3,5]9CC)(CH3){7|C<4>}	107.6448	0.442	4	107.6448	0.195	4	107.6448	0.195	4	107.6448	0.195	4	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:13:1:	4:4:13:1:	4:4:13:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-13:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-13:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-13:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Si2H)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Si2H)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Si2H)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Si2H)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Si2H)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Si2H)(H){7|H<1>}	107.9868	0.426	43	107.9868	0.181	43	107.9814	0.163	52	107.9591	0.178	55	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:13:1:	4:4:13:1:	4:4:13:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-13:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-13:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-13:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9SiHH)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9SiHH)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9SiHH)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9SiHH)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9SiHH)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9SiHH)(H){7|H<1>}	107.9556	0.294	9	107.9556	0.086	9	107.9814	0.163	52	107.9591	0.178	55	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:13:1:	4:4:13:1:	4:4:13:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:H-1:	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)(H)	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)	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)(H)	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)(H){2|Si<4>,2|C<3>,7|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>}	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)(H){2|Si<4>,2|C<3>,7|H<1>}	107.5733	0.634	3	107.5733	0.402	3	107.5733	0.402	3	107.9591	0.178	55	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:13:1:	4:4:13:4:	4:4:13:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:H-1:	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](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)	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]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(H)	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>}	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]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(H){2|Si<4>,2|C<3>,7|H<1>}	109.7370	0.149	4	109.7370	0.022	4	109.7370	0.022	4	109.7370	0.022	4	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:13:4:	4:4:13:1:	4:4:13:1:	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[3,3,5]-4:Nb[11x3]-13:H-1:	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)	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)	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>}	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>}	105.1325	0.142	2	105.1325	0.020	2	105.1325	0.020	2	105.1325	0.020	2	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:6:4:	4:4:6:4:	4:4:6:4:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3){1|N<3>,3|C<4>}	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3){1|N<3>,3|C<4>}	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3){1|N<3>,3|C<4>}	108.0155	0.494	4	107.9936	0.067	22	107.9963	0.070	28	107.9963	0.070	28	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:6:4:	4:4:6:4:	4:4:6:4:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3){2|C<3>,3|C<4>}	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3){2|C<3>,3|C<4>}	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4C[5])(CH3){2|C<3>,3|C<4>}	107.9887	0.197	18	107.9936	0.067	22	107.9963	0.070	28	107.9963	0.070	28	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:6:4:	4:4:6:4:	4:4:6:4:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C[3,3,5]-4:C[3,3,5]-4:B[5x3]-6:C-4:	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3)	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3){2|C<4>}	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3){2|C<4>}	C[3,3,5](C[3,3,5]C[3,3,5]B[5x3]C)2(B[5x3]C[3,3,5]4Fe)(CH3){2|C<4>}	108.0063	0.310	6	108.0063	0.096	6	107.9963	0.070	28	107.9963	0.070	28	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:8:1:	4:4:8:1:	4:4:8:1:	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:I[5x3,4]-8: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)	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[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[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>}	107.9866	0.883	5	107.9866	0.779	5	107.9866	0.779	5	107.9586	0.645	43	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:8:1:	4:4:8:1:	4:4:8:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3,6]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3,6]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3,6]-8:H-1:	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2N)(H)	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2N)(H)	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2N)(H)	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2N)(H){2|H<1>,4|C<3>}	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2N)(H){2|H<1>,4|C<3>}	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2N)(H){2|H<1>,4|C<3>}	107.9704	0.413	9	107.9704	0.171	9	107.9704	0.171	9	107.9586	0.645	43	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:8:1:	4:4:8:1:	4:4:8:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4CNN)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4CNN)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4CNN)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4CNN)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4CNN)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4CNN)(H){2|H<1>}	107.9832	1.744	5	107.9832	3.042	5	107.9501	0.807	29	107.9586	0.645	43	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:8:1:	4:4:8:1:	4:4:8:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2N)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2N)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2N)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2N)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2N)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2N)(H){2|H<1>}	107.9816	0.678	5	107.9816	0.460	5	107.9501	0.807	29	107.9586	0.645	43	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:8:1:	4:4:8:1:	4:4:8:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H)	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)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H){1|Si<4>,1|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>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H){1|Si<4>,1|H<1>}	107.6570	0.054	2	107.6570	0.003	2	107.9501	0.807	29	107.9586	0.645	43	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:8:1:	4:4:8:1:	4:4:8:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNN)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNN)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNN)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNN)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNN)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNN)(H){2|H<1>}	107.9934	0.603	5	107.9934	0.364	5	107.9501	0.807	29	107.9586	0.645	43	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:8:1:	4:4:8:1:	4:4:8:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H)	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)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H){1|Si<4>,1|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>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H){1|Si<4>,1|H<1>}	107.7675	0.377	2	107.7675	0.142	2	107.9501	0.807	29	107.9586	0.645	43	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:8:1:	4:4:8:1:	4:4:8:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4SiNP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4SiNP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4SiNP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4SiNP)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4SiNP)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4SiNP)(H){2|H<1>}	107.9914	0.865	10	107.9914	0.747	10	107.9501	0.807	29	107.9586	0.645	43	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:8:1:	4:4:8:1:	4:4:8:4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:Si-4:	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)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H)	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){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H){1|Si<4>,1|H<1>}	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>}	109.6370	0.185	2	109.6370	0.034	2	109.6247	0.018	3	109.6247	0.018	3	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:8:1:	4:4:8:1:	4:4:8:4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:Si-4:	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)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H)	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){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H){1|Si<4>,1|H<1>}	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>}	109.6000	0.000	1	109.6000	0.000	1	109.6247	0.018	3	109.6247	0.018	3	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:8:4:	4:4:8:1:	4:4:8:1:	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[3,3,5]-4:Nb[5x3]-8:H-1:	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)	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)	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>}	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>}	105.3950	0.000	1	105.3950	0.000	1	105.3840	0.000	2	105.3840	0.000	2	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:8:4:	4:4:8:1:	4:4:8:1:	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[3,3,5]-4:Nb[5x3]-8:H-1:	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)	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)	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>}	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>}	105.3730	0.000	1	105.3730	0.000	1	105.3840	0.000	2	105.3840	0.000	2	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:9:1:	4:4:9:1:	4:4:9:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3,6]-9:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3,6]-9:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3,6]-9:H-1:	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2HN)(H)	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2HN)(H)	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2HN)(H)	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2HN)(H){2|H<1>,4|C<3>}	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2HN)(H){2|H<1>,4|C<3>}	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2HN)(H){2|H<1>,4|C<3>}	107.9828	1.012	10	107.9828	1.024	10	107.9828	1.024	10	107.9864	0.593	18	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:9:1:	4:4:9:1:	4:4:9:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-9:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-9:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-9:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClRhNP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClRhNP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClRhNP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClRhNP)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClRhNP)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClRhNP)(H){2|H<1>}	107.9938	0.426	5	107.9938	0.182	5	107.9909	0.123	8	107.9864	0.593	18	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	4:4:9:1:	4:4:9:1:	4:4:9:1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-9:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-9:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-9:H-1:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4GeC3)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4GeC3)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4GeC3)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4GeC3)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4GeC3)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4GeC3)(H){2|H<1>}	107.9860	0.257	3	107.9860	0.066	3	107.9909	0.123	8	107.9864	0.593	18	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	9:4:4:1:	9:4:4:1:	9:4:4:1:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H){1|H<1>,5|C<4>}	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H){2|H<1>,4|C<4>}	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H){1|H<1>,5|C<4>}	108.1325	0.351	4	108.1325	0.123	4	108.1325	0.123	4	108.1325	0.123	4	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	9:4:4:1:	9:4:4:4:	9:4:4:1:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(CH3)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H){2|H<1>,4|C<4>}	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(CH3){2|H<1>,4|C<4>}	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H){1|H<1>,5|C<4>}	108.2537	0.417	4	108.2537	0.174	4	108.2537	0.174	4	108.2537	0.174	4	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	9:4:4:4:	9:4:4:1:	9:4:4:1:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:C-4:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(CH3)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(CH3){2|H<1>,4|C<4>}	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H){2|H<1>,4|C<4>}	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H){2|H<1>,4|C<4>}	106.9850	0.216	2	106.9850	0.047	2	106.9850	0.047	2	106.9850	0.047	2	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3,3,5]	9:4:4:4:	9:4:4:4:	9:4:4:4:	I[8x3,5]-9:C[3,3,5]-4:C[3,3,5]-4:C-4:	I[8x3,5]-9:C[3,3,5]-4:C[3,3,5]-4:C-4:	I[8x3,5]-9:C[3,3,5]-4:C[3,3,5]-4:C-4:	C[3,3,5](I[8x3,5]C[3,3,5]4C[3,3,6]2C[3,5,6]2)(C[3,3,5]C[3,3,5]I[8x3,5]C)2(CH3)	C[3,3,5](I[8x3,5]C[3,3,5]4C[3,3,6]2C[3,5,6]2)(C[3,3,5]C[3,3,5]I[8x3,5]C)2(CH3)	C[3,3,5](I[8x3,5]C[3,3,5]4C[3,3,6]2C[3,5,6]2)(C[3,3,5]C[3,3,5]I[8x3,5]C)2(CH3)	C[3,3,5](I[8x3,5]C[3,3,5]4C[3,3,6]2C[3,5,6]2)(C[3,3,5]C[3,3,5]I[8x3,5]C)2(CH3){1|C<3>,3|C<4>,3|H<1>}	C[3,3,5](I[8x3,5]C[3,3,5]4C[3,3,6]2C[3,5,6]2)(C[3,3,5]C[3,3,5]I[8x3,5]C)2(CH3){1|C<3>,3|C<4>,3|H<1>}	C[3,3,5](I[8x3,5]C[3,3,5]4C[3,3,6]2C[3,5,6]2)(C[3,3,5]C[3,3,5]I[8x3,5]C)2(CH3){1|C<3>,3|C<4>,3|H<1>}	107.8243	0.449	4	107.8243	0.201	4	107.8243	0.201	4	107.8243	0.201	4	107.9692	1.066	375	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3,5]	C[3,3,5]	C[3x3,5]	13:4:4:1:	13:4:4:1:	13:4:4:5:	Nb[12x3]-13:C[3x3,5]-4:C[3,3,5]-4:H-1:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:B[3,3]-5:	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H)	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H)	C[3x3,5](Nb[12x3]C[3,3,5]9B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(B[3,3]Nb[12x3]C[6a]2H[3])	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H){4|C<3>,7|H<1>}	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H){4|C<3>,6|H<1>}	C[3x3,5](Nb[12x3]C[3,3,5]9B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(B[3,3]Nb[12x3]C[6a]2H[3]){6|C<3>,7|H<1>}	109.3820	0.298	2	109.3820	0.089	2	109.3820	0.089	2	109.3820	0.089	2	109.3820	0.089	2	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,3x5,6]	C[3,5,5,6]	C[3,3x5,6]	4:4:4:4:	4:4:4:1:	4:4:4:4:	C[3,3x5,6]-4:C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5,6]-4:	C[3,3x5,6]-4:C[3,5,5,6]-4:C[3x5,6]-4:H-1:	C[3,3x5,6]-4:C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5,6]-4:	C[3,3x5,6](C[3,3x5,6]C[3,5,5,6]2C[5,5,6])(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5,6]C[5,6,6a]O[5,5]C[6a])	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,3x5,6](C[3,3x5,6]C[3,5,5,6]2C[5,5,6])(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5,6]C[5,6,6a]O[5,5]C[6a])	C[3,3x5,6](C[3,3x5,6]C[3,5,5,6]2C[5,5,6])(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5,6]C[5,6,6a]O[5,5]C[6a]){1|C<4>,4|H<1>,5|C<3>}	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[3,3x5,6](C[3,3x5,6]C[3,5,5,6]2C[5,5,6])(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5,6]C[5,6,6a]O[5,5]C[6a]){1|C<4>,4|H<1>,5|C<3>}	108.4888	0.437	4	108.4888	0.191	4	108.4888	0.191	4	108.4888	0.191	4	108.4888	0.191	4	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,4,5]	C[3,4,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-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)	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)(H)	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[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[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)(H){1|C<3>,3|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>}	105.1220	0.000	1	105.1220	0.000	1	104.7210	0.322	2	104.7210	0.322	2	103.9961	0.195	15	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,4,5]	C[3,4,5]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-4:H-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)(H)	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[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H)	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)(H){1|C<3>,3|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[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H){1|C<3>,2|H<1>}	104.3200	0.000	1	104.3200	0.000	1	104.7210	0.322	2	104.7210	0.322	2	103.9961	0.195	15	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,4,5]	C[3,4,5]	C[3,5,5]	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-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](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[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]2H)2(C[5,5]C[3,5,5]HH)(H)	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[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]2H)2(C[5,5]C[3,5,5]HH)(H){1|C<3>,2|H<1>}	104.6610	0.000	1	104.6610	0.000	1	104.6610	0.000	1	104.6610	0.000	1	103.9961	0.195	15	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,4,5]	C[3,4,5]	C[3,5,5]	4:4:4:3:	4:4:4:1:	4:4:4:1:	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:C[3,4,5]-4:C[5,5]-4:H-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[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[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[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>}	104.0830	0.000	1	104.0830	0.000	1	104.0830	0.000	1	104.0830	0.000	1	103.9961	0.195	15	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,4,5]	C[3,4,5]	C[3,5,5]	4:4:4:3:	4:4:4:3:	4:4:3:1:	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:C[3,4,5]-4:C[5,5]-3:H-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[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H)	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[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>}	103.7960	0.216	11	103.7960	0.047	11	103.7960	0.047	11	103.7960	0.047	11	103.9961	0.195	15	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,5,5]	C[3,5,5,6]	C[3,5,5]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:I-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:C[3,5,5]-4:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I){4|C<4>,4|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){2|C<4>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I){1|I<1>,5|C<4>,6|H<1>}	109.0716	0.330	8	109.0716	0.109	8	109.0716	0.109	8	109.0716	0.109	8	107.7914	1.866	16	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,5,5]	C[3,5,5,6]	C[3,5,5]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:C[3,5,5]-4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:I-1:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I){1|I<1>,5|C<4>,6|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|I<1>,4|C<4>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I){4|C<4>,4|H<1>}	106.5113	0.380	8	106.5113	0.144	8	106.5113	0.144	8	106.5113	0.144	8	107.7914	1.866	16	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:3:4:	C[3,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:Si-4:	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)	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)	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){1|Si<4>,1|C<3>,1|O<1>,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>}	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>}	108.6560	0.345	2	108.6560	0.119	2	108.6560	0.119	2	108.6560	0.119	2	108.6560	0.119	2	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,5]	C[3,5,6]	C[3,5]	4:4:4:1:	4:4:4:4:	4:4:4:2:	C[3,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,6]-4:C[3,5]-4:C[5]-4:C[6]-4:	C[3,5]-4:C[3,5]-4:C[3]-4:O-2:	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)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,5]C[3,6]H)(C[5]C[3,5]HH)(C[6]C[6]HH)	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){2|C<4>,3|C<3>,7|H<1>}	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,5]C[3,6]H)(C[5]C[3,5]HH)(C[6]C[6]HH){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	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>}	106.6795	0.511	2	106.6795	0.261	2	106.6795	0.261	2	106.6795	0.261	2	106.6795	0.261	2	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	3:4:4:4:	4:4:3:1:	4:4:4:3:	C[6a]-3:C[3,5]-4:C[3,5]-4:C[3]-4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[3]-4:C[5]-3:	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H)	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH){3|C<3>,7|H<1>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3]HH)2(C[5]C[5]H){2|C<3>,4|H<1>}	105.2490	0.000	1	105.2490	0.000	1	105.2490	0.000	1	105.2490	0.000	1	107.5146	3.849	12	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:2:1:	4:4:4:2:	4:4:2:1:	C[3,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:O[3]-2:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5](C[3,5]C[5,6]C[3]O[3])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[3]O[3]HH)(O[3]C[3])	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6]C[3]O[3])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H){1|O<2>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[3]O[3]HH)(O[3]C[3]){2|C<4>,2|H<1>,2|O<2>}	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	109.1610	0.000	1	109.1610	0.000	1	109.1610	0.000	1	109.1610	0.000	1	107.5146	3.849	12	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:2:4:	4:4:2:4:	4:4:2:1:	C[3,5]-4:C[3,5]-4:O[3]-2:C-4:	C[3,5]-4:C[3,5]-4:O[3]-2:C-4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCCH)	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]C)(O[3]C[3,5])(CC[5]HH)	C[3,5](C[3,5]C[3,5]O[3]C)(C[5]C[3,5]HH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCCH){1|C<4>,2|H<1>}	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]C)(O[3]C[3,5])(CC[5]HH){3|H<1>}	C[3,5](C[3,5]C[3,5]O[3]C)(C[5]C[3,5]HH)(O[3]C[3,5])(H){1|O<2>,2|C<4>}	105.5170	0.000	1	105.5170	0.000	1	105.5170	0.000	1	105.5170	0.000	1	107.5146	3.849	12	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:2:4:	4:4:2:4:	4:4:2:4:	C[3,5]-4:C[3,5]-4:O[3]-2:C-4:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C[3,5]-4:C[3,5]-4:O[3]-2:C-4:	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]C)(O[3]C[3,5])(CC[5]HH)	C[3,5](C[3,5]C[3,5]O[3]C)(C[5]C[3,5]HH)(O[3]C[3,5])(CH3)	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCCH)	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]C)(O[3]C[3,5])(CC[5]HH){3|H<1>}	C[3,5](C[3,5]C[3,5]O[3]C)(C[5]C[3,5]HH)(O[3]C[3,5])(CH3){1|C<4>,1|H<1>,1|O<2>}	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCCH){1|C<4>,2|H<1>}	108.9300	0.000	1	108.9300	0.000	1	108.9300	0.000	1	108.9300	0.000	1	107.5146	3.849	12	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:4:1:	4:4:2:4:	4:4:4:1:	C[3,5]-4:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C[3,5]-4:C[3]-4:C[3,5]-4: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)	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[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[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[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[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>}	105.5930	0.028	2	105.5930	0.001	2	105.5930	0.001	2	105.5930	0.001	2	107.5146	3.849	12	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	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[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[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[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[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[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>}	106.9435	0.161	2	106.9435	0.026	2	106.9435	0.026	2	106.9435	0.026	2	107.5146	3.849	12	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:4:1:	4:4:4:3:	4:4:4:3:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3]-4:C[5]-4:C[6a]-3:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[3,5]HH)(C[6a]C[6a]2)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H){4|C<3>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|C<4>,3|C<3>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[3,5]HH)(C[6a]C[6a]2){2|C<4>,2|H<1>,3|C<3>}	109.2710	0.000	1	109.2710	0.000	1	109.2710	0.000	1	109.2710	0.000	1	107.5146	3.849	12	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:4:2:	4:4:4:1:	4:4:4:4:	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[5]-4:C[3]-4:C-4:	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)	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)	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>}	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>}	110.3305	0.231	2	110.3305	0.053	2	110.3305	0.053	2	110.3305	0.053	2	107.5146	3.849	12	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3,5]	C[3,5]	C[3,5]	4:4:4:3:	4:4:4:1:	4:4:4:1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|C<4>,3|C<3>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H){4|C<3>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H){1|C<4>,1|H<1>,3|C<3>}	106.3130	0.000	1	106.3130	0.000	1	106.3130	0.000	1	106.3130	0.000	1	107.5146	3.849	12	107.8179	1.730	450
486	486	486	5:SP3_SP3_SP3	C[3x3,5]	C[3,3,5]	C[3,3,5]	13:4:4:5:	13:4:4:1:	13:4:4:1:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:B[3,3]-5:	Nb[12x3]-13:C[3x3,5]-4:C[3,3,5]-4:H-1:	Nb[12x3]-13:C[3x3,5]-4:C[3,3,5]-4:H-1:	C[3x3,5](Nb[12x3]C[3,3,5]9B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(B[3,3]Nb[12x3]C[6a]2H[3])	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H)	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H)	C[3x3,5](Nb[12x3]C[3,3,5]9B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(B[3,3]Nb[12x3]C[6a]2H[3]){6|C<3>,7|H<1>}	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H){4|C<3>,7|H<1>}	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H){4|C<3>,7|H<1>}	105.0650	0.000	1	105.0650	0.000	1	105.0650	0.000	1	105.0650	0.000	1	105.0650	0.000	1	107.8179	1.730	450
486	486	486	6:SP3_SP3_SP3	C[3,3,4,6]	C[3,3,6]	C[3,3,6]	3:4:4:3:	13:4:4:1:	13:4:4:1:	Nb[12x3,4,4]-3:C[3,3,6]-4:C[3,3,6]-4:N[4]-3:	Nb[12x3,4,4]-13:C[3,3,4,6]-4:C[3,3,6]-4:H-1:	Nb[12x3,4,4]-13:C[3,3,4,6]-4:C[3,3,6]-4:H-1:	C[3,3,4,6](Nb[12x3,4,4]C[3,3,4,6]C[3,3,6]10Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(N[4]Nb[4,4]C[6a])	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	C[3,3,4,6](Nb[12x3,4,4]C[3,3,4,6]C[3,3,6]10Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(N[4]Nb[4,4]C[6a]){2|C<3>,3|N<3>,8|H<1>}	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){1|C<3>,3|N<3>,8|H<1>}	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){1|C<3>,3|N<3>,8|H<1>}	120.6990	0.482	2	120.6990	0.233	2	120.6990	0.233	2	120.6990	0.233	2	120.6990	0.233	2	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,3,6]	C[3,3,6]	C[3,3,4,6]	13:4:4:1:	13:4:4:1:	3:4:4:3:	Nb[12x3,4,4]-13:C[3,3,4,6]-4:C[3,3,6]-4:H-1:	Nb[12x3,4,4]-13:C[3,3,6]-4:C[3,3,6]-4:H-1:	Nb[12x3,4,4]-3:C[3,3,6]-4:C[3,3,6]-4:N[4]-3:	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	C[3,3,4,6](Nb[12x3,4,4]C[3,3,4,6]C[3,3,6]10Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(N[4]Nb[4,4]C[6a])	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){1|C<3>,3|N<3>,8|H<1>}	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){4|N<3>,7|H<1>}	C[3,3,4,6](Nb[12x3,4,4]C[3,3,4,6]C[3,3,6]10Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(N[4]Nb[4,4]C[6a]){2|C<3>,3|N<3>,8|H<1>}	119.5605	0.349	2	119.5605	0.122	2	119.5605	0.122	2	119.5605	0.122	2	119.5605	0.122	2	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,3,6]	C[3,3,6]	C[3,3,6]	13:4:4:1:	13:4:4:1:	13:4:4:1:	Nb[12x3,4,4]-13:C[3,3,6]-4:C[3,3,6]-4:H-1:	Nb[12x3,4,4]-13:C[3,3,4,6]-4:C[3,3,6]-4:H-1:	Nb[12x3,4,4]-13:C[3,3,6]-4:C[3,3,6]-4:H-1:	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(H)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){4|N<3>,7|H<1>}	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){1|C<3>,3|N<3>,8|H<1>}	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(H){4|N<3>,7|H<1>}	119.6295	0.379	4	119.6295	0.144	4	119.6295	0.144	4	120.0833	0.600	6	120.0833	0.600	6	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,3,6]	C[3,3,6]	C[3,3,6]	13:4:4:1:	13:4:4:1:	13:4:4:1:	Nb[12x3,4,4]-13:C[3,3,6]-4:C[3,3,6]-4:H-1:	Nb[12x3,4,4]-13:C[3,3,6]-4:C[3,3,6]-4:H-1:	Nb[12x3,4,4]-13:C[3,3,6]-4:C[3,3,6]-4:H-1:	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(H)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(H){4|N<3>,7|H<1>}	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){4|N<3>,7|H<1>}	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){4|N<3>,7|H<1>}	120.9910	0.314	2	120.9910	0.099	2	120.9910	0.099	2	120.0833	0.600	6	120.0833	0.600	6	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,3,6]	C[3,3,6]	C[3,5,6]	5:4:4:1:	5:4:4:4:	5:4:3:4:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:H-1:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:C-4:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:Si-4:	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)	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]H)(C[3,5,6]B[3x3,5]C[5,6]Si)(CCHH)	C[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){1|Si<4>,1|B<3>,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]H)(C[3,5,6]B[3x3,5]C[5,6]Si)(CCHH){1|Si<4>,4|C<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>}	113.1550	0.000	1	113.1550	0.000	1	113.1550	0.000	1	113.1550	0.000	1	110.8140	2.542	4	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,3,6]	C[3,3,6]	C[3,5,6]	5:4:4:3:	5:4:4:3:	5:4:3:3:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:C[6a]-3:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:C[6a]-3:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:C[6a]-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[6a])(C[3,5,6]B[3x3,5]C[5,6]C[6a])(C[6a]C[6a]2)	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C[6a])(C[3,5,6]B[3x3,5]C[5,6]C[6a])(C[6a]C[6a]2)	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2)	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C[6a])(C[3,5,6]B[3x3,5]C[5,6]C[6a])(C[6a]C[6a]2){11|C<3>,2|H<1>}	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C[6a])(C[3,5,6]B[3x3,5]C[5,6]C[6a])(C[6a]C[6a]2){11|C<3>,2|H<1>}	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[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2){11|C<3>,2|H<1>}	110.1555	0.480	2	110.1555	0.231	2	110.1555	0.231	2	110.1555	0.231	2	110.8140	2.542	4	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,3,6]	C[3,3,6]	C[3,5,6]	5:4:4:4:	5:4:4:3:	5:4:3:4:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:C-4:	B[3x3,5]-5:C[3,5,6]-4:C[3,3,6]-4:C[6a]-3:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:C-4:	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C[6a])(C[3,5,6]B[3x3,5]C[5,6]C)(CCHH)	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,5,6]B[3x3,5]C[5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C)(C[6a]C[6a]2)	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(C[5,6]C[5,6]C[6a])(CCHH)	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C[6a])(C[3,5,6]B[3x3,5]C[5,6]C)(CCHH){7|C<3>}	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,5,6]B[3x3,5]C[5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C)(C[6a]C[6a]2){1|C<4>,2|F<1>,8|C<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])(CCHH){7|C<3>}	109.7900	0.000	1	109.7900	0.000	1	109.7900	0.000	1	109.7900	0.000	1	110.8140	2.542	4	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,3,6]	C[3,5,6]	C[3,3,6]	5:4:4:3:	5:4:3:3:	5:4:4:4:	B[3x3,5]-5:C[3,5,6]-4:C[3,3,6]-4:C[6a]-3:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:C[6a]-3:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:C-4:	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,5,6]B[3x3,5]C[5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C)(C[6a]C[6a]2)	C[3,5,6](B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2)	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C[6a])(C[3,5,6]B[3x3,5]C[5,6]C)(CCHH)	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,5,6]B[3x3,5]C[5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C)(C[6a]C[6a]2){1|C<4>,2|F<1>,8|C<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[6a])(C[5,6]C[5,6]C[6a])(C[6a]C[6a]2){2|C<4>,2|F<1>,9|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[6a])(C[3,5,6]B[3x3,5]C[5,6]C)(CCHH){7|C<3>}	110.8970	0.000	1	110.8970	0.000	1	110.8970	0.000	1	110.8970	0.000	1	113.8170	25.289	6	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,3,6]	C[3,5,6]	C[3,3,6]	5:4:4:4:	4:5:4:4:	5:4:4:4:	B[3x3,5]-5:C[3,5,6]-4:C[3,3,6]-4:C-4:	C[3x5,6,6]-4:B[3x3,5]-5:C[3,3,6]-4:C-4:	B[3x3,5]-5:C[3,5,6]-4:C[3,3,6]-4:C-4:	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,5,6]C[3x5,6,6]B[3x3,5]C)(C[3,3,6]B[3x3,5]C[3,5,6]C)(CH3)	C[3,5,6](C[3x5,6,6]C[3x5,6,6]C[5,5,6]C[5])(B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(CH3)	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,5,6]C[3x5,6,6]B[3x3,5]C)(C[3,3,6]B[3x3,5]C[3,5,6]C)(CH3)	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,5,6]C[3x5,6,6]B[3x3,5]C)(C[3,3,6]B[3x3,5]C[3,5,6]C)(CH3){3|C<3>,3|C<4>}	C[3,5,6](C[3x5,6,6]C[3x5,6,6]C[5,5,6]C[5])(B[3x3,5]C[3,3,6]2C[3,5,6]C[6a])(C[3,3,6]B[3x3,5]C[3,3,6]C)(CH3){1|H<1>,1|O<1>,1|O<2>,3|C<3>,5|C<4>}	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,5,6]C[3x5,6,6]B[3x3,5]C)(C[3,3,6]B[3x3,5]C[3,5,6]C)(CH3){3|C<3>,3|C<4>}	110.6790	0.148	2	110.6790	0.022	2	110.6790	0.022	2	110.6790	0.022	2	113.8170	25.289	6	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,3,6]	C[3,5,6]	C[3,3,6]	5:4:4:4:	5:4:3:4:	5:4:4:1:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:C-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[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]H)(C[3,5,6]B[3x3,5]C[5,6]Si)(CCHH)	C[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]C)(C[3,5,6]B[3x3,5]C[5,6]Si)(H)	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]H)(C[3,5,6]B[3x3,5]C[5,6]Si)(CCHH){1|Si<4>,4|C<3>}	C[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]C)(C[3,5,6]B[3x3,5]C[5,6]Si)(H){1|Si<4>,1|B<3>,3|C<3>}	110.0510	0.000	1	110.0510	0.000	1	110.0510	0.000	1	110.0510	0.000	1	113.8170	25.289	6	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,3,6]	C[3,5,6]	C[3,3,6]	7:4:4:1:	7:4:4:1:	7:4:4:1:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H)	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H)	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H){1|Nb<8>,1|C<4>,2|H<1>,4|C<3>}	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|N<3>,3|C<4>,3|H<1>,4|C<3>}	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H){1|Nb<8>,1|C<4>,2|H<1>,4|C<3>}	120.2980	0.113	2	120.2980	0.013	2	120.2980	0.013	2	120.2980	0.013	2	113.8170	25.289	6	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,3,6]	C[3,6]	C[3,6]	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3,3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H)	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H)	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H){1|C<3>,3|H<1>}	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H){1|C<4>,3|H<1>}	120.4725	0.315	2	120.4725	0.099	2	120.4725	0.099	2	120.4725	0.099	2	120.4725	0.099	2	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,5,5,6,6]	C[3,4,5,6]	C[3,5,5,6,6]	4:4:4:4:	4:4:4:4:	4:4:4:4:	C[3,4,5,6]-4:C[3,4,5,6]-4:C[3,5,5,6,6]-4:C-4:	C[3,4,5,6]-4:C[3,5,5,6,6]-4:C[4,4,5,6,6]-4:C-4:	C[3,4,5,6]-4:C[3,4,5,6]-4:C[3,5,5,6,6]-4:C-4:	C[3,5,5,6,6](C[3,4,5,6]C[4,4,5,6,6]C[3,4,5,6]C)2(C[3,5,5,6,6]C[3,4,5,6]2C)(CH3)	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3)	C[3,5,5,6,6](C[3,4,5,6]C[4,4,5,6,6]C[3,4,5,6]C)2(C[3,5,5,6,6]C[3,4,5,6]2C)(CH3)	C[3,5,5,6,6](C[3,4,5,6]C[4,4,5,6,6]C[3,4,5,6]C)2(C[3,5,5,6,6]C[3,4,5,6]2C)(CH3){4|C<4>}	C[3,4,5,6](C[3,4,5,6]C[3,5,5,6,6]C[4,4,5,6,6]C)(C[3,5,5,6,6]C[3,5,5,6,6]C[3,4,5,6]C)(C[4,4,5,6,6]C[4,4,5,6,6]C[3,4,5,6]C)(CH3){4|C<4>}	C[3,5,5,6,6](C[3,4,5,6]C[4,4,5,6,6]C[3,4,5,6]C)2(C[3,5,5,6,6]C[3,4,5,6]2C)(CH3){4|C<4>}	109.4043	0.131	8	109.4043	0.017	8	109.4043	0.017	8	109.4043	0.017	8	109.4043	0.017	8	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3,5,6,6]	4:3:4:4:	4:3:3:4:	4:3:4:4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3]C[3,5,6,6]C[6a]C){2|C<4>,9|C<3>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	118.2410	0.000	1	118.2410	0.000	1	118.4997	0.057	3	118.4997	0.057	3	118.6568	0.137	4	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3,5,6,6]	4:3:4:4:	4:3:3:4:	4:3:4:4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3]C[3,5,6,6]C[6a]C){2|C<4>,9|C<3>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	118.6290	0.117	2	118.6290	0.014	2	118.4997	0.057	3	118.4997	0.057	3	118.6568	0.137	4	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,5,6,6]	C[3,5,6,6]	C[3,5,6,6]	4:3:4:4:	4:3:4:4:	4:3:3:4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[3]-4:	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3]C[3,5,6,6]C[6a]C)	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]C[6a]C){11|C<3>,1|C<4>}	C[3,5,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[3])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[3]C[3,5,6,6]C[6a]C){2|C<4>,9|C<3>}	119.1280	0.000	1	119.1280	0.000	1	119.1280	0.000	1	119.1280	0.000	1	118.6568	0.137	4	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,5,6]	C[3,3,6]	C[3,5,6]	7:4:4:1:	7:4:4:1:	8:4:4:1:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	Nb[5x3]-8:C[3,5,6]-4:C[3,5,6]-4:H-1:	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H)	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|N<3>,3|C<4>,3|H<1>,4|C<3>}	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H){1|Nb<8>,1|C<4>,2|H<1>,4|C<3>}	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|C<3>,2|N<3>,3|C<4>,3|H<1>}	121.1005	0.134	2	121.1005	0.018	2	121.1005	0.018	2	121.1005	0.018	2	121.1005	0.018	2	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3,5,6]	8:4:4:1:	7:4:4:1:	8:4:4:1:	Nb[5x3]-8:C[3,5,6]-4:C[3,5,6]-4:H-1:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	Nb[5x3]-8:C[3,5,6]-4:C[3,5,6]-4:H-1:	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|C<3>,2|N<3>,3|C<4>,3|H<1>}	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|N<3>,3|C<4>,3|H<1>,4|C<3>}	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|C<3>,2|N<3>,3|C<4>,3|H<1>}	117.1215	0.077	2	117.1215	0.006	2	117.1215	0.006	2	117.1215	0.006	2	117.1215	0.006	2	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,5,6]	C[3,5,6]	C[3,6]	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[3,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-3: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)	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)	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)	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>}	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>}	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>}	116.8660	0.023	2	116.8660	0.001	2	116.8660	0.001	2	116.8660	0.001	2	116.8660	0.001	2	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3,6]	4:4:3:2:	4:4:4:2:	4:4:2:1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:O[3]-2:	C[3,6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])	C[3,6,6](C[3,6,6]C[3,6]C[6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6])	C[3,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6]){1|O<2>,3|H<1>,5|C<4>}	C[3,6,6](C[3,6,6]C[3,6]C[6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6]){1|C<3>,1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	119.3840	0.000	1	119.3840	0.000	1	119.3840	0.000	1	119.3840	0.000	1	117.0314	2.597	7	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3,6]	4:4:4:2:	4:4:3:2:	4:4:2:1:	C[3,6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6,6]-4:C[3,6]-4:C[6]-3:O[3]-2:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6,6](C[3,6,6]C[3,6]C[6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6])	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]C[6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6]){1|C<3>,1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6]){1|O<2>,3|H<1>,5|C<4>}	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|C<3>,1|O<2>,5|C<4>}	116.0730	0.000	1	116.0730	0.000	1	116.0730	0.000	1	116.0730	0.000	1	117.0314	2.597	7	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3,6]	4:4:4:2:	4:4:4:2:	4:4:2:1:	C[3,6,6]-4:C[3,6]-4:C[3,6]-4:O[3]-2:	C[3,6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[3,6,6](C[3,6,6]C[3,6]2O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6])	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,5|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[3,6]2O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6]){1|C<3>,2|O<2>,4|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|H<1>,2|O<2>,4|C<4>}	117.9290	0.000	1	117.9290	0.000	1	117.9290	0.000	1	116.8055	2.894	4	117.0314	2.597	7	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3,6]	4:4:4:2:	4:4:4:2:	4:4:2:1:	C[3,6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6,6]-4:C[3,6]-4:C[3,6]-4:O[3]-2:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6,6](C[3,6,6]C[3,6]2O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6])	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]2O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6]){1|C<3>,2|O<2>,4|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,5|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|O<2>,6|C<4>}	115.1750	0.000	1	115.1750	0.000	1	115.1750	0.000	1	116.8055	2.894	4	117.0314	2.597	7	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3,6]	4:4:4:2:	4:4:4:2:	4:4:2:1:	C[3,6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6,6]-4:C[5,6]-4:C[3,6]-4:O[3]-2:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6,6](C[3,6,6]C[3,6]C[5,6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6])	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[5,6]C[3,6]C[5]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]C[5,6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6]){1|C<3>,2|O<2>,4|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[5,6]C[3,6]C[5]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|S<3>,2|O<2>,5|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|O<2>,6|C<4>}	115.5370	0.000	1	115.5370	0.000	1	115.5370	0.000	1	116.8055	2.894	4	117.0314	2.597	7	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3,6]	4:4:4:2:	4:4:4:2:	4:4:2:1:	C[3,6,6]-4:C[5,6]-4:C[3,6]-4:O[3]-2:	C[3,6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[5,6]C[3,6]C[5]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[3,6,6](C[3,6,6]C[3,6]C[5,6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6])	C[3,6](C[3,6,6]C[3,6,6]C[5,6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[5,6]C[3,6]C[5]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|S<3>,2|O<2>,5|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[3,6]C[5,6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6]){1|C<3>,2|O<2>,4|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6,6]C[5,6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|H<1>,2|O<2>,4|C<4>}	118.5810	0.000	1	118.5810	0.000	1	118.5810	0.000	1	116.8055	2.894	4	117.0314	2.597	7	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6,6]	C[3,6,6]	C[3,6]	4:4:4:2:	4:4:4:2:	4:4:4:2:	C[3,6,6]-4:C[3,6]-4:C[3,6]-4:O[3]-2:	C[3,6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6,6]-4:C[3,6]-4:C[3]-4:O[3]-2:	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[3,6,6](C[3,6,6]C[3,6]2O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6])	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3])	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,5|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[3,6]2O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6]){1|C<3>,2|O<2>,4|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3]){1|O<2>,2|H<1>,3|C<4>}	116.5410	0.000	1	116.5410	0.000	1	116.5410	0.000	1	116.5410	0.000	1	117.0314	2.597	7	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3,6]	4:4:2:1:	4:4:4:2:	4:4:2:1:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]2O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6])	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|O<2>,6|C<4>}	C[3,6,6](C[3,6,6]C[3,6]2O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6]){1|C<3>,2|O<2>,4|C<4>,5|H<1>}	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O[3]C[3,6])(H){1|O<2>,3|C<4>}	121.1290	0.000	1	121.1290	0.000	1	121.0843	0.004	3	121.0843	0.004	3	119.8183	6.414	4	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3,6]	4:4:2:1:	4:4:4:2:	4:4:2:1:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]C[5,6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6])	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|O<2>,6|C<4>}	C[3,6,6](C[3,6,6]C[3,6]C[5,6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6]){1|C<3>,2|O<2>,4|C<4>,5|H<1>}	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(H){1|O<2>,3|C<4>}	121.1080	0.000	1	121.1080	0.000	1	121.0843	0.004	3	121.0843	0.004	3	119.8183	6.414	4	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3,6]	4:4:2:1:	4:4:4:2:	4:4:2:1:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]C[6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6])	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|C<3>,1|O<2>,5|C<4>}	C[3,6,6](C[3,6,6]C[3,6]C[6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6]){1|C<3>,1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|O<1>,2|C<4>}	121.0160	0.000	1	121.0160	0.000	1	121.0843	0.004	3	121.0843	0.004	3	119.8183	6.414	4	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6,6]	C[3,6]	4:4:4:2:	4:4:4:2:	4:4:2:4:	C[3,6,6]-4:C[3,6]-4:C[3]-4:O[3]-2:	C[3,6,6]-4:C[3,6]-4:C[3,6]-4:O[3]-2:	C[3,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3])	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6])	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH)	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3]){1|O<2>,2|H<1>,3|C<4>}	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,5|C<4>,5|H<1>}	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH){2|C<4>,2|O<2>,3|H<1>}	116.0200	0.000	1	116.0200	0.000	1	116.0200	0.000	1	116.0200	0.000	1	119.8183	6.414	4	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:2:1:	4:4:2:1:	4:3:2:4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:C-4:	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[3,6,6]O)(O[3]C[3,6])(CCCH)	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|O<1>,2|C<4>}	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|C<3>,1|O<2>,5|C<4>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[3,6,6]O)(O[3]C[3,6])(CCCH){1|H<1>,2|C<4>,2|O<2>}	121.9230	0.000	1	121.9230	0.000	1	121.9230	0.000	1	121.9230	0.000	1	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:2:1:	4:4:2:1:	4:4:2:1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6](C[3,6]C[3,6]O[3]H)2(O[3]C[3,6])(H)	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])(H)	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[3,6](C[3,6]C[3,6]O[3]H)2(O[3]C[3,6])(H){1|C<3>,1|H<1>,2|C<4>}	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])(H){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>}	120.3240	0.000	1	120.3240	0.000	1	120.3240	0.000	1	118.8466	0.745	7	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:2:1:	4:4:2:1:	4:4:2:1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	118.4795	0.831	2	118.4795	0.690	2	118.6003	0.385	6	118.8466	0.745	7	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:2:1:	4:4:2:1:	4:4:2:1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	118.6608	0.629	4	118.6608	0.396	4	118.6003	0.385	6	118.8466	0.745	7	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:2:1:	4:4:2:1:	4:4:2:4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CHHO)	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CHHO){1|C<4>,2|H<1>,2|O<2>}	118.7560	1.004	2	118.7560	1.008	2	118.7560	1.008	2	118.7560	1.008	2	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:2:1:	4:4:2:3:	4:4:2:1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-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](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[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]H)2(O[3]C[3,6])(H)	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[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]H)2(O[3]C[3,6])(H){1|C<3>,1|H<1>,2|C<4>}	119.8700	0.000	1	119.8700	0.000	1	119.8700	0.000	1	119.8700	0.000	1	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:2:1:	4:4:2:4:	4:4:2:1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH)	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O[3]C[3,6])(H){1|O<2>,3|C<4>}	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH){2|C<4>,2|O<2>,3|H<1>}	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|O<2>,6|C<4>}	121.0480	0.000	1	121.0480	0.000	1	121.0480	0.000	1	121.4860	0.384	2	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:2:1:	4:4:2:4:	4:4:2:1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[5,6]C[3,6,6]C[5]O[5])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH)	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(H){1|O<2>,3|C<4>}	C[3,6](C[5,6]C[3,6,6]C[5]O[5])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH){1|S<3>,2|C<4>,3|H<1>,3|O<2>}	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|O<2>,6|C<4>}	121.9240	0.000	1	121.9240	0.000	1	121.9240	0.000	1	121.4860	0.384	2	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:2:1:	4:4:4:1:	4:4:2:1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-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])(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[3,6](C[3,6]C[3,6]O[3]H)2(O[3]C[3,6])(H)	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])(H){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]H)(C[3]C[3,6]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3,6](C[3,6]C[3,6]O[3]H)2(O[3]C[3,6])(H){1|C<3>,1|H<1>,2|C<4>}	120.0470	0.000	1	120.0470	0.000	1	120.0470	0.000	1	120.0470	0.000	1	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:2:3:	4:4:4:1:	4:4:2:1:	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:C[3,6]-4:O[3]-2:H-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[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[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[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>}	119.5440	0.000	1	119.5440	0.000	1	119.5440	0.000	1	119.5440	0.000	1	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:2:4:	4:4:4:2:	4:4:2:1:	C[3,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6,6]-4:C[3,6]-4:C[3]-4:O[3]-2:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH)	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3])	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH){2|C<4>,2|O<2>,3|H<1>}	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3]){1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O[3]C[3,6])(H){1|O<2>,3|C<4>}	116.5140	0.000	1	116.5140	0.000	1	116.5140	0.000	1	116.5140	0.000	1	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:4:1:	3:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4: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)	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[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[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[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[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>}	118.1820	0.000	1	118.1820	0.000	1	119.2105	2.116	2	119.2105	2.116	2	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:4:1:	3:4:4:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4: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)	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[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[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[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[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>}	120.2390	0.000	1	120.2390	0.000	1	119.2105	2.116	2	119.2105	2.116	2	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:4:1:	4:4:2:1:	4:4:4:1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	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[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])(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[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[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])(H){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>}	120.1860	0.000	1	120.1860	0.000	1	120.1860	0.000	1	120.1860	0.000	1	119.4438	1.893	20	117.1201	17.154	71
486	486	486	6:SP3_SP3_SP3	C[3,6]	C[3,6]	C[3,6]	4:4:4:1:	4:4:4:1:	4:4:2:3:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:C-3:	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[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[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){1|C<4>,1|O<2>,2|H<1>}	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[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>}	119.9610	0.000	1	119.9610	0.000	1	119.9610	0.000	1	119.9610	0.000	1	119.4438	1.893	20	117.1201	17.154	71